Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262089/Gau-210204.inp" -scrdir="/scratch/webmo-1704971/262089/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 210205. 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) ---------------------------------------------------------- 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=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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 (R)-2-ethoxybutane ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 O 2 B10 1 A9 3 D8 0 C 11 B11 2 A10 1 D9 0 C 12 B12 11 A11 2 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 2 D14 0 H 12 B17 11 A16 2 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 1.53956 B2 1.54218 B3 1.53554 B4 1.11471 B5 1.11439 B6 1.11403 B7 1.11608 B8 1.1163 B9 1.11722 B10 1.42254 B11 1.41999 B12 1.53571 B13 1.11459 B14 1.11344 B15 1.11457 B16 1.11593 B17 1.11751 B18 1.11345 B19 1.11422 B20 1.11415 A1 110.2515 A2 112.59523 A3 110.92211 A4 111.13324 A5 111.69666 A6 109.63414 A7 109.31564 A8 109.59839 A9 109.95745 A10 114.08315 A11 110.95268 A12 111.03554 A13 112.31155 A14 110.61838 A15 110.92511 A16 106.72112 A17 112.1589 A18 110.99256 A19 111.08744 D1 175.16477 D2 -177.74632 D3 -57.98577 D4 62.5343 D5 -62.67345 D6 54.52606 D7 119.00915 D8 -119.56309 D9 60.63847 D10 -83.53547 D11 -55.1597 D12 65.62607 D13 -174.65442 D14 41.52132 D15 158.23958 D16 -178.35327 D17 -58.81278 D18 61.0932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 estimate D2E/DX2 ! ! R2 R(1,19) 1.1134 estimate D2E/DX2 ! ! R3 R(1,20) 1.1142 estimate D2E/DX2 ! ! R4 R(1,21) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.5422 estimate D2E/DX2 ! ! R6 R(2,10) 1.1172 estimate D2E/DX2 ! ! R7 R(2,11) 1.4225 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,8) 1.1161 estimate D2E/DX2 ! ! R10 R(3,9) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.1147 estimate D2E/DX2 ! ! R12 R(4,6) 1.1144 estimate D2E/DX2 ! ! R13 R(4,7) 1.114 estimate D2E/DX2 ! ! R14 R(11,12) 1.42 estimate D2E/DX2 ! ! R15 R(12,13) 1.5357 estimate D2E/DX2 ! ! R16 R(12,17) 1.1159 estimate D2E/DX2 ! ! R17 R(12,18) 1.1175 estimate D2E/DX2 ! ! R18 R(13,14) 1.1146 estimate D2E/DX2 ! ! R19 R(13,15) 1.1134 estimate D2E/DX2 ! ! R20 R(13,16) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,19) 112.1589 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.9926 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.0874 estimate D2E/DX2 ! ! A4 A(19,1,20) 106.9294 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.6718 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.7834 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2515 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.5984 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.9574 estimate D2E/DX2 ! ! A10 A(3,2,10) 108.2105 estimate D2E/DX2 ! ! A11 A(3,2,11) 108.4779 estimate D2E/DX2 ! ! A12 A(10,2,11) 110.3179 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.5952 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.6341 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.3156 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4981 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.4775 estimate D2E/DX2 ! ! A18 A(8,3,9) 107.1657 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9221 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1332 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.6967 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6811 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.3521 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.8688 estimate D2E/DX2 ! ! A25 A(2,11,12) 114.0832 estimate D2E/DX2 ! ! A26 A(11,12,13) 110.9527 estimate D2E/DX2 ! ! A27 A(11,12,17) 110.9251 estimate D2E/DX2 ! ! A28 A(11,12,18) 106.7211 estimate D2E/DX2 ! ! A29 A(13,12,17) 111.9202 estimate D2E/DX2 ! ! A30 A(13,12,18) 108.6691 estimate D2E/DX2 ! ! A31 A(17,12,18) 107.4239 estimate D2E/DX2 ! ! A32 A(12,13,14) 111.0355 estimate D2E/DX2 ! ! A33 A(12,13,15) 112.3115 estimate D2E/DX2 ! ! A34 A(12,13,16) 110.6184 estimate D2E/DX2 ! ! A35 A(14,13,15) 107.7993 estimate D2E/DX2 ! ! A36 A(14,13,16) 107.6798 estimate D2E/DX2 ! ! A37 A(15,13,16) 107.1919 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -178.3533 estimate D2E/DX2 ! ! D2 D(19,1,2,10) -59.3441 estimate D2E/DX2 ! ! D3 D(19,1,2,11) 62.0836 estimate D2E/DX2 ! ! D4 D(20,1,2,3) -58.8128 estimate D2E/DX2 ! ! D5 D(20,1,2,10) 60.1964 estimate D2E/DX2 ! ! D6 D(20,1,2,11) -178.3759 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 61.0932 estimate D2E/DX2 ! ! D8 D(21,1,2,10) -179.8977 estimate D2E/DX2 ! ! D9 D(21,1,2,11) -58.4699 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 175.1648 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -62.6734 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 54.5261 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 55.3131 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 177.4749 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -65.3256 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -64.3791 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 57.7826 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 174.9821 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 60.6385 estimate D2E/DX2 ! ! D20 D(3,2,11,12) -60.0 estimate D2E/DX2 ! ! D21 D(10,2,11,12) -178.365 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -177.7463 estimate D2E/DX2 ! ! D23 D(2,3,4,6) -57.9858 estimate D2E/DX2 ! ! D24 D(2,3,4,7) 62.5343 estimate D2E/DX2 ! ! D25 D(8,3,4,5) 60.0151 estimate D2E/DX2 ! ! D26 D(8,3,4,6) 179.7757 estimate D2E/DX2 ! ! D27 D(8,3,4,7) -59.7042 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -56.6278 estimate D2E/DX2 ! ! D29 D(9,3,4,6) 63.1327 estimate D2E/DX2 ! ! D30 D(9,3,4,7) -176.3472 estimate D2E/DX2 ! ! D31 D(2,11,12,13) -83.5355 estimate D2E/DX2 ! ! D32 D(2,11,12,17) 41.5213 estimate D2E/DX2 ! ! D33 D(2,11,12,18) 158.2396 estimate D2E/DX2 ! ! D34 D(11,12,13,14) -55.1597 estimate D2E/DX2 ! ! D35 D(11,12,13,15) 65.6261 estimate D2E/DX2 ! ! D36 D(11,12,13,16) -174.6544 estimate D2E/DX2 ! ! D37 D(17,12,13,14) -179.6542 estimate D2E/DX2 ! ! D38 D(17,12,13,15) -58.8684 estimate D2E/DX2 ! ! D39 D(17,12,13,16) 60.8511 estimate D2E/DX2 ! ! D40 D(18,12,13,14) 61.878 estimate D2E/DX2 ! ! D41 D(18,12,13,15) -177.3363 estimate D2E/DX2 ! ! D42 D(18,12,13,16) -57.6168 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= 109 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 1.539556 3 6 0 1.446847 0.000000 2.073369 4 6 0 1.511389 0.119496 3.602887 5 1 0 2.568359 0.157578 3.954938 6 1 0 1.003674 1.046831 3.955222 7 1 0 1.025119 -0.748160 4.104662 8 1 0 1.965716 -0.933880 1.750449 9 1 0 2.004879 0.857919 1.627612 10 1 0 -0.510407 0.920452 1.914300 11 8 0 -0.659707 -1.163038 2.025101 12 6 0 -0.052706 -2.382942 1.625409 13 6 0 -0.521996 -2.796118 0.222750 14 1 0 -1.634011 -2.853869 0.173782 15 1 0 -0.183226 -2.083885 -0.563199 16 1 0 -0.118751 -3.799763 -0.046240 17 1 0 1.059283 -2.314494 1.689315 18 1 0 -0.382650 -3.160952 2.356624 19 1 0 -1.030785 0.029634 -0.419967 20 1 0 0.538687 0.889926 -0.399165 21 1 0 0.502500 -0.910023 -0.400864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539556 0.000000 3 C 2.528285 1.542181 0.000000 4 C 3.908883 2.560451 1.535536 0.000000 5 H 4.718350 3.529216 2.196115 1.114709 0.000000 6 H 4.212718 2.817562 2.198551 1.114389 1.799725 7 H 4.296378 2.861884 2.205391 1.114030 1.795653 8 H 2.792891 2.186469 1.116080 2.178885 2.532633 9 H 2.721155 2.182503 1.116299 2.165759 2.494881 10 H 2.184558 1.117220 2.168728 2.753274 3.771602 11 O 2.426707 1.422542 2.406774 2.974552 3.986064 12 C 2.884986 2.385070 2.850919 3.552324 4.330234 13 C 2.853133 3.134443 3.888368 4.905179 5.674842 14 H 3.293138 3.560885 4.609196 5.522065 6.405144 15 H 2.166412 2.966096 3.735132 5.008281 5.745341 16 H 3.801899 4.119108 4.624072 5.597685 6.236228 17 H 3.054954 2.549782 2.377937 3.128972 3.677159 18 H 3.961277 3.287193 3.663183 3.987718 4.719714 19 H 1.113448 2.214300 3.515147 4.759629 5.666568 20 H 1.114219 2.200180 2.780315 4.190004 4.859436 21 H 1.114154 2.201336 2.800315 4.255325 4.937667 6 7 8 9 10 6 H 0.000000 7 H 1.801328 0.000000 8 H 3.116049 2.541955 0.000000 9 H 2.540839 3.110498 1.796432 0.000000 10 H 2.544362 3.152744 3.097835 2.532344 0.000000 11 O 3.372792 2.708383 2.649678 3.367831 2.091770 12 C 4.278704 3.159259 2.487859 3.838859 3.347441 13 C 5.570213 4.653702 3.462730 4.659476 4.083426 14 H 6.039216 5.191994 4.373816 5.397455 4.305507 15 H 5.623721 5.003318 3.360570 4.271027 3.907824 16 H 6.384435 5.277378 3.973208 5.385684 5.126163 17 H 4.054125 2.878971 1.652710 3.310916 3.602697 18 H 4.709867 3.295302 3.292737 4.731076 4.107290 19 H 4.931124 5.030305 3.823360 3.754183 2.552087 20 H 4.381954 4.817095 3.159671 2.501714 2.540404 21 H 4.801660 4.538623 2.601868 3.081798 3.120353 11 12 13 14 15 11 O 0.000000 12 C 1.419989 0.000000 13 C 2.436059 1.535708 0.000000 14 H 2.689900 2.197617 1.114590 0.000000 15 H 2.788242 2.212799 1.113443 1.800221 0.000000 16 H 3.396381 2.192295 1.114570 1.799760 1.793221 17 H 2.096075 1.115925 2.209800 3.137133 2.582795 18 H 2.044096 1.117514 2.169318 2.534759 3.118527 19 H 2.745637 3.310698 2.942248 3.005163 2.281629 20 H 3.395273 3.893624 3.885710 4.366335 3.064574 21 H 2.701861 2.565839 2.235138 2.945070 1.369133 16 17 18 19 20 16 H 0.000000 17 H 2.570203 0.000000 18 H 2.500296 1.800268 0.000000 19 H 3.954207 3.783171 4.278945 0.000000 20 H 4.748680 3.860191 4.985263 1.789910 0.000000 21 H 2.976963 2.579030 3.667958 1.798411 1.800313 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 -0.562732 1.731720 -0.057450 2 6 0 0.422151 0.686297 0.496923 3 6 0 1.428341 0.269157 -0.594818 4 6 0 2.510086 -0.684283 -0.066945 5 1 0 3.244351 -0.935351 -0.867193 6 1 0 3.073653 -0.224499 0.777362 7 1 0 2.073034 -1.642741 0.295557 8 1 0 0.884682 -0.215821 -1.440316 9 1 0 1.928197 1.179727 -1.003634 10 1 0 0.994575 1.125920 1.349708 11 8 0 -0.286977 -0.471141 0.922483 12 6 0 -1.015506 -1.117008 -0.111185 13 6 0 -2.383009 -0.449724 -0.318716 14 1 0 -2.960795 -0.416802 0.633855 15 1 0 -2.291283 0.593327 -0.697380 16 1 0 -2.988276 -1.018101 -1.062265 17 1 0 -0.421585 -1.152230 -1.055275 18 1 0 -1.178723 -2.171449 0.221007 19 1 0 -1.286687 2.077562 0.714592 20 1 0 -0.022235 2.634848 -0.423111 21 1 0 -1.149071 1.317779 -0.909623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9038584 1.8122266 1.4786035 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 342.9689082290 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.52D-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. Inv3: Mode=1 IEnd= 6238092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1093 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1045 871. Error on total polarization charges = 0.01462 SCF Done: E(RB3LYP) = -312.358668747 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0054 ********************************************************************** 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 -- -19.12465 -10.22464 -10.21811 -10.16756 -10.16200 Alpha occ. eigenvalues -- -10.15966 -10.15829 -1.03935 -0.78863 -0.74595 Alpha occ. eigenvalues -- -0.72687 -0.63078 -0.62549 -0.55804 -0.51554 Alpha occ. eigenvalues -- -0.46673 -0.45524 -0.43690 -0.41641 -0.40717 Alpha occ. eigenvalues -- -0.40234 -0.38809 -0.37453 -0.36580 -0.34142 Alpha occ. eigenvalues -- -0.33505 -0.31487 -0.30079 -0.25942 Alpha virt. eigenvalues -- 0.00594 0.01447 0.02081 0.02615 0.04026 Alpha virt. eigenvalues -- 0.04809 0.05220 0.05813 0.05929 0.07260 Alpha virt. eigenvalues -- 0.07752 0.08398 0.08998 0.09157 0.10039 Alpha virt. eigenvalues -- 0.10645 0.12071 0.12409 0.13128 0.13415 Alpha virt. eigenvalues -- 0.14690 0.15180 0.16764 0.17077 0.17964 Alpha virt. eigenvalues -- 0.18091 0.19028 0.19829 0.20052 0.20072 Alpha virt. eigenvalues -- 0.21058 0.22101 0.22917 0.24023 0.24304 Alpha virt. eigenvalues -- 0.24862 0.25233 0.25694 0.26454 0.27477 Alpha virt. eigenvalues -- 0.28387 0.29342 0.30677 0.32617 0.33037 Alpha virt. eigenvalues -- 0.33671 0.37502 0.38769 0.39941 0.40180 Alpha virt. eigenvalues -- 0.41530 0.42581 0.45319 0.45778 0.47613 Alpha virt. eigenvalues -- 0.48993 0.49879 0.51509 0.52246 0.54581 Alpha virt. eigenvalues -- 0.55530 0.56462 0.57139 0.58107 0.60535 Alpha virt. eigenvalues -- 0.60762 0.60944 0.61460 0.63059 0.63827 Alpha virt. eigenvalues -- 0.65021 0.65468 0.65864 0.67864 0.69193 Alpha virt. eigenvalues -- 0.70649 0.70897 0.71381 0.73037 0.73448 Alpha virt. eigenvalues -- 0.74062 0.75539 0.78586 0.80648 0.85139 Alpha virt. eigenvalues -- 0.85664 0.88720 0.89798 0.91004 0.93529 Alpha virt. eigenvalues -- 0.95326 0.96506 0.99990 1.00921 1.03151 Alpha virt. eigenvalues -- 1.06065 1.07714 1.11425 1.13651 1.15440 Alpha virt. eigenvalues -- 1.17435 1.18075 1.18931 1.20577 1.24292 Alpha virt. eigenvalues -- 1.24893 1.26304 1.27701 1.29718 1.31044 Alpha virt. eigenvalues -- 1.31890 1.33097 1.34408 1.36089 1.39426 Alpha virt. eigenvalues -- 1.40310 1.43497 1.46388 1.49464 1.50635 Alpha virt. eigenvalues -- 1.51735 1.54370 1.63125 1.66662 1.70057 Alpha virt. eigenvalues -- 1.72998 1.76467 1.76781 1.77603 1.78849 Alpha virt. eigenvalues -- 1.80617 1.83761 1.85613 1.90926 1.93944 Alpha virt. eigenvalues -- 1.95618 1.98186 1.98605 2.01355 2.06230 Alpha virt. eigenvalues -- 2.09944 2.12843 2.15420 2.15778 2.17124 Alpha virt. eigenvalues -- 2.19411 2.20199 2.22595 2.24345 2.26598 Alpha virt. eigenvalues -- 2.29581 2.30436 2.31996 2.33373 2.34964 Alpha virt. eigenvalues -- 2.36095 2.37790 2.40866 2.42312 2.44236 Alpha virt. eigenvalues -- 2.44599 2.46060 2.49581 2.50400 2.53101 Alpha virt. eigenvalues -- 2.55262 2.62556 2.67343 2.69384 2.70791 Alpha virt. eigenvalues -- 2.73644 2.75617 2.78121 2.78670 2.80204 Alpha virt. eigenvalues -- 2.81081 2.84562 2.86468 2.88152 2.93293 Alpha virt. eigenvalues -- 3.00870 3.03014 3.17821 3.19120 3.24130 Alpha virt. eigenvalues -- 3.24642 3.26039 3.27619 3.29433 3.29759 Alpha virt. eigenvalues -- 3.32576 3.35418 3.38294 3.39160 3.41278 Alpha virt. eigenvalues -- 3.43085 3.46836 3.48139 3.48529 3.51491 Alpha virt. eigenvalues -- 3.53701 3.54677 3.57609 3.58275 3.60806 Alpha virt. eigenvalues -- 3.61064 3.64667 3.65289 3.67909 3.71080 Alpha virt. eigenvalues -- 3.74290 3.80524 3.82361 3.87791 3.92197 Alpha virt. eigenvalues -- 3.98455 4.04161 4.15346 4.17540 4.18333 Alpha virt. eigenvalues -- 4.19426 4.19507 4.21037 4.23997 4.28520 Alpha virt. eigenvalues -- 4.33291 4.42842 4.46741 4.50415 5.18539 Alpha virt. eigenvalues -- 5.43372 5.72196 7.04650 7.10237 7.12352 Alpha virt. eigenvalues -- 7.34771 7.54522 23.84885 23.89689 23.94663 Alpha virt. eigenvalues -- 23.98371 24.00626 24.03642 50.01775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569863 0.092289 -0.063522 -0.058743 0.002320 -0.002723 2 C 0.092289 5.007764 0.147970 0.053826 0.014967 -0.013549 3 C -0.063522 0.147970 5.293611 0.107480 -0.033942 -0.046413 4 C -0.058743 0.053826 0.107480 5.251888 0.391370 0.429385 5 H 0.002320 0.014967 -0.033942 0.391370 0.573482 -0.028883 6 H -0.002723 -0.013549 -0.046413 0.429385 -0.028883 0.570492 7 H -0.002832 -0.005767 -0.065269 0.440722 -0.029537 -0.032823 8 H -0.023260 -0.002835 0.411704 -0.031228 -0.004881 0.007227 9 H -0.001942 -0.071019 0.434888 -0.030700 -0.005919 -0.005827 10 H -0.046940 0.461220 -0.057462 -0.007446 -0.000255 0.004165 11 O -0.080626 0.239838 -0.040822 -0.027151 -0.000129 0.000591 12 C 0.064061 -0.039659 -0.075795 -0.002142 0.000157 -0.002435 13 C -0.133965 0.028293 0.023734 -0.004499 -0.000005 0.000621 14 H 0.008462 0.000354 -0.005846 0.000317 -0.000000 -0.000002 15 H -0.044474 -0.006985 0.009828 -0.000586 -0.000002 -0.000000 16 H 0.008467 -0.007211 0.002253 -0.000081 -0.000001 -0.000000 17 H 0.010628 -0.006141 -0.020120 -0.000230 0.000062 -0.000097 18 H -0.006605 -0.005684 0.021025 -0.000696 -0.000034 0.000056 19 H 0.425901 -0.044977 0.013601 -0.001622 0.000011 -0.000002 20 H 0.378395 -0.049832 0.021869 -0.002141 -0.000033 0.000055 21 H 0.444671 -0.024302 -0.029909 0.000578 -0.000012 0.000034 7 8 9 10 11 12 1 C -0.002832 -0.023260 -0.001942 -0.046940 -0.080626 0.064061 2 C -0.005767 -0.002835 -0.071019 0.461220 0.239838 -0.039659 3 C -0.065269 0.411704 0.434888 -0.057462 -0.040822 -0.075795 4 C 0.440722 -0.031228 -0.030700 -0.007446 -0.027151 -0.002142 5 H -0.029537 -0.004881 -0.005919 -0.000255 -0.000129 0.000157 6 H -0.032823 0.007227 -0.005827 0.004165 0.000591 -0.002435 7 H 0.562734 -0.006757 0.007534 0.000561 0.002837 0.003237 8 H -0.006757 0.603970 -0.036289 0.007137 -0.010913 -0.022053 9 H 0.007534 -0.036289 0.593050 -0.002502 0.010043 0.001121 10 H 0.000561 0.007137 -0.002502 0.602132 -0.062020 0.009525 11 O 0.002837 -0.010913 0.010043 -0.062020 8.271062 0.203999 12 C 0.003237 -0.022053 0.001121 0.009525 0.203999 5.072575 13 C 0.000393 0.002365 0.001382 -0.002102 -0.083113 0.070257 14 H 0.000009 -0.000079 0.000023 0.000013 -0.002153 -0.044000 15 H 0.000002 -0.000217 0.000014 -0.000379 0.000863 -0.063511 16 H -0.000003 0.000093 -0.000017 0.000068 0.008799 -0.019700 17 H -0.000199 0.005464 0.000293 -0.000158 -0.037842 0.462969 18 H -0.000056 0.000411 -0.000023 -0.000163 -0.047980 0.373542 19 H 0.000003 -0.000295 0.000095 -0.005499 -0.000901 -0.000968 20 H -0.000011 0.000378 0.000971 -0.003654 0.010768 -0.016001 21 H 0.000057 0.004064 0.000760 0.007319 -0.007054 0.018733 13 14 15 16 17 18 1 C -0.133965 0.008462 -0.044474 0.008467 0.010628 -0.006605 2 C 0.028293 0.000354 -0.006985 -0.007211 -0.006141 -0.005684 3 C 0.023734 -0.005846 0.009828 0.002253 -0.020120 0.021025 4 C -0.004499 0.000317 -0.000586 -0.000081 -0.000230 -0.000696 5 H -0.000005 -0.000000 -0.000002 -0.000001 0.000062 -0.000034 6 H 0.000621 -0.000002 -0.000000 -0.000000 -0.000097 0.000056 7 H 0.000393 0.000009 0.000002 -0.000003 -0.000199 -0.000056 8 H 0.002365 -0.000079 -0.000217 0.000093 0.005464 0.000411 9 H 0.001382 0.000023 0.000014 -0.000017 0.000293 -0.000023 10 H -0.002102 0.000013 -0.000379 0.000068 -0.000158 -0.000163 11 O -0.083113 -0.002153 0.000863 0.008799 -0.037842 -0.047980 12 C 0.070257 -0.044000 -0.063511 -0.019700 0.462969 0.373542 13 C 5.386744 0.421256 0.459898 0.377906 -0.079730 -0.008397 14 H 0.421256 0.556630 -0.034464 -0.026208 0.006315 -0.006777 15 H 0.459898 -0.034464 0.593833 -0.029744 -0.005844 0.007200 16 H 0.377906 -0.026208 -0.029744 0.570821 -0.001232 -0.004321 17 H -0.079730 0.006315 -0.005844 -0.001232 0.601169 -0.034260 18 H -0.008397 -0.006777 0.007200 -0.004321 -0.034260 0.598957 19 H -0.002529 -0.000854 -0.001595 0.000219 0.000082 -0.000090 20 H 0.017006 -0.000167 0.003037 -0.000125 -0.000022 0.000130 21 H -0.061380 0.001406 -0.002172 0.002673 -0.001123 0.000214 19 20 21 1 C 0.425901 0.378395 0.444671 2 C -0.044977 -0.049832 -0.024302 3 C 0.013601 0.021869 -0.029909 4 C -0.001622 -0.002141 0.000578 5 H 0.000011 -0.000033 -0.000012 6 H -0.000002 0.000055 0.000034 7 H 0.000003 -0.000011 0.000057 8 H -0.000295 0.000378 0.004064 9 H 0.000095 0.000971 0.000760 10 H -0.005499 -0.003654 0.007319 11 O -0.000901 0.010768 -0.007054 12 C -0.000968 -0.016001 0.018733 13 C -0.002529 0.017006 -0.061380 14 H -0.000854 -0.000167 0.001406 15 H -0.001595 0.003037 -0.002172 16 H 0.000219 -0.000125 0.002673 17 H 0.000082 -0.000022 -0.001123 18 H -0.000090 0.000130 0.000214 19 H 0.549978 -0.026222 -0.038535 20 H -0.026222 0.570574 -0.027438 21 H -0.038535 -0.027438 0.581818 Mulliken charges: 1 1 C -0.539426 2 C 0.231441 3 C -0.048862 4 C -0.508303 5 H 0.121264 6 H 0.120130 7 H 0.125167 8 H 0.095995 9 H 0.104063 10 H 0.096442 11 O -0.348097 12 C 0.006087 13 C -0.414136 14 H 0.125765 15 H 0.115297 16 H 0.117345 17 H 0.100017 18 H 0.113550 19 H 0.134199 20 H 0.122465 21 H 0.129597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.153165 2 C 0.327883 3 C 0.151195 4 C -0.141741 11 O -0.348097 12 C 0.219654 13 C -0.055729 Electronic spatial extent (au): = 944.4063 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0402 Y= 0.7129 Z= -1.7712 Tot= 1.9097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0222 YY= -46.1590 ZZ= -49.1072 XY= 1.5067 XZ= 0.8087 YZ= 1.9504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4073 YY= 1.2705 ZZ= -1.6778 XY= 1.5067 XZ= 0.8087 YZ= 1.9504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4826 YYY= -3.4335 ZZZ= 0.0733 XYY= -1.6918 XXY= 0.9859 XXZ= 1.1808 XZZ= 0.5456 YZZ= 1.2270 YYZ= 1.1369 XYZ= 0.6234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.4872 YYYY= -353.5991 ZZZZ= -159.8875 XXXY= 8.0659 XXXZ= -5.0828 YYYX= 9.5706 YYYZ= -2.9274 ZZZX= 1.6260 ZZZY= 4.9141 XXYY= -195.3263 XXZZ= -157.1177 YYZZ= -85.3662 XXYZ= 2.9039 YYXZ= -1.5461 ZZXY= 1.5328 N-N= 3.429689082290D+02 E-N=-1.412169315276D+03 KE= 3.106846509272D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005627075 0.018713114 -0.015095057 2 6 0.021192402 0.004077066 -0.013291091 3 6 0.011493443 0.012047477 0.000782824 4 6 0.002872186 -0.001023900 0.010907300 5 1 -0.012574109 -0.000125019 -0.004004427 6 1 0.005651441 -0.010572560 -0.003826784 7 1 0.005188459 0.010672387 -0.006193256 8 1 -0.003045943 0.019329394 0.002916221 9 1 -0.007150789 -0.010868112 0.003286143 10 1 0.000208604 -0.017666363 -0.001537621 11 8 -0.010351102 0.002740463 0.011855473 12 6 -0.002859568 -0.017883508 -0.001260482 13 6 -0.002483440 -0.018097799 -0.014703981 14 1 0.013099017 0.000784840 0.002221201 15 1 -0.013619529 -0.030422128 0.012857145 16 1 -0.004984702 0.009131636 0.005268098 17 1 -0.018402212 -0.006919710 -0.002418607 18 1 0.004511546 0.012140279 -0.008227803 19 1 0.011184649 -0.001797446 0.006223403 20 1 -0.006263464 -0.007987196 0.006707970 21 1 0.000706036 0.033727084 0.007533331 ------------------------------------------------------------------- Cartesian Forces: Max 0.033727084 RMS 0.011210583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181282168 RMS 0.025391638 Search for a local minimum. Step number 1 out of a maximum of 109 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 0.00294 0.00296 0.01394 Eigenvalues --- 0.01427 0.03476 0.04509 0.04779 0.04830 Eigenvalues --- 0.04892 0.05307 0.05326 0.05387 0.05421 Eigenvalues --- 0.05473 0.05502 0.05798 0.06992 0.08255 Eigenvalues --- 0.11560 0.12158 0.13890 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16210 0.19709 0.21930 Eigenvalues --- 0.22008 0.25000 0.28327 0.28558 0.28902 Eigenvalues --- 0.28918 0.31817 0.31847 0.31942 0.31965 Eigenvalues --- 0.31981 0.32106 0.32119 0.32121 0.32140 Eigenvalues --- 0.32157 0.32164 0.32177 0.32238 0.32238 Eigenvalues --- 0.42080 0.42462 RFO step: Lambda=-1.75211409D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.24231151 RMS(Int)= 0.01286421 Iteration 2 RMS(Cart)= 0.03269869 RMS(Int)= 0.00063820 Iteration 3 RMS(Cart)= 0.00083716 RMS(Int)= 0.00056981 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00056981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90934 -0.00537 0.00000 -0.00619 -0.00619 2.90315 R2 2.10411 -0.01275 0.00000 -0.01362 -0.01362 2.09049 R3 2.10557 -0.01181 0.00000 -0.01264 -0.01264 2.09293 R4 2.10545 -0.02994 0.00000 -0.03204 -0.03204 2.07341 R5 2.91430 0.00361 0.00000 0.00419 0.00419 2.91849 R6 2.11124 -0.01517 0.00000 -0.01633 -0.01633 2.09491 R7 2.68821 0.05785 0.00000 0.05161 0.05161 2.73983 R8 2.90174 -0.00313 0.00000 -0.00359 -0.00359 2.89815 R9 2.10908 -0.01844 0.00000 -0.01981 -0.01981 2.08928 R10 2.10950 -0.01324 0.00000 -0.01423 -0.01423 2.09527 R11 2.10650 -0.01319 0.00000 -0.01414 -0.01414 2.09236 R12 2.10589 -0.01258 0.00000 -0.01347 -0.01347 2.09242 R13 2.10521 -0.01337 0.00000 -0.01430 -0.01430 2.09091 R14 2.68339 0.03524 0.00000 0.03124 0.03124 2.71463 R15 2.90207 0.00767 0.00000 0.00879 0.00879 2.91086 R16 2.10879 -0.01890 0.00000 -0.02030 -0.02030 2.08849 R17 2.11180 -0.01517 0.00000 -0.01635 -0.01635 2.09545 R18 2.10627 -0.01321 0.00000 -0.01415 -0.01415 2.09212 R19 2.10410 -0.03268 0.00000 -0.03492 -0.03492 2.06918 R20 2.10623 -0.01130 0.00000 -0.01210 -0.01210 2.09413 A1 1.95754 -0.00031 0.00000 0.00102 0.00097 1.95851 A2 1.93719 -0.00677 0.00000 -0.01267 -0.01267 1.92452 A3 1.93884 0.00637 0.00000 0.01054 0.01051 1.94935 A4 1.86627 0.00251 0.00000 0.00321 0.00320 1.86947 A5 1.87923 0.00292 0.00000 0.00820 0.00812 1.88735 A6 1.88117 -0.00480 0.00000 -0.01051 -0.01049 1.87069 A7 1.92425 -0.02402 0.00000 -0.02457 -0.02618 1.89807 A8 1.91285 -0.00835 0.00000 -0.02139 -0.02099 1.89186 A9 1.91912 0.05040 0.00000 0.08976 0.08993 2.00905 A10 1.88863 0.00570 0.00000 -0.00375 -0.00433 1.88430 A11 1.89330 0.00511 0.00000 0.01686 0.01603 1.90933 A12 1.92541 -0.02983 0.00000 -0.05861 -0.05796 1.86745 A13 1.96516 0.00115 0.00000 0.00222 0.00221 1.96737 A14 1.91348 0.00293 0.00000 0.00599 0.00599 1.91946 A15 1.90792 -0.00287 0.00000 -0.00545 -0.00545 1.90247 A16 1.91110 -0.00119 0.00000 -0.00128 -0.00129 1.90981 A17 1.89329 0.00180 0.00000 0.00303 0.00304 1.89632 A18 1.87040 -0.00201 0.00000 -0.00494 -0.00493 1.86546 A19 1.93596 0.00044 0.00000 0.00080 0.00080 1.93676 A20 1.93964 0.00008 0.00000 0.00003 0.00003 1.93967 A21 1.94947 -0.00036 0.00000 -0.00058 -0.00058 1.94889 A22 1.87939 -0.00025 0.00000 -0.00037 -0.00037 1.87902 A23 1.87365 0.00027 0.00000 0.00061 0.00061 1.87426 A24 1.88267 -0.00019 0.00000 -0.00050 -0.00050 1.88217 A25 1.99113 0.18128 0.00000 0.22668 0.22668 2.21781 A26 1.93649 0.06612 0.00000 0.09163 0.09084 2.02733 A27 1.93601 -0.01819 0.00000 -0.01225 -0.01505 1.92096 A28 1.86263 -0.02395 0.00000 -0.04025 -0.03840 1.82423 A29 1.95338 0.00097 0.00000 0.01356 0.01172 1.96509 A30 1.89663 -0.03463 0.00000 -0.05974 -0.05842 1.83822 A31 1.87490 0.00564 0.00000 -0.00043 -0.00080 1.87410 A32 1.93794 -0.00574 0.00000 -0.00951 -0.00959 1.92834 A33 1.96021 0.02278 0.00000 0.03754 0.03756 1.99777 A34 1.93065 -0.00677 0.00000 -0.01171 -0.01175 1.91891 A35 1.88145 -0.00594 0.00000 -0.00761 -0.00763 1.87383 A36 1.87937 0.00177 0.00000 0.00009 -0.00005 1.87932 A37 1.87085 -0.00686 0.00000 -0.01006 -0.01000 1.86085 D1 -3.11285 0.01090 0.00000 0.02633 0.02630 -3.08655 D2 -1.03575 -0.00196 0.00000 -0.00657 -0.00637 -1.04212 D3 1.08356 -0.01213 0.00000 -0.03569 -0.03581 1.04776 D4 -1.02648 0.00924 0.00000 0.02241 0.02238 -1.00409 D5 1.05062 -0.00362 0.00000 -0.01048 -0.01029 1.04033 D6 -3.11325 -0.01379 0.00000 -0.03960 -0.03973 3.13021 D7 1.06628 0.00291 0.00000 0.00774 0.00767 1.07395 D8 -3.13981 -0.00995 0.00000 -0.02516 -0.02501 3.11837 D9 -1.02049 -0.02012 0.00000 -0.05428 -0.05444 -1.07493 D10 3.05720 -0.02282 0.00000 -0.04726 -0.04702 3.01018 D11 -1.09386 -0.02147 0.00000 -0.04310 -0.04284 -1.13670 D12 0.95166 -0.02388 0.00000 -0.04878 -0.04853 0.90313 D13 0.96540 -0.00195 0.00000 -0.00437 -0.00446 0.96094 D14 3.09752 -0.00059 0.00000 -0.00020 -0.00028 3.09724 D15 -1.14015 -0.00300 0.00000 -0.00588 -0.00597 -1.14612 D16 -1.12363 0.02762 0.00000 0.05841 0.05824 -1.06539 D17 1.00850 0.02897 0.00000 0.06257 0.06242 1.07091 D18 3.05401 0.02656 0.00000 0.05689 0.05672 3.11074 D19 1.05834 -0.00454 0.00000 -0.00024 0.00145 1.05980 D20 -1.04720 -0.00875 0.00000 -0.03481 -0.03588 -1.08308 D21 -3.11306 -0.00146 0.00000 -0.00641 -0.00703 -3.12009 D22 -3.10226 0.00184 0.00000 0.00400 0.00399 -3.09826 D23 -1.01204 0.00188 0.00000 0.00408 0.00407 -1.00797 D24 1.09143 0.00144 0.00000 0.00307 0.00306 1.09449 D25 1.04746 -0.00184 0.00000 -0.00426 -0.00426 1.04320 D26 3.13768 -0.00180 0.00000 -0.00418 -0.00418 3.13350 D27 -1.04204 -0.00224 0.00000 -0.00519 -0.00519 -1.04723 D28 -0.98834 0.00021 0.00000 0.00064 0.00064 -0.98770 D29 1.10187 0.00024 0.00000 0.00072 0.00072 1.10260 D30 -3.07784 -0.00019 0.00000 -0.00029 -0.00029 -3.07813 D31 -1.45797 -0.05298 0.00000 -0.13659 -0.13696 -1.59493 D32 0.72468 -0.01646 0.00000 -0.06058 -0.06079 0.66389 D33 2.76180 -0.03321 0.00000 -0.09087 -0.09029 2.67151 D34 -0.96272 0.01062 0.00000 0.02726 0.02838 -0.93433 D35 1.14539 0.01471 0.00000 0.03676 0.03787 1.18326 D36 -3.04829 0.01656 0.00000 0.04100 0.04204 -3.00626 D37 -3.13556 -0.01599 0.00000 -0.03561 -0.03617 3.11146 D38 -1.02745 -0.01189 0.00000 -0.02611 -0.02668 -1.05413 D39 1.06205 -0.01004 0.00000 -0.02188 -0.02252 1.03953 D40 1.07997 -0.00135 0.00000 -0.00496 -0.00543 1.07454 D41 -3.09510 0.00275 0.00000 0.00454 0.00406 -3.09104 D42 -1.00560 0.00460 0.00000 0.00877 0.00822 -0.99738 Item Value Threshold Converged? Maximum Force 0.181282 0.000450 NO RMS Force 0.025392 0.000300 NO Maximum Displacement 1.074015 0.001800 NO RMS Displacement 0.267888 0.001200 NO Predicted change in Energy=-8.175825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139032 0.300251 -0.029919 2 6 0 0.066309 0.064048 1.486351 3 6 0 1.492613 0.153967 2.071783 4 6 0 1.507244 0.114973 3.604854 5 1 0 2.537823 0.225744 3.994202 6 1 0 0.897256 0.934980 4.030920 7 1 0 1.108171 -0.841265 3.992942 8 1 0 2.115548 -0.669749 1.677079 9 1 0 1.961375 1.101244 1.736679 10 1 0 -0.540342 0.874571 1.937979 11 8 0 -0.539588 -1.191323 1.885109 12 6 0 -0.085080 -2.514411 1.558852 13 6 0 -0.675167 -3.139161 0.280497 14 1 0 -1.781509 -3.111424 0.310753 15 1 0 -0.361394 -2.652229 -0.648692 16 1 0 -0.367208 -4.200755 0.201659 17 1 0 1.019296 -2.551601 1.578830 18 1 0 -0.452906 -3.147904 2.391301 19 1 0 -0.861811 0.303611 -0.501157 20 1 0 0.603005 1.283018 -0.243275 21 1 0 0.749548 -0.461872 -0.530209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536280 0.000000 3 C 2.504144 1.544396 0.000000 4 C 3.888175 2.562604 1.533636 0.000000 5 H 4.685435 3.524747 2.189362 1.107229 0.000000 6 H 4.179498 2.814929 2.191495 1.107262 1.787686 7 H 4.292517 2.861479 2.197529 1.106464 1.783932 8 H 2.785921 2.184997 1.105598 2.168441 2.519778 9 H 2.661465 2.174791 1.108768 2.160797 2.489016 10 H 2.159634 1.108577 2.161037 2.747375 3.758208 11 O 2.520446 1.449853 2.444278 2.975475 3.990840 12 C 3.239868 2.583917 3.142047 3.692598 4.507660 13 C 3.548074 3.502059 4.330436 5.138449 5.952940 14 H 3.929893 3.857472 4.948120 5.663624 6.584916 15 H 3.057849 3.481307 4.325860 5.407575 6.184226 16 H 4.535301 4.475144 5.091160 5.806963 6.512794 17 H 3.390574 2.785382 2.790543 3.384299 3.981656 18 H 4.254700 3.377152 3.845711 3.995155 4.784898 19 H 1.106238 2.206578 3.490807 4.744189 5.636650 20 H 1.107531 2.183011 2.725006 4.121902 4.776773 21 H 1.097201 2.193154 2.775206 4.243301 4.913353 6 7 8 9 10 6 H 0.000000 7 H 1.789127 0.000000 8 H 3.098380 2.531293 0.000000 9 H 2.534470 3.097099 1.778690 0.000000 10 H 2.539831 3.143972 3.083301 2.520018 0.000000 11 O 3.345174 2.698261 2.713865 3.395985 2.066570 12 C 4.355962 3.185602 2.873938 4.158434 3.440378 13 C 5.756459 4.716235 3.979514 5.201237 4.344591 14 H 6.114639 5.202152 4.797466 5.812833 4.480683 15 H 6.029182 5.194610 3.933787 5.017351 4.377352 16 H 6.529769 5.276054 4.561682 5.990808 5.366909 17 H 4.264256 2.959912 2.180089 3.775673 3.781549 18 H 4.602307 3.212911 3.639824 4.930776 4.048883 19 H 4.902313 5.038700 3.815339 3.689785 2.525614 20 H 4.298425 4.765848 3.128713 2.407993 2.496386 21 H 4.772517 4.553180 2.604091 3.008428 3.088989 11 12 13 14 15 11 O 0.000000 12 C 1.436518 0.000000 13 C 2.527298 1.540359 0.000000 14 H 2.776284 2.189074 1.107103 0.000000 15 H 2.930213 2.229034 1.094965 1.774295 0.000000 16 H 3.452594 2.182962 1.108168 1.788516 1.766653 17 H 2.091478 1.105183 2.214069 3.125049 2.622649 18 H 2.022858 1.108865 2.122492 2.468846 3.081498 19 H 2.834241 3.576059 3.535322 3.628706 3.001528 20 H 3.458020 4.259295 4.632897 5.030306 4.071928 21 H 2.833325 3.045275 3.139258 3.759468 2.458840 16 17 18 19 20 16 H 0.000000 17 H 2.557089 0.000000 18 H 2.431126 1.784114 0.000000 19 H 4.585618 4.002142 4.521778 0.000000 20 H 5.586685 4.265873 5.262035 1.780850 0.000000 21 H 3.970141 2.981238 4.146793 1.784176 1.774386 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 -0.009695 1.977628 -0.085388 2 6 0 0.576283 0.668412 0.464831 3 6 0 1.591605 0.110963 -0.556703 4 6 0 2.368604 -1.097659 -0.020470 5 1 0 3.117847 -1.445805 -0.757617 6 1 0 2.908157 -0.843488 0.912433 7 1 0 1.698044 -1.950399 0.197348 8 1 0 1.071561 -0.171194 -1.490667 9 1 0 2.314807 0.909299 -0.819390 10 1 0 1.123796 0.896548 1.401381 11 8 0 -0.398818 -0.356347 0.782825 12 6 0 -1.320878 -0.984840 -0.121822 13 6 0 -2.705988 -0.322876 -0.248233 14 1 0 -3.170666 -0.203049 0.749461 15 1 0 -2.695599 0.663081 -0.724395 16 1 0 -3.376178 -0.961813 -0.857035 17 1 0 -0.837764 -1.149110 -1.102151 18 1 0 -1.512204 -1.981801 0.324320 19 1 0 -0.705527 2.457024 0.628586 20 1 0 0.800453 2.704820 -0.289046 21 1 0 -0.545773 1.816895 -1.029123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5660519 1.6643589 1.2986312 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 332.7848094170 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.73D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996756 0.005676 0.002943 0.080230 Ang= 9.23 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. Inv3: Mode=1 IEnd= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1284 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 5.34D-13 for 1311 1278. Error on total polarization charges = 0.01474 SCF Done: E(RB3LYP) = -312.382229596 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0058 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008486640 0.002281905 -0.006611054 2 6 0.025462207 -0.007708531 -0.008084341 3 6 0.002085354 0.005150146 0.005345531 4 6 0.002654168 -0.001565959 0.007868495 5 1 -0.008177990 -0.000550943 -0.002919779 6 1 0.004577305 -0.006217001 -0.003185884 7 1 0.002639789 0.008115660 -0.003541033 8 1 -0.004310706 0.006365957 0.000521098 9 1 -0.004296766 -0.008111807 0.000919789 10 1 -0.000052548 -0.013643868 -0.001068691 11 8 -0.021639504 0.007514852 0.001274480 12 6 0.004754488 -0.001251303 0.001216686 13 6 -0.003205806 0.000197148 -0.003003589 14 1 0.008930736 -0.000155273 0.001139718 15 1 0.000921258 0.001470447 0.003490494 16 1 -0.002007231 0.008437394 0.003445992 17 1 -0.006878182 -0.001701143 -0.003450736 18 1 0.005900985 0.008660769 -0.003703395 19 1 0.006918921 -0.001325030 0.004398754 20 1 -0.004074623 -0.007720721 0.003702106 21 1 -0.001715215 0.001757303 0.002245358 ------------------------------------------------------------------- Cartesian Forces: Max 0.025462207 RMS 0.006543944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033937671 RMS 0.005737481 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-8.18D-02 R= 2.88D-01 Trust test= 2.88D-01 RLast= 3.90D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00294 0.00296 0.01394 Eigenvalues --- 0.01619 0.03453 0.04226 0.04768 0.04848 Eigenvalues --- 0.05056 0.05127 0.05343 0.05390 0.05468 Eigenvalues --- 0.05507 0.05631 0.05916 0.06962 0.08285 Eigenvalues --- 0.12077 0.12186 0.14355 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16863 0.20558 0.21913 Eigenvalues --- 0.22530 0.28322 0.28535 0.28840 0.28916 Eigenvalues --- 0.31040 0.31828 0.31868 0.31938 0.31972 Eigenvalues --- 0.32031 0.32052 0.32110 0.32120 0.32134 Eigenvalues --- 0.32150 0.32171 0.32203 0.32230 0.39947 Eigenvalues --- 0.42355 0.82573 RFO step: Lambda=-6.79894291D-03 EMin= 2.30069597D-03 Quartic linear search produced a step of -0.29539. Iteration 1 RMS(Cart)= 0.12838483 RMS(Int)= 0.00629382 Iteration 2 RMS(Cart)= 0.01041330 RMS(Int)= 0.00029727 Iteration 3 RMS(Cart)= 0.00005589 RMS(Int)= 0.00029593 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90315 -0.00480 0.00183 -0.01544 -0.01361 2.88954 R2 2.09049 -0.00814 0.00402 -0.02616 -0.02214 2.06835 R3 2.09293 -0.00927 0.00373 -0.02800 -0.02426 2.06866 R4 2.07341 -0.00320 0.00946 -0.02735 -0.01789 2.05552 R5 2.91849 -0.00238 -0.00124 -0.00319 -0.00443 2.91406 R6 2.09491 -0.01038 0.00482 -0.03294 -0.02812 2.06679 R7 2.73983 -0.01443 -0.01525 0.01091 -0.00433 2.73549 R8 2.89815 -0.00175 0.00106 -0.00641 -0.00535 2.89280 R9 2.08928 -0.00736 0.00585 -0.02855 -0.02270 2.06658 R10 2.09527 -0.00903 0.00420 -0.02861 -0.02440 2.07087 R11 2.09236 -0.00869 0.00418 -0.02774 -0.02357 2.06879 R12 2.09242 -0.00835 0.00398 -0.02656 -0.02258 2.06984 R13 2.09091 -0.00921 0.00422 -0.02891 -0.02469 2.06622 R14 2.71463 -0.01157 -0.00923 0.00213 -0.00710 2.70753 R15 2.91086 -0.01002 -0.00260 -0.01842 -0.02102 2.88984 R16 2.08849 -0.00688 0.00600 -0.02782 -0.02183 2.06667 R17 2.09545 -0.00969 0.00483 -0.03145 -0.02662 2.06883 R18 2.09212 -0.00890 0.00418 -0.02818 -0.02400 2.06812 R19 2.06918 -0.00204 0.01031 -0.02671 -0.01640 2.05279 R20 2.09413 -0.00889 0.00357 -0.02685 -0.02327 2.07086 A1 1.95851 -0.00117 -0.00029 -0.00731 -0.00761 1.95090 A2 1.92452 -0.00221 0.00374 -0.01193 -0.00820 1.91632 A3 1.94935 -0.00061 -0.00310 0.00170 -0.00141 1.94794 A4 1.86947 0.00186 -0.00095 0.01117 0.01020 1.87968 A5 1.88735 0.00079 -0.00240 0.00055 -0.00185 1.88550 A6 1.87069 0.00163 0.00310 0.00704 0.01014 1.88083 A7 1.89807 0.00587 0.00773 0.01367 0.02164 1.91971 A8 1.89186 0.00202 0.00620 0.01091 0.01564 1.90751 A9 2.00905 -0.00790 -0.02656 0.00024 -0.02687 1.98218 A10 1.88430 -0.00223 0.00128 0.02222 0.02337 1.90767 A11 1.90933 0.00636 -0.00474 0.02971 0.02563 1.93496 A12 1.86745 -0.00415 0.01712 -0.07640 -0.05966 1.80780 A13 1.96737 0.00390 -0.00065 0.01515 0.01450 1.98186 A14 1.91946 -0.00208 -0.00177 -0.00975 -0.01160 1.90786 A15 1.90247 -0.00213 0.00161 -0.01144 -0.00998 1.89249 A16 1.90981 -0.00011 0.00038 0.00315 0.00360 1.91341 A17 1.89632 0.00020 -0.00090 0.01020 0.00933 1.90566 A18 1.86546 0.00004 0.00146 -0.00839 -0.00706 1.85840 A19 1.93676 0.00040 -0.00024 0.00292 0.00269 1.93944 A20 1.93967 -0.00004 -0.00001 -0.00099 -0.00100 1.93867 A21 1.94889 -0.00053 0.00017 -0.00254 -0.00237 1.94652 A22 1.87902 -0.00018 0.00011 -0.00096 -0.00085 1.87817 A23 1.87426 0.00038 -0.00018 0.00347 0.00329 1.87755 A24 1.88217 -0.00002 0.00015 -0.00185 -0.00170 1.88046 A25 2.21781 -0.03394 -0.06696 0.04254 -0.02442 2.19339 A26 2.02733 -0.00938 -0.02683 0.01675 -0.01056 2.01677 A27 1.92096 0.00638 0.00445 -0.01683 -0.01254 1.90842 A28 1.82423 -0.00066 0.01134 -0.00759 0.00309 1.82733 A29 1.96509 -0.00266 -0.00346 -0.03039 -0.03378 1.93131 A30 1.83822 0.00872 0.01726 0.03067 0.04772 1.88593 A31 1.87410 -0.00168 0.00024 0.01244 0.01325 1.88735 A32 1.92834 -0.00053 0.00283 -0.00668 -0.00385 1.92450 A33 1.99777 -0.00362 -0.01110 0.00200 -0.00914 1.98863 A34 1.91891 -0.00278 0.00347 -0.01651 -0.01307 1.90584 A35 1.87383 0.00242 0.00225 0.00443 0.00667 1.88050 A36 1.87932 0.00143 0.00001 0.00886 0.00889 1.88821 A37 1.86085 0.00357 0.00295 0.00938 0.01227 1.87312 D1 -3.08655 0.00145 -0.00777 0.03381 0.02578 -3.06077 D2 -1.04212 0.00313 0.00188 0.07376 0.07576 -0.96637 D3 1.04776 -0.00586 0.01058 -0.01606 -0.00534 1.04241 D4 -1.00409 0.00154 -0.00661 0.03507 0.02821 -0.97589 D5 1.04033 0.00321 0.00304 0.07502 0.07818 1.11851 D6 3.13021 -0.00578 0.01174 -0.01480 -0.00291 3.12729 D7 1.07395 0.00172 -0.00227 0.03712 0.03459 1.10854 D8 3.11837 0.00339 0.00739 0.07707 0.08457 -3.08024 D9 -1.07493 -0.00560 0.01608 -0.01275 0.00347 -1.07146 D10 3.01018 0.00230 0.01389 0.00821 0.02195 3.03213 D11 -1.13670 0.00336 0.01266 0.01574 0.02818 -1.10852 D12 0.90313 0.00098 0.01434 -0.00660 0.00765 0.91077 D13 0.96094 -0.00204 0.00132 -0.02437 -0.02311 0.93783 D14 3.09724 -0.00098 0.00008 -0.01685 -0.01688 3.08036 D15 -1.14612 -0.00336 0.00176 -0.03919 -0.03741 -1.18353 D16 -1.06539 0.00072 -0.01720 0.03821 0.02121 -1.04418 D17 1.07091 0.00179 -0.01844 0.04574 0.02744 1.09835 D18 3.11074 -0.00060 -0.01676 0.02339 0.00691 3.11765 D19 1.05980 0.00331 -0.00043 0.01966 0.01784 1.07764 D20 -1.08308 -0.00372 0.01060 -0.02184 -0.01108 -1.09416 D21 -3.12009 -0.00211 0.00208 -0.02164 -0.01833 -3.13842 D22 -3.09826 0.00005 -0.00118 -0.00346 -0.00466 -3.10292 D23 -1.00797 0.00006 -0.00120 -0.00338 -0.00461 -1.01257 D24 1.09449 -0.00035 -0.00090 -0.00814 -0.00906 1.08543 D25 1.04320 0.00012 0.00126 -0.00365 -0.00241 1.04079 D26 3.13350 0.00012 0.00123 -0.00357 -0.00236 3.13114 D27 -1.04723 -0.00028 0.00153 -0.00833 -0.00682 -1.05404 D28 -0.98770 0.00002 -0.00019 -0.00108 -0.00123 -0.98893 D29 1.10260 0.00003 -0.00021 -0.00101 -0.00118 1.10141 D30 -3.07813 -0.00038 0.00009 -0.00577 -0.00564 -3.08377 D31 -1.59493 0.00367 0.04046 0.16479 0.20527 -1.38966 D32 0.66389 -0.00234 0.01796 0.12064 0.13872 0.80261 D33 2.67151 -0.00172 0.02667 0.12338 0.14991 2.82141 D34 -0.93433 -0.00078 -0.00838 -0.03226 -0.04079 -0.97512 D35 1.18326 -0.00059 -0.01119 -0.03011 -0.04145 1.14182 D36 -3.00626 -0.00048 -0.01242 -0.02874 -0.04127 -3.04753 D37 3.11146 0.00114 0.01068 0.00561 0.01612 3.12758 D38 -1.05413 0.00132 0.00788 0.00776 0.01546 -1.03867 D39 1.03953 0.00144 0.00665 0.00913 0.01563 1.05517 D40 1.07454 -0.00074 0.00160 -0.01214 -0.01024 1.06430 D41 -3.09104 -0.00056 -0.00120 -0.00999 -0.01090 -3.10195 D42 -0.99738 -0.00044 -0.00243 -0.00863 -0.01073 -1.00811 Item Value Threshold Converged? Maximum Force 0.033938 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.494153 0.001800 NO RMS Displacement 0.130714 0.001200 NO Predicted change in Energy=-1.818409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063197 0.207471 -0.014440 2 6 0 0.053623 0.036641 1.505036 3 6 0 1.491091 0.130994 2.055230 4 6 0 1.562540 0.123018 3.584344 5 1 0 2.595158 0.230776 3.931591 6 1 0 0.981894 0.948406 4.010128 7 1 0 1.170191 -0.809316 3.999480 8 1 0 2.086341 -0.694643 1.655311 9 1 0 1.946519 1.053680 1.678223 10 1 0 -0.557568 0.825027 1.953445 11 8 0 -0.588278 -1.183468 1.946319 12 6 0 -0.162821 -2.513912 1.627392 13 6 0 -0.564614 -3.020547 0.241589 14 1 0 -1.649352 -2.953063 0.113118 15 1 0 -0.099900 -2.479117 -0.577505 16 1 0 -0.273446 -4.072505 0.144136 17 1 0 0.918944 -2.591787 1.767935 18 1 0 -0.650137 -3.148090 2.374973 19 1 0 -0.950287 0.226788 -0.427309 20 1 0 0.548054 1.152823 -0.278203 21 1 0 0.611063 -0.594461 -0.504254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529079 0.000000 3 C 2.515604 1.542054 0.000000 4 C 3.899539 2.570567 1.530803 0.000000 5 H 4.688553 3.519270 2.179370 1.094757 0.000000 6 H 4.194059 2.822851 2.179236 1.095312 1.767422 7 H 4.286121 2.860876 2.183407 1.093399 1.765483 8 H 2.773984 2.165480 1.093588 2.159654 2.509332 9 H 2.669846 2.155787 1.095855 2.155659 2.485070 10 H 2.153902 1.093699 2.165420 2.765413 3.769069 11 O 2.490724 1.447560 2.462406 3.002674 4.009446 12 C 3.186318 2.562643 3.148650 3.709438 4.522068 13 C 3.298454 3.365251 4.177011 5.057746 5.845629 14 H 3.596953 3.711589 4.810986 5.641625 6.537082 15 H 2.749800 3.269493 4.034256 5.182258 5.910905 16 H 4.296123 4.340980 4.943205 5.727852 6.410300 17 H 3.427099 2.779663 2.797038 3.329222 3.931661 18 H 4.180661 3.375585 3.929310 4.130213 4.936773 19 H 1.094525 2.185852 3.483174 4.734810 5.618737 20 H 1.094690 2.161080 2.716314 4.124191 4.771077 21 H 1.087736 2.178595 2.802087 4.258723 4.928932 6 7 8 9 10 6 H 0.000000 7 H 1.767811 0.000000 8 H 3.076455 2.519446 0.000000 9 H 2.525740 3.075983 1.754055 0.000000 10 H 2.571986 3.137273 3.064072 2.529522 0.000000 11 O 3.357028 2.729042 2.734451 3.391445 2.008742 12 C 4.356082 3.210820 2.892966 4.144830 3.377965 13 C 5.687369 4.692636 3.799474 4.996903 4.209387 14 H 6.109960 5.258258 4.629711 5.606589 4.341977 15 H 5.827913 5.034893 3.598536 4.664418 4.187187 16 H 6.459979 5.253206 4.388872 5.793052 5.228781 17 H 4.190985 2.867075 2.230393 3.788586 3.726811 18 H 4.703035 3.379716 3.745080 4.988281 3.996487 19 H 4.893353 5.016612 3.795715 3.675391 2.485982 20 H 4.315065 4.747169 3.085115 2.406894 2.511991 21 H 4.785144 4.543391 2.617289 3.043521 3.069353 11 12 13 14 15 11 O 0.000000 12 C 1.432763 0.000000 13 C 2.506297 1.529237 0.000000 14 H 2.760067 2.166946 1.094402 0.000000 15 H 2.878698 2.206069 1.086287 1.761359 0.000000 16 H 3.419579 2.154414 1.095852 1.774043 1.757774 17 H 2.070483 1.093633 2.171293 3.076538 2.559653 18 H 2.011792 1.094775 2.138903 2.480414 3.076915 19 H 2.784597 3.514732 3.337866 3.300334 2.840359 20 H 3.420234 4.193040 4.350314 4.673331 3.701407 21 H 2.791174 2.971045 2.797212 3.324700 2.015630 16 17 18 19 20 16 H 0.000000 17 H 2.500209 0.000000 18 H 2.443987 1.771999 0.000000 19 H 4.389600 4.032057 4.396893 0.000000 20 H 5.306344 4.283263 5.193539 1.767710 0.000000 21 H 3.646856 3.040879 4.049888 1.765838 1.762972 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 -0.187350 1.916963 -0.050123 2 6 0 0.527962 0.668948 0.468403 3 6 0 1.559971 0.183336 -0.569416 4 6 0 2.431131 -0.972590 -0.071145 5 1 0 3.173785 -1.259275 -0.822656 6 1 0 2.971892 -0.694065 0.839739 7 1 0 1.831399 -1.858401 0.155085 8 1 0 1.040045 -0.116083 -1.483724 9 1 0 2.203126 1.028320 -0.840068 10 1 0 1.041409 0.909134 1.403743 11 8 0 -0.372392 -0.401829 0.840194 12 6 0 -1.276715 -1.077339 -0.042244 13 6 0 -2.578730 -0.335375 -0.346894 14 1 0 -3.102923 -0.092325 0.582549 15 1 0 -2.440170 0.589042 -0.900315 16 1 0 -3.229249 -0.980952 -0.947684 17 1 0 -0.754453 -1.335964 -0.967657 18 1 0 -1.529608 -2.007036 0.477604 19 1 0 -0.869086 2.334394 0.697521 20 1 0 0.547612 2.689333 -0.298361 21 1 0 -0.762258 1.704847 -0.948821 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6163902 1.7065781 1.3468330 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 335.8165277712 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.69D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999737 -0.003047 0.001067 -0.022700 Ang= -2.63 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. Inv3: Mode=1 IEnd= 6491523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1386 248. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1272 404. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -312.385873403 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005226237 0.003683534 -0.001164818 2 6 0.017422752 -0.014362964 -0.005733007 3 6 -0.003823549 0.002675515 0.005111854 4 6 0.000794095 -0.000438254 0.001243514 5 1 -0.001066003 0.000016849 -0.000687577 6 1 0.000467673 -0.000739196 -0.000450149 7 1 -0.000040041 0.001027801 -0.000696133 8 1 0.000297071 0.000282271 -0.001449680 9 1 -0.001076137 -0.001084824 -0.000482719 10 1 -0.000266668 -0.002143747 0.000727484 11 8 -0.018113641 0.004539867 0.004448895 12 6 0.007147315 0.008181332 -0.005982661 13 6 -0.003407835 -0.001877164 0.001194283 14 1 0.000857320 -0.000617862 0.000236420 15 1 0.001756469 0.000851029 0.000241092 16 1 -0.001069466 0.000817986 0.001170595 17 1 0.001139783 -0.002719848 -0.000245645 18 1 0.002126817 0.002924003 0.000580515 19 1 0.000834114 -0.000872483 0.001241668 20 1 -0.000994823 -0.000664193 0.000806984 21 1 0.002240990 0.000520350 -0.000110915 ------------------------------------------------------------------- Cartesian Forces: Max 0.018113641 RMS 0.004416854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016789384 RMS 0.002297860 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.64D-03 DEPred=-1.82D-04 R= 2.00D+01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1144D+00 Trust test= 2.00D+01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.00295 0.00296 0.01214 Eigenvalues --- 0.01443 0.03365 0.04291 0.04740 0.04888 Eigenvalues --- 0.05212 0.05250 0.05385 0.05419 0.05457 Eigenvalues --- 0.05553 0.05719 0.05783 0.07209 0.08404 Eigenvalues --- 0.12007 0.12295 0.14110 0.15878 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16140 0.17543 0.20530 0.21873 Eigenvalues --- 0.22587 0.28131 0.28597 0.28890 0.28994 Eigenvalues --- 0.31084 0.31852 0.31864 0.31936 0.31972 Eigenvalues --- 0.32021 0.32110 0.32120 0.32133 0.32150 Eigenvalues --- 0.32171 0.32194 0.32229 0.33486 0.42111 Eigenvalues --- 0.43248 0.47115 RFO step: Lambda=-6.26624961D-03 EMin= 2.30246738D-03 Quartic linear search produced a step of -0.04828. Iteration 1 RMS(Cart)= 0.09357788 RMS(Int)= 0.00431332 Iteration 2 RMS(Cart)= 0.00863833 RMS(Int)= 0.00026490 Iteration 3 RMS(Cart)= 0.00005600 RMS(Int)= 0.00026391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88954 -0.00049 0.00066 0.00067 0.00133 2.89087 R2 2.06835 -0.00126 0.00107 0.00085 0.00192 2.07027 R3 2.06866 -0.00121 0.00117 0.00089 0.00207 2.07073 R4 2.05552 0.00080 0.00086 0.01130 0.01216 2.06769 R5 2.91406 -0.00312 0.00021 -0.01158 -0.01137 2.90269 R6 2.06679 -0.00110 0.00136 0.00234 0.00369 2.07049 R7 2.73549 -0.00545 0.00021 -0.02518 -0.02497 2.71053 R8 2.89280 -0.00058 0.00026 -0.00079 -0.00053 2.89227 R9 2.06658 0.00048 0.00110 0.00772 0.00881 2.07539 R10 2.07087 -0.00119 0.00118 0.00130 0.00248 2.07335 R11 2.06879 -0.00122 0.00114 0.00116 0.00230 2.07109 R12 2.06984 -0.00098 0.00109 0.00169 0.00278 2.07262 R13 2.06622 -0.00113 0.00119 0.00157 0.00277 2.06899 R14 2.70753 -0.00386 0.00034 -0.01618 -0.01583 2.69169 R15 2.88984 -0.00181 0.00101 -0.00692 -0.00591 2.88393 R16 2.06667 0.00129 0.00105 0.01029 0.01134 2.07801 R17 2.06883 -0.00224 0.00129 -0.00133 -0.00005 2.06878 R18 2.06812 -0.00092 0.00116 0.00214 0.00330 2.07142 R19 2.05279 0.00099 0.00079 0.01250 0.01329 2.06607 R20 2.07086 -0.00117 0.00112 0.00080 0.00193 2.07279 A1 1.95090 -0.00102 0.00037 -0.00398 -0.00361 1.94729 A2 1.91632 -0.00069 0.00040 -0.00330 -0.00291 1.91341 A3 1.94794 0.00020 0.00007 -0.00047 -0.00040 1.94754 A4 1.87968 0.00078 -0.00049 0.00235 0.00185 1.88153 A5 1.88550 0.00091 0.00009 0.00834 0.00843 1.89393 A6 1.88083 -0.00012 -0.00049 -0.00269 -0.00318 1.87764 A7 1.91971 0.00262 -0.00104 0.04212 0.04023 1.95994 A8 1.90751 -0.00112 -0.00076 -0.01898 -0.01929 1.88821 A9 1.98218 0.00102 0.00130 0.01070 0.01042 1.99259 A10 1.90767 -0.00108 -0.00113 -0.02225 -0.02286 1.88481 A11 1.93496 0.00063 -0.00124 0.02289 0.02036 1.95532 A12 1.80780 -0.00252 0.00288 -0.04206 -0.03901 1.76879 A13 1.98186 0.00108 -0.00070 0.00507 0.00437 1.98624 A14 1.90786 -0.00070 0.00056 -0.00529 -0.00476 1.90310 A15 1.89249 -0.00106 0.00048 -0.00791 -0.00745 1.88505 A16 1.91341 0.00028 -0.00017 0.00712 0.00695 1.92036 A17 1.90566 0.00046 -0.00045 0.00518 0.00474 1.91040 A18 1.85840 -0.00014 0.00034 -0.00496 -0.00467 1.85373 A19 1.93944 -0.00031 -0.00013 -0.00163 -0.00176 1.93768 A20 1.93867 -0.00003 0.00005 -0.00071 -0.00067 1.93801 A21 1.94652 -0.00035 0.00011 -0.00183 -0.00172 1.94481 A22 1.87817 0.00018 0.00004 0.00119 0.00124 1.87940 A23 1.87755 0.00048 -0.00016 0.00369 0.00353 1.88108 A24 1.88046 0.00007 0.00008 -0.00044 -0.00036 1.88010 A25 2.19339 -0.01679 0.00118 -0.11789 -0.11671 2.07668 A26 2.01677 0.00147 0.00051 -0.01011 -0.00988 2.00689 A27 1.90842 0.00192 0.00061 0.03962 0.04015 1.94856 A28 1.82733 -0.00302 -0.00015 -0.02814 -0.02837 1.79895 A29 1.93131 -0.00065 0.00163 0.00942 0.01082 1.94213 A30 1.88593 0.00089 -0.00230 0.00268 0.00012 1.88606 A31 1.88735 -0.00092 -0.00064 -0.01744 -0.01787 1.86949 A32 1.92450 0.00068 0.00019 0.00740 0.00761 1.93211 A33 1.98863 -0.00184 0.00044 -0.01748 -0.01705 1.97158 A34 1.90584 -0.00086 0.00063 -0.00410 -0.00349 1.90234 A35 1.88050 0.00106 -0.00032 0.01189 0.01161 1.89211 A36 1.88821 -0.00022 -0.00043 -0.00500 -0.00541 1.88279 A37 1.87312 0.00127 -0.00059 0.00777 0.00712 1.88024 D1 -3.06077 0.00085 -0.00124 -0.06013 -0.06115 -3.12192 D2 -0.96637 0.00043 -0.00366 -0.07340 -0.07712 -1.04349 D3 1.04241 -0.00281 0.00026 -0.13151 -0.13141 0.91100 D4 -0.97589 0.00073 -0.00136 -0.06190 -0.06304 -1.03893 D5 1.11851 0.00031 -0.00377 -0.07518 -0.07901 1.03950 D6 3.12729 -0.00293 0.00014 -0.13329 -0.13330 2.99399 D7 1.10854 0.00025 -0.00167 -0.06773 -0.06917 1.03937 D8 -3.08024 -0.00017 -0.00408 -0.08100 -0.08515 3.11780 D9 -1.07146 -0.00341 -0.00017 -0.13911 -0.13943 -1.21090 D10 3.03213 -0.00119 -0.00106 0.00055 -0.00089 3.03124 D11 -1.10852 -0.00061 -0.00136 0.00937 0.00762 -1.10091 D12 0.91077 -0.00173 -0.00037 -0.00372 -0.00445 0.90632 D13 0.93783 -0.00076 0.00112 0.01183 0.01299 0.95082 D14 3.08036 -0.00017 0.00081 0.02065 0.02150 3.10186 D15 -1.18353 -0.00130 0.00181 0.00756 0.00943 -1.17410 D16 -1.04418 0.00254 -0.00102 0.06250 0.06180 -0.98238 D17 1.09835 0.00313 -0.00132 0.07132 0.07031 1.16866 D18 3.11765 0.00201 -0.00033 0.05823 0.05824 -3.10730 D19 1.07764 0.00256 -0.00086 0.05049 0.04957 1.12721 D20 -1.09416 -0.00221 0.00053 -0.03178 -0.03123 -1.12539 D21 -3.13842 0.00015 0.00089 0.00673 0.00765 -3.13077 D22 -3.10292 0.00012 0.00022 -0.00360 -0.00336 -3.10629 D23 -1.01257 0.00012 0.00022 -0.00365 -0.00342 -1.01599 D24 1.08543 -0.00005 0.00044 -0.00593 -0.00549 1.07994 D25 1.04079 0.00007 0.00012 -0.00560 -0.00549 1.03530 D26 3.13114 0.00007 0.00011 -0.00565 -0.00554 3.12559 D27 -1.05404 -0.00010 0.00033 -0.00794 -0.00761 -1.06166 D28 -0.98893 -0.00018 0.00006 -0.00660 -0.00655 -0.99548 D29 1.10141 -0.00019 0.00006 -0.00666 -0.00660 1.09481 D30 -3.08377 -0.00035 0.00027 -0.00894 -0.00867 -3.09244 D31 -1.38966 -0.00358 -0.00991 -0.16937 -0.17925 -1.56891 D32 0.80261 -0.00171 -0.00670 -0.13120 -0.13755 0.66506 D33 2.82141 -0.00344 -0.00724 -0.14764 -0.15524 2.66617 D34 -0.97512 0.00181 0.00197 0.06025 0.06222 -0.91290 D35 1.14182 0.00241 0.00200 0.06893 0.07089 1.21271 D36 -3.04753 0.00220 0.00199 0.06444 0.06643 -2.98110 D37 3.12758 -0.00143 -0.00078 0.00628 0.00551 3.13309 D38 -1.03867 -0.00083 -0.00075 0.01497 0.01419 -1.02449 D39 1.05517 -0.00104 -0.00075 0.01047 0.00973 1.06489 D40 1.06430 -0.00049 0.00049 0.02042 0.02094 1.08524 D41 -3.10195 0.00011 0.00053 0.02910 0.02962 -3.07233 D42 -1.00811 -0.00010 0.00052 0.02460 0.02516 -0.98295 Item Value Threshold Converged? Maximum Force 0.016789 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.375627 0.001800 NO RMS Displacement 0.092919 0.001200 NO Predicted change in Energy=-3.879965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098665 0.185353 -0.041954 2 6 0 0.091717 0.009965 1.477723 3 6 0 1.499831 0.113047 2.082704 4 6 0 1.517434 0.095818 3.613028 5 1 0 2.538331 0.207457 3.995730 6 1 0 0.916380 0.916546 4.022990 7 1 0 1.113390 -0.842329 4.007175 8 1 0 2.119149 -0.704591 1.690186 9 1 0 1.956479 1.043332 1.722399 10 1 0 -0.522063 0.807361 1.911187 11 8 0 -0.604200 -1.159599 1.930686 12 6 0 -0.098360 -2.443617 1.578136 13 6 0 -0.636788 -3.011045 0.267740 14 1 0 -1.732716 -2.991338 0.258233 15 1 0 -0.274116 -2.471864 -0.611520 16 1 0 -0.318006 -4.056340 0.173576 17 1 0 1.000786 -2.466897 1.601282 18 1 0 -0.451363 -3.081584 2.394755 19 1 0 -0.913062 0.129527 -0.458491 20 1 0 0.512410 1.167368 -0.297302 21 1 0 0.718318 -0.571858 -0.531725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529780 0.000000 3 C 2.546108 1.536038 0.000000 4 C 3.921711 2.568962 1.530522 0.000000 5 H 4.717557 3.516430 2.178775 1.095972 0.000000 6 H 4.210353 2.824950 2.179619 1.096781 1.770389 7 H 4.298982 2.858032 2.183041 1.094863 1.769927 8 H 2.806183 2.160142 1.098251 2.167957 2.514573 9 H 2.701951 2.145938 1.097168 2.159866 2.491038 10 H 2.141718 1.095654 2.144656 2.749928 3.751162 11 O 2.488820 1.434348 2.463673 2.984573 4.001094 12 C 3.094348 2.462981 3.057013 3.633223 4.452538 13 C 3.294505 3.334858 4.197521 5.048190 5.859867 14 H 3.679054 3.718001 4.838932 5.598987 6.514830 15 H 2.743023 3.264697 4.133702 5.258275 6.026224 16 H 4.267555 4.289931 4.932858 5.695532 6.399022 17 H 3.247842 2.641310 2.671501 3.298720 3.905073 18 H 4.112537 3.270100 3.756355 3.931442 4.724319 19 H 1.095542 2.184674 3.504283 4.741911 5.635448 20 H 1.095783 2.160389 2.784066 4.177197 4.843130 21 H 1.094173 2.183810 2.813378 4.273565 4.941419 6 7 8 9 10 6 H 0.000000 7 H 1.769946 0.000000 8 H 3.084917 2.529617 0.000000 9 H 2.527964 3.080052 1.755771 0.000000 10 H 2.557490 3.128794 3.051367 2.496896 0.000000 11 O 3.316667 2.713408 2.771553 3.384282 1.968771 12 C 4.277582 3.151617 2.820304 4.049936 3.295346 13 C 5.651567 4.663671 3.865006 5.027826 4.158643 14 H 6.038433 5.174275 4.702825 5.659726 4.316023 15 H 5.863215 5.090472 3.761492 4.772770 4.144737 16 H 6.408689 5.203387 4.412942 5.794720 5.168802 17 H 4.161668 2.905206 2.089106 3.640017 3.624345 18 H 4.528457 3.172162 3.571281 4.823349 3.919532 19 H 4.904073 4.999319 3.808789 3.718277 2.495538 20 H 4.346381 4.788380 3.167957 2.485943 2.465189 21 H 4.795832 4.564083 2.629988 3.036932 3.067345 11 12 13 14 15 11 O 0.000000 12 C 1.424384 0.000000 13 C 2.488836 1.526112 0.000000 14 H 2.725053 2.171004 1.096146 0.000000 15 H 2.879898 2.196880 1.093319 1.775905 0.000000 16 H 3.400066 2.149862 1.096872 1.772794 1.768860 17 H 2.096072 1.099636 2.180844 3.090446 2.553800 18 H 1.983115 1.094751 2.136247 2.492937 3.072599 19 H 2.732290 3.381221 3.235264 3.305348 2.683078 20 H 3.409622 4.114550 4.370248 4.758576 3.736491 21 H 2.856214 2.936316 2.902600 3.533480 2.145067 16 17 18 19 20 16 H 0.000000 17 H 2.510754 0.000000 18 H 2.429314 1.765270 0.000000 19 H 4.274937 3.827127 4.320349 0.000000 20 H 5.310221 4.129288 5.121486 1.770612 0.000000 21 H 3.703111 2.867173 4.028791 1.777275 1.766992 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 -0.250093 1.911458 -0.061855 2 6 0 0.493593 0.669496 0.432807 3 6 0 1.565157 0.197375 -0.561309 4 6 0 2.433369 -0.948291 -0.035806 5 1 0 3.203382 -1.224500 -0.765151 6 1 0 2.941599 -0.663003 0.893303 7 1 0 1.834581 -1.840941 0.172413 8 1 0 1.077479 -0.099969 -1.499346 9 1 0 2.202454 1.056229 -0.806258 10 1 0 0.993484 0.922620 1.374345 11 8 0 -0.364490 -0.402190 0.848184 12 6 0 -1.197897 -1.033603 -0.119090 13 6 0 -2.579484 -0.407405 -0.286753 14 1 0 -3.083089 -0.314662 0.682431 15 1 0 -2.546240 0.580245 -0.754501 16 1 0 -3.191519 -1.058042 -0.923317 17 1 0 -0.687438 -1.139047 -1.087342 18 1 0 -1.329141 -2.041600 0.287355 19 1 0 -0.997338 2.249446 0.664506 20 1 0 0.461959 2.730050 -0.215572 21 1 0 -0.752128 1.726515 -1.016303 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6750781 1.7254681 1.3615115 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 337.3659579551 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.71D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.003705 0.001354 -0.011090 Ang= -1.35 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. Inv3: Mode=1 IEnd= 6509187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1319 664. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1417 1391. Error on total polarization charges = 0.01436 SCF Done: E(RB3LYP) = -312.389086880 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540803 0.000091368 -0.001521377 2 6 0.001149428 0.004692911 0.002230234 3 6 0.000783189 -0.000377060 -0.000700415 4 6 0.000278444 -0.000479656 0.001319143 5 1 -0.001972236 -0.000183718 -0.000969019 6 1 0.001003698 -0.001463419 -0.000775397 7 1 0.000624041 0.001887059 -0.000796711 8 1 0.000125393 0.002876996 0.000834711 9 1 -0.001192221 -0.001740267 -0.000062747 10 1 0.001621059 0.001230741 -0.001112543 11 8 -0.002383712 0.000355555 -0.003864994 12 6 -0.000987085 -0.005678812 0.004400409 13 6 -0.000211808 -0.000569812 -0.002685787 14 1 0.002423902 0.000312154 0.000342260 15 1 -0.001118470 -0.001504480 0.002145027 16 1 -0.000663517 0.001679226 0.000269080 17 1 -0.003782945 0.000832320 -0.001313561 18 1 0.002923430 -0.001658304 -0.000892113 19 1 0.002057394 -0.000651656 0.001849857 20 1 -0.000704602 -0.001616874 0.000947930 21 1 -0.000514185 0.001965727 0.000356011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005678812 RMS 0.001825173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007232038 RMS 0.001581716 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.21D-03 DEPred=-3.88D-03 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 8.4853D-01 1.3994D+00 Trust test= 8.28D-01 RLast= 4.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00261 0.00296 0.00301 0.01164 Eigenvalues --- 0.01457 0.03317 0.03820 0.04698 0.04800 Eigenvalues --- 0.05274 0.05303 0.05418 0.05471 0.05552 Eigenvalues --- 0.05639 0.05710 0.06441 0.07501 0.08369 Eigenvalues --- 0.12004 0.12354 0.14001 0.15529 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16090 0.16173 0.18293 0.20902 0.21587 Eigenvalues --- 0.22270 0.27257 0.28599 0.28871 0.29017 Eigenvalues --- 0.30181 0.31863 0.31925 0.31930 0.31993 Eigenvalues --- 0.32026 0.32110 0.32122 0.32133 0.32150 Eigenvalues --- 0.32171 0.32206 0.32238 0.32646 0.41125 Eigenvalues --- 0.42462 0.61947 RFO step: Lambda=-1.38950301D-03 EMin= 2.30050915D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.06429608 RMS(Int)= 0.00193650 Iteration 2 RMS(Cart)= 0.00225326 RMS(Int)= 0.00006025 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00006023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89087 -0.00164 -0.00002 -0.00395 -0.00398 2.88689 R2 2.07027 -0.00257 -0.00003 -0.00496 -0.00499 2.06528 R3 2.07073 -0.00194 -0.00004 -0.00304 -0.00308 2.06765 R4 2.06769 -0.00181 -0.00022 0.00087 0.00065 2.06834 R5 2.90269 -0.00074 0.00020 -0.00516 -0.00496 2.89773 R6 2.07049 -0.00045 -0.00007 0.00218 0.00212 2.07260 R7 2.71053 0.00642 0.00045 0.00541 0.00586 2.71638 R8 2.89227 -0.00122 0.00001 -0.00355 -0.00354 2.88873 R9 2.07539 -0.00237 -0.00016 -0.00235 -0.00250 2.07289 R10 2.07335 -0.00195 -0.00004 -0.00290 -0.00294 2.07041 R11 2.07109 -0.00219 -0.00004 -0.00368 -0.00372 2.06737 R12 2.07262 -0.00193 -0.00005 -0.00290 -0.00295 2.06967 R13 2.06899 -0.00213 -0.00005 -0.00331 -0.00336 2.06563 R14 2.69169 0.00487 0.00028 0.00547 0.00575 2.69745 R15 2.88393 -0.00018 0.00011 -0.00166 -0.00156 2.88237 R16 2.07801 -0.00383 -0.00020 -0.00611 -0.00632 2.07170 R17 2.06878 -0.00064 0.00000 0.00072 0.00072 2.06950 R18 2.07142 -0.00242 -0.00006 -0.00410 -0.00416 2.06726 R19 2.06607 -0.00284 -0.00024 -0.00173 -0.00197 2.06410 R20 2.07279 -0.00182 -0.00003 -0.00282 -0.00286 2.06993 A1 1.94729 -0.00148 0.00006 -0.01000 -0.00994 1.93735 A2 1.91341 -0.00067 0.00005 -0.00226 -0.00222 1.91119 A3 1.94754 0.00121 0.00001 0.00609 0.00610 1.95364 A4 1.88153 0.00099 -0.00003 0.00477 0.00472 1.88625 A5 1.89393 0.00027 -0.00015 0.00186 0.00173 1.89566 A6 1.87764 -0.00026 0.00006 -0.00011 -0.00005 1.87759 A7 1.95994 -0.00158 -0.00072 -0.00236 -0.00308 1.95686 A8 1.88821 0.00022 0.00035 -0.00530 -0.00499 1.88323 A9 1.99259 -0.00027 -0.00019 -0.01048 -0.01061 1.98198 A10 1.88481 -0.00049 0.00041 -0.00985 -0.00954 1.87527 A11 1.95532 0.00213 -0.00036 0.01118 0.01082 1.96613 A12 1.76879 0.00008 0.00070 0.01773 0.01845 1.78724 A13 1.98624 -0.00024 -0.00008 0.00055 0.00044 1.98668 A14 1.90310 0.00125 0.00009 0.01218 0.01226 1.91536 A15 1.88505 -0.00086 0.00013 -0.01047 -0.01032 1.87472 A16 1.92036 -0.00046 -0.00012 0.00197 0.00179 1.92216 A17 1.91040 0.00078 -0.00008 0.00251 0.00241 1.91281 A18 1.85373 -0.00050 0.00008 -0.00755 -0.00743 1.84630 A19 1.93768 -0.00027 0.00003 -0.00209 -0.00206 1.93563 A20 1.93801 -0.00005 0.00001 -0.00059 -0.00058 1.93743 A21 1.94481 0.00002 0.00003 -0.00001 0.00002 1.94483 A22 1.87940 0.00015 -0.00002 0.00112 0.00109 1.88049 A23 1.88108 0.00019 -0.00006 0.00202 0.00196 1.88304 A24 1.88010 -0.00002 0.00001 -0.00029 -0.00028 1.87982 A25 2.07668 0.00723 0.00209 -0.01884 -0.01674 2.05993 A26 2.00689 -0.00074 0.00018 -0.01438 -0.01443 1.99247 A27 1.94856 -0.00047 -0.00072 -0.00751 -0.00859 1.93997 A28 1.79895 0.00256 0.00051 0.03438 0.03492 1.83387 A29 1.94213 0.00003 -0.00019 -0.01133 -0.01178 1.93035 A30 1.88606 -0.00083 -0.00000 0.01030 0.01035 1.89640 A31 1.86949 -0.00037 0.00032 -0.00659 -0.00620 1.86329 A32 1.93211 -0.00076 -0.00014 -0.00221 -0.00236 1.92975 A33 1.97158 0.00049 0.00031 -0.00538 -0.00508 1.96650 A34 1.90234 0.00003 0.00006 0.00256 0.00262 1.90497 A35 1.89211 0.00005 -0.00021 0.00167 0.00145 1.89355 A36 1.88279 0.00025 0.00010 0.00031 0.00041 1.88320 A37 1.88024 -0.00005 -0.00013 0.00343 0.00331 1.88355 D1 -3.12192 0.00069 0.00110 -0.06067 -0.05958 3.10168 D2 -1.04349 -0.00072 0.00138 -0.07774 -0.07637 -1.11986 D3 0.91100 -0.00063 0.00236 -0.06499 -0.06264 0.84836 D4 -1.03893 0.00055 0.00113 -0.06252 -0.06137 -1.10031 D5 1.03950 -0.00086 0.00142 -0.07958 -0.07817 0.96133 D6 2.99399 -0.00077 0.00239 -0.06683 -0.06444 2.92956 D7 1.03937 0.00054 0.00124 -0.06030 -0.05905 0.98032 D8 3.11780 -0.00088 0.00153 -0.07737 -0.07584 3.04195 D9 -1.21090 -0.00078 0.00250 -0.06461 -0.06211 -1.27301 D10 3.03124 -0.00016 0.00002 0.03751 0.03754 3.06879 D11 -1.10091 0.00001 -0.00014 0.04964 0.04956 -1.05135 D12 0.90632 -0.00038 0.00008 0.04149 0.04158 0.94790 D13 0.95082 0.00084 -0.00023 0.05189 0.05161 1.00243 D14 3.10186 0.00100 -0.00039 0.06402 0.06363 -3.11770 D15 -1.17410 0.00061 -0.00017 0.05587 0.05565 -1.11845 D16 -0.98238 -0.00006 -0.00111 0.03067 0.02955 -0.95282 D17 1.16866 0.00011 -0.00126 0.04280 0.04157 1.21023 D18 -3.10730 -0.00028 -0.00104 0.03465 0.03359 -3.07371 D19 1.12721 -0.00096 -0.00089 -0.02982 -0.03068 1.09652 D20 -1.12539 -0.00041 0.00056 -0.02735 -0.02670 -1.15208 D21 -3.13077 -0.00076 -0.00014 -0.03012 -0.03038 3.12204 D22 -3.10629 0.00061 0.00006 0.00498 0.00504 -3.10125 D23 -1.01599 0.00059 0.00006 0.00461 0.00468 -1.01132 D24 1.07994 0.00054 0.00010 0.00384 0.00394 1.08388 D25 1.03530 -0.00050 0.00010 -0.01283 -0.01273 1.02257 D26 3.12559 -0.00051 0.00010 -0.01320 -0.01310 3.11250 D27 -1.06166 -0.00056 0.00014 -0.01397 -0.01383 -1.07549 D28 -0.99548 -0.00009 0.00012 -0.00629 -0.00617 -1.00165 D29 1.09481 -0.00010 0.00012 -0.00666 -0.00654 1.08827 D30 -3.09244 -0.00015 0.00016 -0.00743 -0.00727 -3.09971 D31 -1.56891 -0.00166 0.00321 -0.06880 -0.06566 -1.63457 D32 0.66506 -0.00268 0.00247 -0.10396 -0.10142 0.56364 D33 2.66617 -0.00193 0.00278 -0.09623 -0.09345 2.57272 D34 -0.91290 -0.00109 -0.00112 -0.00703 -0.00806 -0.92097 D35 1.21271 -0.00123 -0.00127 -0.01029 -0.01148 1.20123 D36 -2.98110 -0.00096 -0.00119 -0.00766 -0.00877 -2.98986 D37 3.13309 0.00018 -0.00010 0.02608 0.02589 -3.12421 D38 -1.02449 0.00004 -0.00025 0.02281 0.02247 -1.00201 D39 1.06489 0.00031 -0.00017 0.02545 0.02518 1.09008 D40 1.08524 0.00112 -0.00038 0.03427 0.03390 1.11914 D41 -3.07233 0.00098 -0.00053 0.03100 0.03049 -3.04184 D42 -0.98295 0.00125 -0.00045 0.03364 0.03320 -0.94975 Item Value Threshold Converged? Maximum Force 0.007232 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.254092 0.001800 NO RMS Displacement 0.064156 0.001200 NO Predicted change in Energy=-7.559221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145432 0.156294 -0.045043 2 6 0 0.108353 0.010255 1.475185 3 6 0 1.502959 0.131448 2.101076 4 6 0 1.499602 0.092002 3.629214 5 1 0 2.510973 0.222809 4.025274 6 1 0 0.873876 0.890903 4.041200 7 1 0 1.112940 -0.859508 4.003317 8 1 0 2.156672 -0.655109 1.704548 9 1 0 1.934748 1.078465 1.758901 10 1 0 -0.504571 0.826027 1.877371 11 8 0 -0.599850 -1.157691 1.923073 12 6 0 -0.086327 -2.436821 1.552037 13 6 0 -0.699814 -3.010448 0.278817 14 1 0 -1.791718 -3.012720 0.345581 15 1 0 -0.408575 -2.455635 -0.615850 16 1 0 -0.367913 -4.047006 0.155510 17 1 0 1.007345 -2.417921 1.478647 18 1 0 -0.335253 -3.097420 2.389267 19 1 0 -0.850814 0.026944 -0.475384 20 1 0 0.501150 1.157222 -0.307295 21 1 0 0.823001 -0.567378 -0.508905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527676 0.000000 3 C 2.539552 1.533413 0.000000 4 C 3.916385 2.565560 1.528650 0.000000 5 H 4.708257 3.510088 2.174160 1.094004 0.000000 6 H 4.215171 2.818865 2.176373 1.095221 1.768245 7 H 4.284524 2.856070 2.180052 1.093083 1.768160 8 H 2.786491 2.165855 1.096926 2.166623 2.506399 9 H 2.703011 2.134780 1.095612 2.158827 2.490106 10 H 2.136989 1.096774 2.136039 2.761242 3.751115 11 O 2.481024 1.437447 2.472928 2.979992 4.000281 12 C 3.054279 2.456011 3.069737 3.636589 4.465031 13 C 3.293566 3.347996 4.247864 5.068311 5.899070 14 H 3.734673 3.744950 4.880825 5.590557 6.520884 15 H 2.730369 3.274180 4.210541 5.305861 6.102282 16 H 4.239277 4.292987 4.974422 5.717134 6.441612 17 H 3.113054 2.589255 2.670643 3.341702 3.964802 18 H 4.091892 3.269554 3.726617 3.882857 4.669201 19 H 1.092900 2.173706 3.491321 4.730372 5.621023 20 H 1.094152 2.155704 2.802871 4.198536 4.866587 21 H 1.094518 2.186549 2.786164 4.244597 4.902288 6 7 8 9 10 6 H 0.000000 7 H 1.767067 0.000000 8 H 3.081503 2.532883 0.000000 9 H 2.523791 3.077094 1.748565 0.000000 10 H 2.566414 3.158641 3.050549 2.455206 0.000000 11 O 3.294704 2.711084 2.810473 3.384012 1.986532 12 C 4.265170 3.151973 2.868589 4.060144 3.305594 13 C 5.643807 4.667388 3.967347 5.084365 4.160773 14 H 6.000105 5.143189 4.795300 5.711551 4.328869 15 H 5.876403 5.118528 3.899568 4.860089 4.122460 16 H 6.404965 5.211400 4.503112 5.843249 5.170100 17 H 4.187220 2.968798 2.116481 3.628131 3.601121 18 H 4.483034 3.116195 3.555759 4.794610 3.960322 19 H 4.911265 4.969999 3.776542 3.722511 2.508760 20 H 4.372558 4.798215 3.173769 2.516063 2.427743 21 H 4.778351 4.530955 2.585682 3.014586 3.065672 11 12 13 14 15 11 O 0.000000 12 C 1.427427 0.000000 13 C 2.479168 1.525287 0.000000 14 H 2.711118 2.166923 1.093946 0.000000 15 H 2.857862 2.191787 1.092276 1.774198 0.000000 16 H 3.395027 2.149947 1.095361 1.770055 1.768929 17 H 2.090161 1.096295 2.169117 3.077723 2.528472 18 H 2.012436 1.095131 2.143471 2.510999 3.073759 19 H 2.686809 3.281008 3.133268 3.286159 2.525570 20 H 3.397877 4.088935 4.376678 4.803323 3.738388 21 H 2.878801 2.927315 2.984637 3.680570 2.256929 16 17 18 19 20 16 H 0.000000 17 H 2.509172 0.000000 18 H 2.427437 1.758841 0.000000 19 H 4.150697 3.639829 4.270092 0.000000 20 H 5.296550 4.028334 5.106173 1.770195 0.000000 21 H 3.737316 2.721921 4.017720 1.776513 1.765922 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 -0.252322 1.893345 -0.071654 2 6 0 0.497182 0.662199 0.434623 3 6 0 1.591462 0.211019 -0.540233 4 6 0 2.433198 -0.956917 -0.026251 5 1 0 3.222780 -1.212441 -0.739071 6 1 0 2.911856 -0.706533 0.926484 7 1 0 1.822733 -1.849575 0.132890 8 1 0 1.143096 -0.044013 -1.508310 9 1 0 2.238309 1.074775 -0.729656 10 1 0 0.987659 0.930505 1.378210 11 8 0 -0.368506 -0.414369 0.831915 12 6 0 -1.200403 -1.008582 -0.164280 13 6 0 -2.600611 -0.409346 -0.246952 14 1 0 -3.077971 -0.410783 0.737346 15 1 0 -2.598825 0.613698 -0.629634 16 1 0 -3.213424 -1.019560 -0.919197 17 1 0 -0.714774 -0.991250 -1.146993 18 1 0 -1.286291 -2.060770 0.126983 19 1 0 -1.053319 2.174761 0.616560 20 1 0 0.440570 2.736597 -0.149094 21 1 0 -0.685397 1.729227 -1.063360 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7399194 1.7131859 1.3560957 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 337.5385603046 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.69D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.007260 0.001358 0.000055 Ang= -0.85 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. Inv3: Mode=1 IEnd= 6509187. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1087 21. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1023 344. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.390026678 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842437 0.000255627 -0.001429448 2 6 0.000238671 0.003645129 0.001105578 3 6 0.001015629 -0.000646401 -0.000192673 4 6 0.000321948 -0.000050187 0.000839612 5 1 -0.000905136 -0.000098051 -0.000297436 6 1 0.000526718 -0.000710089 -0.000286510 7 1 0.000315982 0.000910723 -0.000401629 8 1 -0.000372945 0.001338149 0.000697620 9 1 -0.000522491 -0.000550168 -0.000037905 10 1 0.000322090 -0.001232652 -0.000464124 11 8 -0.001030053 -0.000010186 -0.001775793 12 6 0.000969619 -0.003676837 0.001474369 13 6 -0.000543959 -0.000693449 -0.001237693 14 1 0.000973681 0.000162275 0.000007004 15 1 -0.000773891 -0.001058064 0.001618037 16 1 -0.000336986 0.000785219 0.000024796 17 1 -0.001745599 0.000461013 -0.000454900 18 1 0.000788281 0.000665274 -0.000595799 19 1 0.000907840 0.000212235 0.000590431 20 1 -0.000149634 -0.000860952 0.000272881 21 1 -0.000842203 0.001151394 0.000543583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676837 RMS 0.001022414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006775546 RMS 0.001026490 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -9.40D-04 DEPred=-7.56D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2490D-01 Trust test= 1.24D+00 RLast= 3.08D-01 DXMaxT set to 9.25D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00289 0.00296 0.00379 0.00711 Eigenvalues --- 0.01452 0.03271 0.04065 0.04703 0.04872 Eigenvalues --- 0.05319 0.05327 0.05424 0.05484 0.05603 Eigenvalues --- 0.05684 0.05860 0.06942 0.07462 0.08398 Eigenvalues --- 0.11966 0.12239 0.14057 0.15422 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16142 0.16196 0.18590 0.20877 0.21856 Eigenvalues --- 0.22432 0.26518 0.28707 0.28781 0.29044 Eigenvalues --- 0.29631 0.31841 0.31920 0.31958 0.31994 Eigenvalues --- 0.32101 0.32112 0.32129 0.32134 0.32149 Eigenvalues --- 0.32171 0.32214 0.32343 0.32590 0.40495 Eigenvalues --- 0.42437 0.46203 RFO step: Lambda=-7.59208324D-04 EMin= 2.29707794D-03 Quartic linear search produced a step of 0.43580. Iteration 1 RMS(Cart)= 0.10286940 RMS(Int)= 0.00548612 Iteration 2 RMS(Cart)= 0.00752818 RMS(Int)= 0.00006320 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00006153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88689 0.00011 -0.00173 0.00148 -0.00025 2.88664 R2 2.06528 -0.00108 -0.00218 -0.00276 -0.00493 2.06035 R3 2.06765 -0.00090 -0.00134 -0.00171 -0.00306 2.06459 R4 2.06834 -0.00151 0.00028 -0.00071 -0.00043 2.06791 R5 2.89773 0.00051 -0.00216 -0.00038 -0.00255 2.89518 R6 2.07260 -0.00127 0.00092 -0.00189 -0.00097 2.07163 R7 2.71638 0.00329 0.00255 0.00347 0.00602 2.72240 R8 2.88873 -0.00016 -0.00154 -0.00073 -0.00227 2.88646 R9 2.07289 -0.00143 -0.00109 -0.00219 -0.00328 2.06961 R10 2.07041 -0.00067 -0.00128 -0.00049 -0.00177 2.06864 R11 2.06737 -0.00095 -0.00162 -0.00188 -0.00350 2.06387 R12 2.06967 -0.00093 -0.00129 -0.00169 -0.00298 2.06669 R13 2.06563 -0.00104 -0.00147 -0.00207 -0.00354 2.06209 R14 2.69745 0.00254 0.00251 0.00417 0.00668 2.70413 R15 2.88237 0.00023 -0.00068 0.00001 -0.00067 2.88170 R16 2.07170 -0.00170 -0.00275 -0.00338 -0.00613 2.06556 R17 2.06950 -0.00103 0.00031 -0.00181 -0.00150 2.06800 R18 2.06726 -0.00097 -0.00181 -0.00179 -0.00361 2.06365 R19 2.06410 -0.00207 -0.00086 -0.00305 -0.00390 2.06020 R20 2.06993 -0.00085 -0.00124 -0.00157 -0.00282 2.06711 A1 1.93735 -0.00023 -0.00433 -0.00411 -0.00844 1.92891 A2 1.91119 -0.00012 -0.00097 0.00064 -0.00034 1.91085 A3 1.95364 0.00025 0.00266 0.00152 0.00419 1.95783 A4 1.88625 0.00013 0.00206 0.00106 0.00310 1.88935 A5 1.89566 0.00009 0.00075 0.00085 0.00162 1.89728 A6 1.87759 -0.00012 -0.00002 0.00016 0.00014 1.87773 A7 1.95686 -0.00105 -0.00134 -0.00025 -0.00160 1.95527 A8 1.88323 0.00007 -0.00217 0.00149 -0.00069 1.88253 A9 1.98198 0.00120 -0.00462 -0.00230 -0.00690 1.97509 A10 1.87527 0.00023 -0.00416 -0.00150 -0.00572 1.86955 A11 1.96613 0.00024 0.00471 0.00069 0.00539 1.97153 A12 1.78724 -0.00070 0.00804 0.00216 0.01021 1.79745 A13 1.98668 0.00041 0.00019 0.00294 0.00307 1.98975 A14 1.91536 0.00037 0.00534 0.00715 0.01247 1.92782 A15 1.87472 -0.00053 -0.00450 -0.00834 -0.01280 1.86192 A16 1.92216 -0.00040 0.00078 -0.00036 0.00032 1.92247 A17 1.91281 0.00015 0.00105 0.00054 0.00158 1.91438 A18 1.84630 -0.00002 -0.00324 -0.00255 -0.00572 1.84058 A19 1.93563 0.00007 -0.00090 -0.00002 -0.00092 1.93471 A20 1.93743 0.00009 -0.00025 0.00065 0.00040 1.93783 A21 1.94483 -0.00010 0.00001 -0.00117 -0.00116 1.94367 A22 1.88049 -0.00006 0.00048 0.00021 0.00068 1.88118 A23 1.88304 0.00002 0.00085 0.00081 0.00166 1.88470 A24 1.87982 -0.00002 -0.00012 -0.00044 -0.00057 1.87925 A25 2.05993 0.00678 -0.00730 -0.00669 -0.01398 2.04595 A26 1.99247 0.00041 -0.00629 -0.01158 -0.01805 1.97442 A27 1.93997 -0.00046 -0.00374 -0.00116 -0.00525 1.93472 A28 1.83387 0.00004 0.01522 0.00694 0.02225 1.85612 A29 1.93035 0.00050 -0.00513 0.00243 -0.00298 1.92737 A30 1.89640 -0.00063 0.00451 0.00418 0.00878 1.90518 A31 1.86329 0.00007 -0.00270 0.00034 -0.00231 1.86097 A32 1.92975 -0.00030 -0.00103 -0.00081 -0.00185 1.92790 A33 1.96650 0.00026 -0.00222 -0.00666 -0.00888 1.95761 A34 1.90497 0.00018 0.00114 0.00477 0.00592 1.91089 A35 1.89355 -0.00009 0.00063 -0.00027 0.00032 1.89387 A36 1.88320 0.00004 0.00018 0.00035 0.00053 1.88373 A37 1.88355 -0.00009 0.00144 0.00295 0.00441 1.88795 D1 3.10168 0.00033 -0.02597 0.06381 0.03785 3.13953 D2 -1.11986 0.00004 -0.03328 0.06278 0.02948 -1.09038 D3 0.84836 -0.00012 -0.02730 0.06508 0.03776 0.88612 D4 -1.10031 0.00027 -0.02675 0.06298 0.03625 -1.06405 D5 0.96133 -0.00001 -0.03406 0.06195 0.02788 0.98922 D6 2.92956 -0.00018 -0.02808 0.06425 0.03616 2.96572 D7 0.98032 0.00020 -0.02573 0.06457 0.03885 1.01916 D8 3.04195 -0.00008 -0.03305 0.06353 0.03048 3.07243 D9 -1.27301 -0.00025 -0.02707 0.06583 0.03876 -1.23425 D10 3.06879 -0.00040 0.01636 -0.00852 0.00784 3.07662 D11 -1.05135 -0.00035 0.02160 -0.00131 0.02035 -1.03099 D12 0.94790 -0.00048 0.01812 -0.00516 0.01296 0.96086 D13 1.00243 -0.00003 0.02249 -0.00926 0.01319 1.01562 D14 -3.11770 0.00002 0.02773 -0.00205 0.02570 -3.09200 D15 -1.11845 -0.00010 0.02425 -0.00590 0.01830 -1.10014 D16 -0.95282 0.00056 0.01288 -0.01133 0.00153 -0.95129 D17 1.21023 0.00061 0.01812 -0.00412 0.01405 1.22428 D18 -3.07371 0.00048 0.01464 -0.00797 0.00665 -3.06705 D19 1.09652 -0.00058 -0.01337 -0.02705 -0.04041 1.05612 D20 -1.15208 -0.00037 -0.01163 -0.02529 -0.03686 -1.18894 D21 3.12204 -0.00036 -0.01324 -0.02506 -0.03838 3.08366 D22 -3.10125 0.00025 0.00220 0.00603 0.00823 -3.09302 D23 -1.01132 0.00028 0.00204 0.00671 0.00875 -1.00257 D24 1.08388 0.00024 0.00172 0.00581 0.00753 1.09141 D25 1.02257 -0.00022 -0.00555 -0.00528 -0.01082 1.01175 D26 3.11250 -0.00019 -0.00571 -0.00460 -0.01030 3.10219 D27 -1.07549 -0.00023 -0.00603 -0.00550 -0.01152 -1.08702 D28 -1.00165 -0.00005 -0.00269 -0.00230 -0.00499 -1.00665 D29 1.08827 -0.00002 -0.00285 -0.00162 -0.00448 1.08380 D30 -3.09971 -0.00006 -0.00317 -0.00252 -0.00570 -3.10541 D31 -1.63457 -0.00232 -0.02861 -0.11722 -0.14596 -1.78053 D32 0.56364 -0.00169 -0.04420 -0.12419 -0.16829 0.39535 D33 2.57272 -0.00180 -0.04072 -0.12051 -0.16120 2.41152 D34 -0.92097 0.00012 -0.00351 -0.01070 -0.01414 -0.93511 D35 1.20123 -0.00003 -0.00500 -0.01628 -0.02118 1.18005 D36 -2.98986 0.00014 -0.00382 -0.01359 -0.01733 -3.00719 D37 -3.12421 0.00000 0.01128 -0.00195 0.00924 -3.11497 D38 -1.00201 -0.00015 0.00979 -0.00753 0.00220 -0.99981 D39 1.09008 0.00002 0.01098 -0.00484 0.00605 1.09613 D40 1.11914 0.00000 0.01477 -0.00622 0.00854 1.12769 D41 -3.04184 -0.00015 0.01329 -0.01179 0.00150 -3.04034 D42 -0.94975 0.00002 0.01447 -0.00910 0.00536 -0.94440 Item Value Threshold Converged? Maximum Force 0.006776 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.481793 0.001800 NO RMS Displacement 0.104250 0.001200 NO Predicted change in Energy=-5.211785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218134 0.152194 -0.050600 2 6 0 0.133830 0.009640 1.467937 3 6 0 1.505486 0.151750 2.135462 4 6 0 1.461532 0.106281 3.661603 5 1 0 2.456775 0.260944 4.083939 6 1 0 0.805317 0.885858 4.058719 7 1 0 1.088989 -0.854673 4.020105 8 1 0 2.196778 -0.607803 1.755155 9 1 0 1.916937 1.111450 1.806829 10 1 0 -0.495588 0.822963 1.847574 11 8 0 -0.575746 -1.171770 1.887694 12 6 0 -0.043217 -2.435312 1.478392 13 6 0 -0.796651 -3.050736 0.304080 14 1 0 -1.864653 -3.109295 0.524283 15 1 0 -0.663529 -2.479386 -0.614830 16 1 0 -0.432590 -4.067355 0.129454 17 1 0 1.021797 -2.352090 1.246930 18 1 0 -0.124433 -3.099000 2.344705 19 1 0 -0.769477 0.045054 -0.499907 20 1 0 0.603113 1.143069 -0.302771 21 1 0 0.889410 -0.587070 -0.498211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527542 0.000000 3 C 2.536955 1.532065 0.000000 4 C 3.915175 2.565989 1.527450 0.000000 5 H 4.702952 3.507520 2.171045 1.092153 0.000000 6 H 4.215394 2.816168 2.174412 1.093644 1.765918 7 H 4.282850 2.858833 2.176749 1.091212 1.766215 8 H 2.784488 2.172437 1.095189 2.164497 2.499111 9 H 2.693724 2.123276 1.094676 2.158227 2.489983 10 H 2.135976 1.096260 2.130188 2.763087 3.746150 11 O 2.477925 1.440634 2.478835 2.988422 4.009034 12 C 3.016838 2.451377 3.085955 3.672925 4.506511 13 C 3.378513 3.403860 4.348530 5.132164 5.986597 14 H 3.912263 3.822587 4.958643 5.589830 6.534860 15 H 2.832119 3.341998 4.380823 5.430417 6.270896 16 H 4.273226 4.328309 5.057772 5.786450 6.536097 17 H 2.932729 2.532805 2.700493 3.473845 4.115305 18 H 4.052790 3.240227 3.642499 3.810949 4.580043 19 H 1.090289 2.165555 3.483103 4.722215 5.609542 20 H 1.092535 2.154134 2.782440 4.186654 4.843287 21 H 1.094293 2.189223 2.803861 4.255832 4.916488 6 7 8 9 10 6 H 0.000000 7 H 1.763918 0.000000 8 H 3.077920 2.533405 0.000000 9 H 2.521427 3.074041 1.742645 0.000000 10 H 2.566217 3.169422 3.050322 2.430053 0.000000 11 O 3.294619 2.723797 2.832405 3.381287 1.996747 12 C 4.290486 3.200096 2.904129 4.065661 3.310181 13 C 5.671012 4.710326 4.127245 5.190916 4.180737 14 H 5.965083 5.101773 4.926228 5.810338 4.368992 15 H 5.943436 5.214752 4.159448 5.041562 4.122760 16 H 6.442503 5.270075 4.639502 5.929071 5.183736 17 H 4.293871 3.152344 2.163657 3.620894 3.569901 18 H 4.436369 3.052272 3.455670 4.710031 3.970730 19 H 4.895712 4.969297 3.782881 3.697979 2.488137 20 H 4.373744 4.786889 3.136938 2.485467 2.435897 21 H 4.789801 4.530631 2.605244 3.042037 3.067428 11 12 13 14 15 11 O 0.000000 12 C 1.430962 0.000000 13 C 2.467214 1.524932 0.000000 14 H 2.697067 2.163840 1.092038 0.000000 15 H 2.824923 2.183645 1.090210 1.771175 0.000000 16 H 3.390621 2.152860 1.093869 1.767646 1.768880 17 H 2.087074 1.093049 2.164214 3.070369 2.514494 18 H 2.031442 1.094338 2.149036 2.518414 3.071383 19 H 2.686789 3.254741 3.198601 3.492605 2.529275 20 H 3.397989 4.049086 4.462691 4.985628 3.850188 21 H 2.860262 2.862298 3.091298 3.871946 2.450731 16 17 18 19 20 16 H 0.000000 17 H 2.511200 0.000000 18 H 2.437213 1.754089 0.000000 19 H 4.173907 3.465025 4.288704 0.000000 20 H 5.329918 3.846168 5.053079 1.768758 0.000000 21 H 3.775451 2.485626 3.926811 1.775243 1.764523 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 -0.203909 1.895194 -0.086545 2 6 0 0.513017 0.649639 0.431135 3 6 0 1.629837 0.194947 -0.513954 4 6 0 2.436068 -0.994608 0.003785 5 1 0 3.246633 -1.243924 -0.684419 6 1 0 2.881203 -0.772903 0.977828 7 1 0 1.808557 -1.879737 0.120067 8 1 0 1.224267 -0.027564 -1.506648 9 1 0 2.291578 1.055431 -0.655308 10 1 0 0.983889 0.905760 1.387413 11 8 0 -0.388532 -0.415454 0.789204 12 6 0 -1.227976 -0.938082 -0.245130 13 6 0 -2.661047 -0.422050 -0.171408 14 1 0 -3.079259 -0.597325 0.822033 15 1 0 -2.726207 0.643770 -0.391267 16 1 0 -3.279775 -0.958434 -0.896677 17 1 0 -0.800715 -0.738168 -1.231152 18 1 0 -1.230806 -2.025200 -0.119667 19 1 0 -0.993709 2.195621 0.602433 20 1 0 0.509577 2.718451 -0.169114 21 1 0 -0.642916 1.737616 -1.076454 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8105057 1.6770157 1.3320781 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 336.9212194146 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.65D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999952 -0.007593 0.000703 0.006150 Ang= -1.12 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. Inv3: Mode=1 IEnd= 6465072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1451 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 1297 1265. Error on total polarization charges = 0.01438 SCF Done: E(RB3LYP) = -312.390722853 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678174 -0.000330555 -0.000091852 2 6 0.000335471 0.001770924 0.000415524 3 6 0.000984925 0.000443212 -0.000059125 4 6 -0.000000280 0.000089366 0.000036652 5 1 0.000112977 -0.000024508 0.000243112 6 1 -0.000008418 0.000071411 0.000099416 7 1 0.000008124 -0.000205826 0.000061288 8 1 -0.000646519 -0.000396582 0.000142726 9 1 0.000256824 0.000290170 0.000384205 10 1 -0.000575034 -0.001867997 -0.000076058 11 8 0.000322953 0.000379633 -0.001667019 12 6 0.000608668 -0.002010314 0.000153214 13 6 -0.000053203 -0.000111956 0.000991434 14 1 -0.000266866 0.000064136 0.000038417 15 1 -0.000236152 0.000090061 0.000055872 16 1 0.000060670 0.000033260 -0.000169445 17 1 -0.000074723 0.000217634 -0.000415758 18 1 -0.000329765 0.000796163 0.000187331 19 1 -0.000388505 0.000150403 -0.000746938 20 1 0.000008011 -0.000067973 -0.000213874 21 1 -0.000797332 0.000619339 0.000630877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010314 RMS 0.000589220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004433653 RMS 0.000612361 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -6.96D-04 DEPred=-5.21D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.5555D+00 9.3544D-01 Trust test= 1.34D+00 RLast= 3.12D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00288 0.00295 0.00339 0.00492 Eigenvalues --- 0.01451 0.03363 0.04260 0.04753 0.04878 Eigenvalues --- 0.05344 0.05375 0.05436 0.05487 0.05632 Eigenvalues --- 0.05672 0.05923 0.07167 0.07547 0.08489 Eigenvalues --- 0.11886 0.12709 0.13981 0.15736 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16172 0.16604 0.19044 0.21076 0.21897 Eigenvalues --- 0.22423 0.27584 0.28724 0.28952 0.29263 Eigenvalues --- 0.29563 0.31841 0.31920 0.31948 0.31998 Eigenvalues --- 0.32103 0.32111 0.32131 0.32146 0.32150 Eigenvalues --- 0.32173 0.32219 0.32422 0.34133 0.37029 Eigenvalues --- 0.42388 0.46057 RFO step: Lambda=-3.22096411D-04 EMin= 2.24262076D-03 Quartic linear search produced a step of 0.57467. Iteration 1 RMS(Cart)= 0.10263926 RMS(Int)= 0.00580990 Iteration 2 RMS(Cart)= 0.00838620 RMS(Int)= 0.00005912 Iteration 3 RMS(Cart)= 0.00004391 RMS(Int)= 0.00005569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88664 0.00043 -0.00015 0.00127 0.00112 2.88775 R2 2.06035 0.00064 -0.00284 0.00387 0.00103 2.06138 R3 2.06459 -0.00001 -0.00176 0.00152 -0.00024 2.06436 R4 2.06791 -0.00117 -0.00024 -0.00117 -0.00142 2.06650 R5 2.89518 0.00106 -0.00146 0.00312 0.00165 2.89684 R6 2.07163 -0.00108 -0.00056 -0.00054 -0.00110 2.07054 R7 2.72240 0.00019 0.00346 -0.00160 0.00186 2.72426 R8 2.88646 0.00044 -0.00130 0.00147 0.00016 2.88663 R9 2.06961 -0.00018 -0.00189 0.00166 -0.00022 2.06938 R10 2.06864 0.00024 -0.00102 0.00242 0.00140 2.07004 R11 2.06387 0.00019 -0.00201 0.00227 0.00026 2.06413 R12 2.06669 0.00009 -0.00171 0.00199 0.00028 2.06697 R13 2.06209 0.00020 -0.00203 0.00258 0.00055 2.06264 R14 2.70413 0.00046 0.00384 0.00071 0.00455 2.70868 R15 2.88170 -0.00049 -0.00039 -0.00257 -0.00296 2.87874 R16 2.06556 0.00003 -0.00352 0.00142 -0.00210 2.06346 R17 2.06800 -0.00031 -0.00086 0.00215 0.00129 2.06929 R18 2.06365 0.00027 -0.00207 0.00242 0.00035 2.06401 R19 2.06020 -0.00003 -0.00224 0.00360 0.00135 2.06155 R20 2.06711 0.00002 -0.00162 0.00159 -0.00003 2.06708 A1 1.92891 0.00080 -0.00485 0.00478 -0.00008 1.92883 A2 1.91085 0.00025 -0.00020 0.00308 0.00288 1.91373 A3 1.95783 -0.00048 0.00241 -0.00373 -0.00132 1.95650 A4 1.88935 -0.00043 0.00178 -0.00161 0.00016 1.88951 A5 1.89728 -0.00019 0.00093 -0.00256 -0.00162 1.89566 A6 1.87773 0.00003 0.00008 -0.00008 -0.00000 1.87772 A7 1.95527 0.00029 -0.00092 0.00503 0.00408 1.95934 A8 1.88253 -0.00009 -0.00040 0.00438 0.00396 1.88650 A9 1.97509 0.00069 -0.00396 -0.00587 -0.00982 1.96526 A10 1.86955 0.00047 -0.00329 0.00662 0.00330 1.87285 A11 1.97153 -0.00074 0.00310 -0.00631 -0.00322 1.96830 A12 1.79745 -0.00068 0.00587 -0.00313 0.00277 1.80021 A13 1.98975 0.00008 0.00177 -0.00277 -0.00103 1.98872 A14 1.92782 -0.00044 0.00716 -0.00662 0.00053 1.92835 A15 1.86192 0.00045 -0.00736 0.00901 0.00167 1.86359 A16 1.92247 0.00005 0.00018 -0.00371 -0.00357 1.91890 A17 1.91438 -0.00034 0.00091 -0.00011 0.00079 1.91517 A18 1.84058 0.00023 -0.00329 0.00531 0.00205 1.84263 A19 1.93471 0.00024 -0.00053 0.00098 0.00045 1.93515 A20 1.93783 0.00007 0.00023 0.00053 0.00076 1.93859 A21 1.94367 -0.00007 -0.00066 -0.00033 -0.00100 1.94267 A22 1.88118 -0.00014 0.00039 -0.00034 0.00006 1.88124 A23 1.88470 -0.00012 0.00095 -0.00124 -0.00028 1.88442 A24 1.87925 0.00001 -0.00033 0.00033 0.00001 1.87926 A25 2.04595 0.00443 -0.00804 0.00289 -0.00515 2.04081 A26 1.97442 -0.00061 -0.01037 -0.01479 -0.02527 1.94915 A27 1.93472 0.00021 -0.00302 0.00091 -0.00242 1.93230 A28 1.85612 -0.00030 0.01278 0.00488 0.01779 1.87391 A29 1.92737 0.00051 -0.00171 0.00249 0.00052 1.92789 A30 1.90518 0.00002 0.00505 0.00341 0.00860 1.91378 A31 1.86097 0.00018 -0.00133 0.00439 0.00304 1.86401 A32 1.92790 -0.00008 -0.00106 -0.00059 -0.00169 1.92621 A33 1.95761 0.00003 -0.00510 -0.00349 -0.00861 1.94901 A34 1.91089 0.00017 0.00340 0.00384 0.00726 1.91814 A35 1.89387 -0.00010 0.00018 -0.00172 -0.00159 1.89228 A36 1.88373 0.00003 0.00030 0.00126 0.00156 1.88528 A37 1.88795 -0.00005 0.00253 0.00086 0.00342 1.89137 D1 3.13953 -0.00026 0.02175 -0.00494 0.01681 -3.12684 D2 -1.09038 0.00042 0.01694 0.00879 0.02574 -1.06464 D3 0.88612 -0.00009 0.02170 0.00451 0.02621 0.91233 D4 -1.06405 -0.00014 0.02083 -0.00206 0.01877 -1.04528 D5 0.98922 0.00054 0.01602 0.01167 0.02770 1.01691 D6 2.96572 0.00003 0.02078 0.00739 0.02817 2.99389 D7 1.01916 -0.00024 0.02232 -0.00247 0.01985 1.03901 D8 3.07243 0.00044 0.01751 0.01125 0.02878 3.10121 D9 -1.23425 -0.00007 0.02227 0.00698 0.02925 -1.20500 D10 3.07662 -0.00003 0.00450 0.01530 0.01981 3.09643 D11 -1.03099 -0.00025 0.01170 0.00297 0.01469 -1.01630 D12 0.96086 0.00003 0.00745 0.01083 0.01828 0.97914 D13 1.01562 -0.00037 0.00758 0.00300 0.01056 1.02618 D14 -3.09200 -0.00060 0.01477 -0.00933 0.00544 -3.08655 D15 -1.10014 -0.00031 0.01052 -0.00147 0.00903 -1.09112 D16 -0.95129 0.00055 0.00088 0.00608 0.00695 -0.94434 D17 1.22428 0.00032 0.00807 -0.00625 0.00184 1.22612 D18 -3.06705 0.00061 0.00382 0.00161 0.00543 -3.06163 D19 1.05612 0.00001 -0.02322 -0.01316 -0.03636 1.01976 D20 -1.18894 -0.00035 -0.02118 -0.00944 -0.03063 -1.21957 D21 3.08366 -0.00017 -0.02206 -0.01256 -0.03464 3.04902 D22 -3.09302 -0.00032 0.00473 -0.00893 -0.00419 -3.09721 D23 -1.00257 -0.00028 0.00503 -0.00835 -0.00333 -1.00590 D24 1.09141 -0.00027 0.00433 -0.00780 -0.00347 1.08793 D25 1.01175 0.00017 -0.00622 0.00493 -0.00129 1.01046 D26 3.10219 0.00021 -0.00592 0.00550 -0.00042 3.10177 D27 -1.08702 0.00022 -0.00662 0.00605 -0.00057 -1.08758 D28 -1.00665 0.00006 -0.00287 0.00069 -0.00218 -1.00882 D29 1.08380 0.00010 -0.00257 0.00126 -0.00131 1.08249 D30 -3.10541 0.00011 -0.00327 0.00182 -0.00146 -3.10687 D31 -1.78053 -0.00144 -0.08388 -0.06478 -0.14883 -1.92936 D32 0.39535 -0.00106 -0.09671 -0.07199 -0.16861 0.22673 D33 2.41152 -0.00091 -0.09264 -0.06359 -0.15614 2.25538 D34 -0.93511 0.00033 -0.00813 -0.02702 -0.03508 -0.97018 D35 1.18005 0.00017 -0.01217 -0.03201 -0.04408 1.13598 D36 -3.00719 0.00024 -0.00996 -0.03059 -0.04047 -3.04766 D37 -3.11497 0.00012 0.00531 -0.01904 -0.01380 -3.12877 D38 -0.99981 -0.00005 0.00126 -0.02403 -0.02280 -1.02262 D39 1.09613 0.00002 0.00348 -0.02260 -0.01919 1.07693 D40 1.12769 -0.00040 0.00491 -0.02783 -0.02296 1.10472 D41 -3.04034 -0.00057 0.00086 -0.03282 -0.03197 -3.07231 D42 -0.94440 -0.00050 0.00308 -0.03140 -0.02836 -0.97276 Item Value Threshold Converged? Maximum Force 0.004434 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.490519 0.001800 NO RMS Displacement 0.105567 0.001200 NO Predicted change in Energy=-3.354393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287652 0.157808 -0.064931 2 6 0 0.159785 0.019907 1.451587 3 6 0 1.508290 0.172773 2.164379 4 6 0 1.415765 0.103780 3.687549 5 1 0 2.395023 0.262753 4.144587 6 1 0 0.737737 0.869409 4.075450 7 1 0 1.043258 -0.867284 4.018688 8 1 0 2.221566 -0.573632 1.799279 9 1 0 1.917391 1.142987 1.862292 10 1 0 -0.492493 0.822938 1.812406 11 8 0 -0.545336 -1.175446 1.841716 12 6 0 0.003211 -2.425020 1.403296 13 6 0 -0.878405 -3.089156 0.353383 14 1 0 -1.894777 -3.212940 0.733673 15 1 0 -0.923101 -2.502013 -0.564977 16 1 0 -0.485154 -4.080418 0.109946 17 1 0 1.016529 -2.288700 1.019983 18 1 0 0.081811 -3.073735 2.281964 19 1 0 -0.688671 0.059344 -0.541398 20 1 0 0.691125 1.142578 -0.311505 21 1 0 0.961008 -0.591220 -0.490826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528134 0.000000 3 C 2.541654 1.532940 0.000000 4 C 3.918758 2.565940 1.527537 0.000000 5 H 4.708722 3.508206 2.171547 1.092292 0.000000 6 H 4.225129 2.817861 2.175143 1.093791 1.766185 7 H 4.277581 2.856158 2.176335 1.091503 1.766381 8 H 2.783937 2.173503 1.095071 2.161889 2.496016 9 H 2.709394 2.125833 1.095416 2.159432 2.492351 10 H 2.139023 1.095680 2.133010 2.770343 3.753748 11 O 2.471181 1.441619 2.477737 2.981515 4.002167 12 C 2.984560 2.450412 3.097263 3.688896 4.523226 13 C 3.475263 3.456901 4.429018 5.155068 6.026928 14 H 4.094228 3.897169 5.009074 5.539467 6.489773 15 H 2.964897 3.405768 4.529406 5.508577 6.390138 16 H 4.311655 4.362180 5.126806 5.824109 6.590666 17 H 2.773752 2.499992 2.758680 3.605448 4.263016 18 H 3.999144 3.204095 3.548025 3.721787 4.466818 19 H 1.090836 2.166431 3.487224 4.723835 5.613287 20 H 1.092411 2.156665 2.781776 4.194835 4.851197 21 H 1.093543 2.188242 2.816614 4.260123 4.926736 6 7 8 9 10 6 H 0.000000 7 H 1.764275 0.000000 8 H 3.076536 2.529904 0.000000 9 H 2.522796 3.074954 1.744498 0.000000 10 H 2.576237 3.175384 3.052326 2.431556 0.000000 11 O 3.288962 2.712526 2.831912 3.382392 1.999296 12 C 4.305021 3.216911 2.916426 4.074978 3.310940 13 C 5.668857 4.697230 4.245974 5.291911 4.193108 14 H 5.896030 4.992541 5.004571 5.897500 4.406627 15 H 5.971468 5.248703 4.381471 5.219775 4.110069 16 H 6.459216 5.285692 4.741068 6.010566 5.190503 17 H 4.403096 3.318640 2.236263 3.646575 3.547868 18 H 4.381234 2.967998 3.325966 4.618032 3.966657 19 H 4.899605 4.965138 3.787995 3.707232 2.482328 20 H 4.395699 4.786869 3.121383 2.495821 2.452370 21 H 4.799393 4.518705 2.614172 3.075599 3.068776 11 12 13 14 15 11 O 0.000000 12 C 1.433371 0.000000 13 C 2.447113 1.523365 0.000000 14 H 2.683306 2.161381 1.092224 0.000000 15 H 2.773925 2.176713 1.090926 1.770893 0.000000 16 H 3.382531 2.156755 1.093850 1.768782 1.771633 17 H 2.086625 1.091937 2.162374 3.067881 2.513914 18 H 2.047103 1.095019 2.154456 2.514653 3.072749 19 H 2.687840 3.229954 3.278671 3.713265 2.572171 20 H 3.396826 4.017651 4.562134 5.172022 3.994122 21 H 2.837454 2.804977 3.214936 4.065503 2.684491 16 17 18 19 20 16 H 0.000000 17 H 2.508679 0.000000 18 H 2.460187 1.755726 0.000000 19 H 4.195629 3.295289 4.287330 0.000000 20 H 5.370376 3.694917 4.987448 1.769204 0.000000 21 H 3.824502 2.273118 3.824164 1.774044 1.763816 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 -0.152947 1.908368 -0.097368 2 6 0 0.531190 0.647370 0.428972 3 6 0 1.664504 0.175306 -0.488993 4 6 0 2.416322 -1.047739 0.032829 5 1 0 3.238783 -1.313288 -0.635111 6 1 0 2.838808 -0.856567 1.023454 7 1 0 1.756632 -1.913406 0.115349 8 1 0 1.284421 -0.021816 -1.496892 9 1 0 2.356884 1.017480 -0.595248 10 1 0 0.976516 0.882852 1.401981 11 8 0 -0.406441 -0.401726 0.742835 12 6 0 -1.250558 -0.857925 -0.322014 13 6 0 -2.702571 -0.453166 -0.101856 14 1 0 -3.054990 -0.813932 0.866960 15 1 0 -2.827903 0.630098 -0.132676 16 1 0 -3.334147 -0.895439 -0.877752 17 1 0 -0.892624 -0.486861 -1.284573 18 1 0 -1.173596 -1.949731 -0.355250 19 1 0 -0.943164 2.227168 0.583694 20 1 0 0.577512 2.716779 -0.176508 21 1 0 -0.587234 1.757189 -1.089526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8308775 1.6578914 1.3155991 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 336.4663506518 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.62D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 -0.007182 0.000826 0.006819 Ang= -1.14 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. Inv3: Mode=1 IEnd= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1085 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 1305 1276. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -312.391056389 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169541 0.000412314 0.000279024 2 6 0.000767081 0.000091075 0.000047096 3 6 0.000739202 0.000844248 -0.000261745 4 6 -0.000175216 0.000182452 0.000230315 5 1 0.000043122 0.000016570 0.000147886 6 1 0.000047752 0.000024844 0.000085502 7 1 0.000057195 -0.000015455 -0.000009820 8 1 -0.000778701 -0.000674240 -0.000303088 9 1 0.000162159 -0.000087040 0.000474141 10 1 -0.000565021 -0.001645356 0.000011772 11 8 0.000592041 0.000141977 -0.001070561 12 6 -0.000173702 -0.000577370 -0.000156541 13 6 0.000313087 -0.000359044 0.001148794 14 1 -0.000162935 0.000008444 -0.000051667 15 1 -0.000002447 0.000094655 0.000014456 16 1 -0.000015206 0.000069430 -0.000154600 17 1 0.000183441 -0.000274981 -0.000224214 18 1 -0.000511915 0.000979772 0.000228068 19 1 -0.000172770 0.000214279 -0.000499991 20 1 0.000003347 -0.000019245 -0.000207924 21 1 -0.000520056 0.000572672 0.000273097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645356 RMS 0.000450590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004091753 RMS 0.000591551 Search for a local minimum. Step number 7 out of a maximum of 109 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 6 7 DE= -3.34D-04 DEPred=-3.35D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.5732D+00 9.2490D-01 Trust test= 9.94D-01 RLast= 3.08D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00238 0.00282 0.00294 0.00309 0.00551 Eigenvalues --- 0.01792 0.03330 0.04250 0.04738 0.04792 Eigenvalues --- 0.05352 0.05421 0.05440 0.05481 0.05618 Eigenvalues --- 0.05657 0.05853 0.07078 0.07522 0.08477 Eigenvalues --- 0.11739 0.12611 0.14046 0.15736 0.15942 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16018 Eigenvalues --- 0.16137 0.16425 0.18532 0.20929 0.21727 Eigenvalues --- 0.21924 0.27595 0.28663 0.28854 0.28984 Eigenvalues --- 0.29660 0.31597 0.31880 0.31982 0.31999 Eigenvalues --- 0.32026 0.32104 0.32114 0.32131 0.32147 Eigenvalues --- 0.32153 0.32182 0.32238 0.33349 0.34666 Eigenvalues --- 0.42414 0.46133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.63849742D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50440 -0.50440 Iteration 1 RMS(Cart)= 0.04880194 RMS(Int)= 0.00086475 Iteration 2 RMS(Cart)= 0.00139077 RMS(Int)= 0.00002996 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88775 0.00022 0.00056 -0.00077 -0.00020 2.88755 R2 2.06138 0.00035 0.00052 -0.00087 -0.00035 2.06103 R3 2.06436 0.00003 -0.00012 -0.00151 -0.00163 2.06273 R4 2.06650 -0.00082 -0.00071 -0.00378 -0.00449 2.06200 R5 2.89684 0.00028 0.00083 -0.00047 0.00036 2.89720 R6 2.07054 -0.00087 -0.00055 -0.00346 -0.00402 2.06652 R7 2.72426 -0.00026 0.00094 0.00190 0.00284 2.72711 R8 2.88663 0.00045 0.00008 0.00066 0.00074 2.88736 R9 2.06938 0.00005 -0.00011 -0.00130 -0.00141 2.06797 R10 2.07004 -0.00015 0.00071 -0.00228 -0.00158 2.06846 R11 2.06413 0.00010 0.00013 -0.00147 -0.00134 2.06280 R12 2.06697 0.00002 0.00014 -0.00151 -0.00137 2.06559 R13 2.06264 -0.00001 0.00028 -0.00179 -0.00151 2.06113 R14 2.70868 -0.00033 0.00230 0.00100 0.00330 2.71198 R15 2.87874 -0.00065 -0.00149 -0.00337 -0.00487 2.87388 R16 2.06346 0.00021 -0.00106 -0.00166 -0.00272 2.06074 R17 2.06929 -0.00044 0.00065 -0.00236 -0.00171 2.06757 R18 2.06401 0.00013 0.00018 -0.00149 -0.00131 2.06269 R19 2.06155 0.00004 0.00068 -0.00138 -0.00070 2.06085 R20 2.06708 -0.00003 -0.00002 -0.00167 -0.00169 2.06539 A1 1.92883 0.00054 -0.00004 0.00104 0.00100 1.92983 A2 1.91373 0.00017 0.00145 0.00040 0.00185 1.91558 A3 1.95650 -0.00007 -0.00067 0.00117 0.00050 1.95701 A4 1.88951 -0.00037 0.00008 -0.00102 -0.00094 1.88858 A5 1.89566 -0.00019 -0.00082 -0.00106 -0.00188 1.89378 A6 1.87772 -0.00012 -0.00000 -0.00066 -0.00066 1.87706 A7 1.95934 -0.00007 0.00206 0.00120 0.00322 1.96256 A8 1.88650 -0.00046 0.00200 -0.00246 -0.00052 1.88598 A9 1.96526 0.00143 -0.00496 0.00532 0.00037 1.96563 A10 1.87285 0.00076 0.00166 0.00830 0.00994 1.88279 A11 1.96830 -0.00093 -0.00163 -0.00292 -0.00454 1.96376 A12 1.80021 -0.00080 0.00139 -0.01017 -0.00875 1.79146 A13 1.98872 0.00017 -0.00052 -0.00004 -0.00058 1.98814 A14 1.92835 -0.00086 0.00027 -0.00925 -0.00899 1.91936 A15 1.86359 0.00053 0.00084 0.00523 0.00608 1.86967 A16 1.91890 0.00041 -0.00180 0.00125 -0.00058 1.91832 A17 1.91517 -0.00049 0.00040 -0.00040 -0.00001 1.91516 A18 1.84263 0.00024 0.00103 0.00367 0.00473 1.84735 A19 1.93515 0.00014 0.00023 0.00035 0.00057 1.93573 A20 1.93859 0.00010 0.00038 0.00066 0.00104 1.93963 A21 1.94267 -0.00006 -0.00050 -0.00044 -0.00094 1.94174 A22 1.88124 -0.00013 0.00003 -0.00060 -0.00057 1.88067 A23 1.88442 -0.00007 -0.00014 -0.00013 -0.00027 1.88414 A24 1.87926 -0.00000 0.00000 0.00013 0.00013 1.87939 A25 2.04081 0.00409 -0.00260 0.01701 0.01442 2.05522 A26 1.94915 0.00048 -0.01275 -0.00031 -0.01311 1.93604 A27 1.93230 0.00027 -0.00122 0.00168 0.00030 1.93260 A28 1.87391 -0.00097 0.00897 -0.00422 0.00483 1.87874 A29 1.92789 -0.00005 0.00026 -0.00195 -0.00182 1.92607 A30 1.91378 0.00007 0.00434 0.00265 0.00705 1.92083 A31 1.86401 0.00017 0.00153 0.00225 0.00376 1.86777 A32 1.92621 0.00014 -0.00085 0.00076 -0.00012 1.92609 A33 1.94901 -0.00019 -0.00434 -0.00366 -0.00801 1.94099 A34 1.91814 0.00017 0.00366 0.00187 0.00554 1.92368 A35 1.89228 -0.00004 -0.00080 -0.00071 -0.00155 1.89072 A36 1.88528 -0.00005 0.00079 0.00176 0.00253 1.88782 A37 1.89137 -0.00004 0.00172 0.00010 0.00185 1.89322 D1 -3.12684 -0.00016 0.00848 0.01122 0.01970 -3.10714 D2 -1.06464 0.00043 0.01298 0.02058 0.03356 -1.03109 D3 0.91233 -0.00004 0.01322 0.00967 0.02289 0.93522 D4 -1.04528 -0.00017 0.00947 0.01086 0.02033 -1.02495 D5 1.01691 0.00042 0.01397 0.02021 0.03419 1.05110 D6 2.99389 -0.00005 0.01421 0.00931 0.02352 3.01741 D7 1.03901 -0.00025 0.01001 0.01104 0.02106 1.06007 D8 3.10121 0.00034 0.01451 0.02040 0.03491 3.13612 D9 -1.20500 -0.00013 0.01475 0.00949 0.02425 -1.18076 D10 3.09643 -0.00055 0.00999 -0.02909 -0.01909 3.07734 D11 -1.01630 -0.00056 0.00741 -0.03480 -0.02736 -1.04366 D12 0.97914 -0.00041 0.00922 -0.03223 -0.02300 0.95614 D13 1.02618 -0.00042 0.00533 -0.03205 -0.02675 0.99943 D14 -3.08655 -0.00043 0.00275 -0.03776 -0.03502 -3.12157 D15 -1.09112 -0.00028 0.00455 -0.03519 -0.03067 -1.12178 D16 -0.94434 0.00057 0.00351 -0.02321 -0.01970 -0.96404 D17 1.22612 0.00057 0.00093 -0.02892 -0.02797 1.19815 D18 -3.06163 0.00072 0.00274 -0.02635 -0.02362 -3.08525 D19 1.01976 0.00089 -0.01834 0.05940 0.04107 1.06083 D20 -1.21957 0.00055 -0.01545 0.05566 0.04020 -1.17937 D21 3.04902 0.00055 -0.01747 0.05307 0.03559 3.08461 D22 -3.09721 -0.00038 -0.00212 -0.00629 -0.00841 -3.10562 D23 -1.00590 -0.00038 -0.00168 -0.00638 -0.00806 -1.01396 D24 1.08793 -0.00036 -0.00175 -0.00607 -0.00782 1.08011 D25 1.01046 0.00030 -0.00065 0.00501 0.00436 1.01482 D26 3.10177 0.00031 -0.00021 0.00492 0.00471 3.10648 D27 -1.08758 0.00033 -0.00029 0.00523 0.00495 -1.08264 D28 -1.00882 0.00006 -0.00110 0.00009 -0.00101 -1.00984 D29 1.08249 0.00006 -0.00066 -0.00000 -0.00066 1.08183 D30 -3.10687 0.00008 -0.00073 0.00031 -0.00042 -3.10729 D31 -1.92936 -0.00077 -0.07507 -0.00963 -0.08477 -2.01414 D32 0.22673 -0.00029 -0.08505 -0.01115 -0.09617 0.13056 D33 2.25538 -0.00051 -0.07876 -0.00999 -0.08871 2.16667 D34 -0.97018 0.00055 -0.01769 -0.00306 -0.02070 -0.99089 D35 1.13598 0.00047 -0.02223 -0.00588 -0.02805 1.10793 D36 -3.04766 0.00042 -0.02041 -0.00688 -0.02725 -3.07491 D37 -3.12877 -0.00010 -0.00696 -0.00358 -0.01058 -3.13935 D38 -1.02262 -0.00018 -0.01150 -0.00641 -0.01792 -1.04054 D39 1.07693 -0.00023 -0.00968 -0.00741 -0.01713 1.05981 D40 1.10472 -0.00032 -0.01158 -0.00678 -0.01839 1.08633 D41 -3.07231 -0.00040 -0.01612 -0.00960 -0.02573 -3.09804 D42 -0.97276 -0.00045 -0.01430 -0.01060 -0.02493 -0.99769 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.167952 0.001800 NO RMS Displacement 0.048832 0.001200 NO Predicted change in Energy=-1.900460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308107 0.207193 -0.078108 2 6 0 0.166602 0.035990 1.433690 3 6 0 1.507408 0.166397 2.165626 4 6 0 1.392408 0.089367 3.687271 5 1 0 2.367615 0.223706 4.158952 6 1 0 0.726285 0.865957 4.071947 7 1 0 0.995094 -0.875291 4.005413 8 1 0 2.205451 -0.595604 1.805576 9 1 0 1.940386 1.129087 1.876025 10 1 0 -0.495725 0.823650 1.803526 11 8 0 -0.543728 -1.168049 1.791913 12 6 0 0.020157 -2.423124 1.384009 13 6 0 -0.889941 -3.130782 0.392171 14 1 0 -1.882913 -3.272970 0.822550 15 1 0 -0.994224 -2.554868 -0.528025 16 1 0 -0.483376 -4.113800 0.141305 17 1 0 1.011525 -2.279057 0.953173 18 1 0 0.146924 -3.036846 2.280869 19 1 0 -0.666329 0.143588 -0.563854 20 1 0 0.736560 1.186304 -0.300023 21 1 0 0.963928 -0.546136 -0.517468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528027 0.000000 3 C 2.544470 1.533133 0.000000 4 C 3.920162 2.565946 1.527928 0.000000 5 H 4.711106 3.508098 2.171771 1.091585 0.000000 6 H 4.222771 2.821788 2.175683 1.093064 1.764660 7 H 4.280054 2.851419 2.175407 1.090705 1.764988 8 H 2.791534 2.166591 1.094324 2.161250 2.497187 9 H 2.707925 2.129983 1.094583 2.159146 2.492788 10 H 2.136987 1.093555 2.139074 2.766354 3.755886 11 O 2.472628 1.443123 2.475392 2.986989 4.001972 12 C 3.023122 2.463972 3.086820 3.674330 4.496285 13 C 3.577507 3.497069 4.445650 5.141611 6.004406 14 H 4.209903 3.939952 5.012721 5.499061 6.436250 15 H 3.086660 3.450853 4.573751 5.518760 6.402358 16 H 4.398360 4.394712 5.136262 5.810255 6.563810 17 H 2.782045 2.510824 2.774200 3.637279 4.287169 18 H 4.014291 3.187542 3.482091 3.647246 4.369195 19 H 1.090652 2.166918 3.489371 4.723707 5.613923 20 H 1.091548 2.157275 2.777381 4.187114 4.844522 21 H 1.091166 2.186691 2.828792 4.274025 4.942863 6 7 8 9 10 6 H 0.000000 7 H 1.763130 0.000000 8 H 3.075798 2.526356 0.000000 9 H 2.522965 3.073337 1.746363 0.000000 10 H 2.576981 3.155510 3.051334 2.456254 0.000000 11 O 3.308877 2.711691 2.808179 3.384484 1.992311 12 C 4.306005 3.196568 2.879767 4.067869 3.314161 13 C 5.668056 4.657909 4.243383 5.325322 4.217209 14 H 5.873433 4.915528 4.984913 5.924992 4.434963 15 H 5.985143 5.227851 4.418408 5.287997 4.135095 16 H 6.458422 5.254061 4.730465 6.030899 5.209755 17 H 4.438381 3.359613 2.232950 3.651011 3.552702 18 H 4.333069 2.892364 3.228483 4.553614 3.942623 19 H 4.894061 4.967559 3.795751 3.703941 2.469023 20 H 4.383703 4.780564 3.125122 2.487500 2.464744 21 H 4.807620 4.534950 2.634456 3.080366 3.064949 11 12 13 14 15 11 O 0.000000 12 C 1.435118 0.000000 13 C 2.435459 1.520789 0.000000 14 H 2.676523 2.158507 1.091530 0.000000 15 H 2.740132 2.168455 1.090556 1.769037 0.000000 16 H 3.377218 2.157834 1.092957 1.769123 1.771790 17 H 2.087256 1.090499 2.157715 3.063120 2.508595 18 H 2.051458 1.094112 2.156639 2.510516 3.069919 19 H 2.699085 3.294456 3.418404 3.882662 2.718541 20 H 3.399752 4.046871 4.664962 5.292158 4.128434 21 H 2.827197 2.833620 3.308272 4.163625 2.805258 16 17 18 19 20 16 H 0.000000 17 H 2.502028 0.000000 18 H 2.476861 1.756290 0.000000 19 H 4.319268 3.314480 4.343845 0.000000 20 H 5.456567 3.695245 4.984342 1.767756 0.000000 21 H 3.906008 2.273338 3.834295 1.770766 1.760775 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 -0.078894 1.944776 -0.105416 2 6 0 0.550723 0.656570 0.422764 3 6 0 1.664852 0.132240 -0.490633 4 6 0 2.378086 -1.105895 0.050552 5 1 0 3.183316 -1.415187 -0.618404 6 1 0 2.817005 -0.910243 1.032315 7 1 0 1.688711 -1.944383 0.157024 8 1 0 1.264377 -0.074416 -1.487858 9 1 0 2.384953 0.946297 -0.620543 10 1 0 0.991159 0.870634 1.400545 11 8 0 -0.431118 -0.354505 0.733114 12 6 0 -1.265235 -0.826340 -0.335149 13 6 0 -2.721750 -0.466347 -0.086616 14 1 0 -3.054094 -0.868767 0.872051 15 1 0 -2.864126 0.614786 -0.072658 16 1 0 -3.354472 -0.888884 -0.871269 17 1 0 -0.932574 -0.422357 -1.291873 18 1 0 -1.151371 -1.913151 -0.389534 19 1 0 -0.841861 2.308952 0.583626 20 1 0 0.687096 2.716056 -0.204737 21 1 0 -0.535868 1.806669 -1.086611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7530421 1.6610791 1.3074617 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 336.0065955644 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.62D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.003365 0.000145 0.009404 Ang= 1.14 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. Inv3: Mode=1 IEnd= 6544587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1272 402. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1329 739. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -312.391284284 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643456 0.000118061 0.000853726 2 6 0.001203777 -0.002145086 0.000315839 3 6 -0.000348423 0.000695655 -0.000144682 4 6 -0.000133930 0.000129431 -0.000263424 5 1 0.000491232 0.000060002 0.000279016 6 1 -0.000255157 0.000369271 0.000115859 7 1 -0.000186772 -0.000492887 0.000181775 8 1 0.000000203 -0.000482188 -0.000382858 9 1 0.000270184 0.000190307 0.000179559 10 1 -0.000406958 -0.000067753 0.000535789 11 8 -0.000141495 -0.000108167 -0.000705841 12 6 -0.000443204 0.002020664 -0.000585252 13 6 0.000047440 -0.000079982 0.000974520 14 1 -0.000595308 -0.000234231 0.000048972 15 1 0.000022265 0.000195185 -0.000582167 16 1 0.000136934 -0.000396064 -0.000109159 17 1 0.001022207 -0.000121582 -0.000521025 18 1 -0.000273999 0.000371251 0.000621667 19 1 -0.000489347 -0.000000606 -0.000394362 20 1 0.000159748 0.000584772 -0.000184974 21 1 0.000564059 -0.000606054 -0.000232977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145086 RMS 0.000569289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517429 RMS 0.000384134 Search for a local minimum. Step number 8 out of a maximum of 109 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 6 7 8 DE= -2.28D-04 DEPred=-1.90D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.5732D+00 6.5154D-01 Trust test= 1.20D+00 RLast= 2.17D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00250 0.00293 0.00299 0.00478 Eigenvalues --- 0.01802 0.03342 0.04252 0.04741 0.05039 Eigenvalues --- 0.05344 0.05442 0.05474 0.05501 0.05602 Eigenvalues --- 0.05617 0.05987 0.06865 0.07597 0.08463 Eigenvalues --- 0.11673 0.12324 0.13945 0.15706 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16056 Eigenvalues --- 0.16171 0.16320 0.19513 0.20919 0.21933 Eigenvalues --- 0.22769 0.27674 0.28724 0.28809 0.29026 Eigenvalues --- 0.30204 0.31776 0.31880 0.31984 0.31999 Eigenvalues --- 0.32090 0.32112 0.32122 0.32137 0.32151 Eigenvalues --- 0.32179 0.32235 0.32749 0.33112 0.37633 Eigenvalues --- 0.42410 0.48360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.78764937D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64045 -0.20230 -0.43815 Iteration 1 RMS(Cart)= 0.07141296 RMS(Int)= 0.00253618 Iteration 2 RMS(Cart)= 0.00368534 RMS(Int)= 0.00004823 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00004803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88755 -0.00007 0.00036 -0.00072 -0.00036 2.88719 R2 2.06103 0.00061 0.00023 0.00195 0.00218 2.06321 R3 2.06273 0.00063 -0.00115 0.00275 0.00161 2.06433 R4 2.06200 0.00085 -0.00350 0.00528 0.00178 2.06378 R5 2.89720 -0.00013 0.00096 -0.00115 -0.00019 2.89701 R6 2.06652 0.00038 -0.00305 0.00345 0.00040 2.06692 R7 2.72711 -0.00148 0.00264 -0.00516 -0.00253 2.72458 R8 2.88736 0.00032 0.00054 0.00083 0.00138 2.88874 R9 2.06797 0.00046 -0.00100 0.00218 0.00118 2.06916 R10 2.06846 0.00023 -0.00040 0.00111 0.00072 2.06918 R11 2.06280 0.00056 -0.00074 0.00236 0.00162 2.06441 R12 2.06559 0.00046 -0.00076 0.00204 0.00129 2.06688 R13 2.06113 0.00056 -0.00073 0.00231 0.00158 2.06271 R14 2.71198 -0.00152 0.00411 -0.00505 -0.00094 2.71104 R15 2.87388 0.00026 -0.00441 0.00180 -0.00261 2.87127 R16 2.06074 0.00112 -0.00266 0.00401 0.00134 2.06209 R17 2.06757 0.00027 -0.00053 0.00241 0.00187 2.06945 R18 2.06269 0.00059 -0.00069 0.00224 0.00156 2.06425 R19 2.06085 0.00059 0.00015 0.00296 0.00311 2.06396 R20 2.06539 0.00043 -0.00110 0.00205 0.00095 2.06634 A1 1.92983 0.00022 0.00061 0.00020 0.00080 1.93063 A2 1.91558 0.00007 0.00245 -0.00002 0.00242 1.91800 A3 1.95701 -0.00021 -0.00026 -0.00046 -0.00072 1.95629 A4 1.88858 -0.00013 -0.00053 -0.00047 -0.00100 1.88758 A5 1.89378 0.00000 -0.00191 0.00039 -0.00152 1.89225 A6 1.87706 0.00005 -0.00043 0.00036 -0.00006 1.87700 A7 1.96256 0.00014 0.00385 0.00052 0.00432 1.96688 A8 1.88598 0.00012 0.00141 0.00063 0.00194 1.88792 A9 1.96563 -0.00016 -0.00407 -0.00340 -0.00747 1.95816 A10 1.88279 -0.00010 0.00781 -0.00428 0.00349 1.88628 A11 1.96376 0.00021 -0.00432 0.00433 0.00003 1.96380 A12 1.79146 -0.00026 -0.00439 0.00206 -0.00231 1.78915 A13 1.98814 -0.00014 -0.00082 -0.00117 -0.00202 1.98612 A14 1.91936 -0.00033 -0.00552 -0.00091 -0.00645 1.91291 A15 1.86967 0.00037 0.00462 0.00203 0.00666 1.87633 A16 1.91832 0.00032 -0.00194 0.00244 0.00045 1.91876 A17 1.91516 -0.00022 0.00034 -0.00168 -0.00135 1.91382 A18 1.84735 0.00002 0.00392 -0.00072 0.00324 1.85059 A19 1.93573 0.00006 0.00056 -0.00001 0.00056 1.93628 A20 1.93963 -0.00009 0.00100 -0.00102 -0.00002 1.93961 A21 1.94174 0.00004 -0.00104 0.00085 -0.00019 1.94155 A22 1.88067 -0.00000 -0.00034 -0.00006 -0.00040 1.88027 A23 1.88414 -0.00004 -0.00030 0.00001 -0.00029 1.88385 A24 1.87939 0.00003 0.00009 0.00022 0.00031 1.87971 A25 2.05522 -0.00056 0.00698 -0.01101 -0.00403 2.05119 A26 1.93604 0.00075 -0.01947 0.00269 -0.01685 1.91919 A27 1.93260 0.00013 -0.00087 0.00522 0.00408 1.93668 A28 1.87874 -0.00088 0.01089 -0.00611 0.00489 1.88363 A29 1.92607 -0.00007 -0.00094 0.00186 0.00073 1.92680 A30 1.92083 -0.00011 0.00828 -0.00266 0.00571 1.92654 A31 1.86777 0.00013 0.00374 -0.00142 0.00227 1.87004 A32 1.92609 0.00037 -0.00082 0.00288 0.00201 1.92810 A33 1.94099 0.00004 -0.00890 0.00123 -0.00768 1.93331 A34 1.92368 -0.00007 0.00672 -0.00143 0.00530 1.92898 A35 1.89072 -0.00011 -0.00169 0.00066 -0.00109 1.88963 A36 1.88782 -0.00016 0.00230 -0.00167 0.00060 1.88842 A37 1.89322 -0.00008 0.00268 -0.00179 0.00093 1.89416 D1 -3.10714 0.00005 0.01998 -0.01267 0.00730 -3.09984 D2 -1.03109 0.00009 0.03277 -0.01724 0.01553 -1.01556 D3 0.93522 -0.00023 0.02614 -0.01619 0.00996 0.94518 D4 -1.02495 0.00007 0.02124 -0.01314 0.00810 -1.01685 D5 1.05110 0.00011 0.03403 -0.01771 0.01633 1.06743 D6 3.01741 -0.00021 0.02740 -0.01666 0.01075 3.02816 D7 1.06007 0.00004 0.02218 -0.01300 0.00918 1.06924 D8 3.13612 0.00008 0.03497 -0.01757 0.01740 -3.12966 D9 -1.18076 -0.00024 0.02834 -0.01652 0.01183 -1.16893 D10 3.07734 -0.00006 -0.00355 -0.01043 -0.01397 3.06338 D11 -1.04366 -0.00000 -0.01108 -0.00879 -0.01983 -1.06349 D12 0.95614 0.00005 -0.00672 -0.00900 -0.01571 0.94043 D13 0.99943 -0.00023 -0.01251 -0.00873 -0.02128 0.97815 D14 -3.12157 -0.00017 -0.02004 -0.00709 -0.02714 3.13447 D15 -1.12178 -0.00012 -0.01568 -0.00730 -0.02302 -1.14480 D16 -0.96404 0.00003 -0.00957 -0.01097 -0.02055 -0.98459 D17 1.19815 0.00009 -0.01711 -0.00933 -0.02641 1.17174 D18 -3.08525 0.00014 -0.01275 -0.00953 -0.02229 -3.10753 D19 1.06083 0.00032 0.01037 0.01283 0.02321 1.08404 D20 -1.17937 0.00008 0.01233 0.01130 0.02361 -1.15576 D21 3.08461 0.00025 0.00762 0.01320 0.02082 3.10544 D22 -3.10562 -0.00016 -0.00722 -0.00151 -0.00873 -3.11435 D23 -1.01396 -0.00019 -0.00662 -0.00225 -0.00887 -1.02283 D24 1.08011 -0.00018 -0.00653 -0.00208 -0.00861 1.07150 D25 1.01482 0.00013 0.00223 -0.00134 0.00089 1.01570 D26 3.10648 0.00011 0.00283 -0.00209 0.00074 3.10722 D27 -1.08264 0.00011 0.00292 -0.00192 0.00100 -1.08163 D28 -1.00984 0.00005 -0.00160 -0.00090 -0.00251 -1.01234 D29 1.08183 0.00003 -0.00100 -0.00165 -0.00265 1.07918 D30 -3.10729 0.00003 -0.00091 -0.00148 -0.00239 -3.10968 D31 -2.01414 -0.00072 -0.11951 -0.01631 -0.13592 -2.15005 D32 0.13056 -0.00019 -0.13547 -0.00839 -0.14383 -0.01327 D33 2.16667 -0.00048 -0.12523 -0.01080 -0.13596 2.03071 D34 -0.99089 0.00042 -0.02863 0.01568 -0.01287 -1.00376 D35 1.10793 0.00055 -0.03728 0.01923 -0.01793 1.09000 D36 -3.07491 0.00043 -0.03518 0.01684 -0.01828 -3.09319 D37 -3.13935 -0.00022 -0.01282 0.00586 -0.00702 3.13681 D38 -1.04054 -0.00009 -0.02147 0.00941 -0.01208 -1.05262 D39 1.05981 -0.00021 -0.01938 0.00702 -0.01243 1.04738 D40 1.08633 -0.00027 -0.02184 0.00809 -0.01379 1.07255 D41 -3.09804 -0.00014 -0.03049 0.01164 -0.01885 -3.11689 D42 -0.99769 -0.00026 -0.02839 0.00925 -0.01920 -1.01689 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.275715 0.001800 NO RMS Displacement 0.072008 0.001200 NO Predicted change in Energy=-1.418521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344849 0.245772 -0.089457 2 6 0 0.179291 0.049371 1.416629 3 6 0 1.506039 0.159231 2.176800 4 6 0 1.355477 0.074778 3.695677 5 1 0 2.323003 0.185539 4.190701 6 1 0 0.697018 0.863302 4.071094 7 1 0 0.930867 -0.884175 3.998296 8 1 0 2.195496 -0.615818 1.826280 9 1 0 1.963275 1.116225 1.904693 10 1 0 -0.491521 0.828209 1.790453 11 8 0 -0.539509 -1.159906 1.732419 12 6 0 0.048481 -2.405012 1.329778 13 6 0 -0.918818 -3.173416 0.445194 14 1 0 -1.862529 -3.343263 0.968452 15 1 0 -1.130543 -2.617957 -0.471070 16 1 0 -0.499473 -4.145877 0.172935 17 1 0 0.992421 -2.240247 0.807698 18 1 0 0.275813 -2.978565 2.234548 19 1 0 -0.623728 0.202932 -0.591513 20 1 0 0.789258 1.223286 -0.290210 21 1 0 0.997048 -0.509694 -0.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527835 0.000000 3 C 2.547896 1.533033 0.000000 4 C 3.921460 2.564784 1.528656 0.000000 5 H 4.715557 3.508493 2.173459 1.092440 0.000000 6 H 4.220847 2.824307 2.176828 1.093744 1.765643 7 H 4.281346 2.846293 2.176550 1.091541 1.766168 8 H 2.799514 2.162261 1.094950 2.162683 2.499784 9 H 2.711757 2.135177 1.094962 2.159086 2.494276 10 H 2.138413 1.093765 2.141738 2.758431 3.754433 11 O 2.465208 1.441786 2.474240 2.994962 4.005914 12 C 3.021377 2.459401 3.068756 3.668116 4.479876 13 C 3.684230 3.540606 4.470451 5.127262 5.985049 14 H 4.344291 3.984954 5.007477 5.429210 6.352482 15 H 3.243972 3.520471 4.655701 5.549135 6.443499 16 H 4.479767 4.428047 5.154756 5.802109 6.547517 17 H 2.721126 2.504861 2.809935 3.719082 4.370309 18 H 3.975187 3.137946 3.370839 3.552952 4.246066 19 H 1.091804 2.168192 3.493046 4.723735 5.617215 20 H 1.092398 2.159499 2.780670 4.186523 4.848491 21 H 1.092106 2.186728 2.837036 4.283758 4.955150 6 7 8 9 10 6 H 0.000000 7 H 1.764557 0.000000 8 H 3.077729 2.527638 0.000000 9 H 2.522036 3.074189 1.749299 0.000000 10 H 2.572000 3.135286 3.050665 2.474273 0.000000 11 O 3.330431 2.715185 2.790177 3.387385 1.989541 12 C 4.314776 3.195707 2.838557 4.049206 3.310218 13 C 5.661552 4.613729 4.260007 5.370067 4.243266 14 H 5.820040 4.798972 4.964111 5.949820 4.467273 15 H 6.007528 5.218299 4.510977 5.400007 4.171198 16 H 6.459033 5.226658 4.738958 6.062493 5.230483 17 H 4.513206 3.467367 2.263552 3.662220 3.547296 18 H 4.279048 2.815381 3.071553 4.441129 3.908650 19 H 4.890845 4.966379 3.803170 3.709142 2.466214 20 H 4.377108 4.780453 3.136772 2.491461 2.475003 21 H 4.813679 4.547083 2.648220 3.085264 3.066528 11 12 13 14 15 11 O 0.000000 12 C 1.434622 0.000000 13 C 2.419720 1.519408 0.000000 14 H 2.664785 2.159359 1.092354 0.000000 15 H 2.707508 2.162983 1.092200 1.770338 0.000000 16 H 3.368919 2.160821 1.093460 1.770581 1.774128 17 H 2.090228 1.091210 2.157557 3.064838 2.506968 18 H 2.055335 1.095103 2.160301 2.511676 3.070545 19 H 2.695382 3.308262 3.544230 4.067385 2.868585 20 H 3.396506 4.041987 4.773817 5.428588 4.298080 21 H 2.813407 2.821599 3.423820 4.296537 2.995870 16 17 18 19 20 16 H 0.000000 17 H 2.502019 0.000000 18 H 2.492777 1.759131 0.000000 19 H 4.417234 3.246359 4.349450 0.000000 20 H 5.541050 3.639057 4.928851 1.768738 0.000000 21 H 3.994940 2.189046 3.778100 1.771494 1.762178 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 -0.006217 1.970849 -0.108708 2 6 0 0.570921 0.658220 0.418735 3 6 0 1.668785 0.088555 -0.487004 4 6 0 2.339167 -1.166773 0.071143 5 1 0 3.130274 -1.516455 -0.596163 6 1 0 2.789781 -0.971746 1.048480 7 1 0 1.619490 -1.978285 0.193518 8 1 0 1.255331 -0.118848 -1.479453 9 1 0 2.418380 0.873836 -0.629780 10 1 0 1.008050 0.848941 1.403044 11 8 0 -0.456881 -0.308396 0.715425 12 6 0 -1.278991 -0.756739 -0.371434 13 6 0 -2.742388 -0.495774 -0.056840 14 1 0 -3.027591 -0.992168 0.873477 15 1 0 -2.929685 0.574440 0.054790 16 1 0 -3.380841 -0.878555 -0.857784 17 1 0 -0.996669 -0.264366 -1.303422 18 1 0 -1.103319 -1.829152 -0.506795 19 1 0 -0.753283 2.367302 0.581766 20 1 0 0.789577 2.712133 -0.211399 21 1 0 -0.472108 1.850060 -1.089040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7033506 1.6608703 1.3008443 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 335.7732427928 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.60D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000830 0.000297 0.009085 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. Inv3: Mode=1 IEnd= 6768012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1113 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1457 228. Error on total polarization charges = 0.01453 SCF Done: E(RB3LYP) = -312.391466896 A.U. after 10 cycles NFock= 10 Conv=0.92D-09 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283022 0.000585281 0.000005221 2 6 0.000616052 -0.001443343 0.000382352 3 6 -0.000280922 0.000332072 -0.000058468 4 6 -0.000039438 -0.000077143 -0.000006210 5 1 0.000011884 -0.000014821 0.000012682 6 1 0.000001301 0.000038484 -0.000085562 7 1 -0.000012694 -0.000018227 0.000043198 8 1 0.000142241 0.000076035 -0.000110576 9 1 -0.000034284 -0.000144417 -0.000029491 10 1 0.000050551 0.000294818 0.000334694 11 8 0.000220724 -0.000008157 -0.000863194 12 6 -0.000836389 0.001323753 0.000622995 13 6 -0.000185287 -0.000247482 0.000041124 14 1 -0.000060752 -0.000146132 -0.000095669 15 1 0.000109264 -0.000410580 -0.000000701 16 1 0.000051696 -0.000003067 0.000130854 17 1 0.000190295 -0.000146720 -0.000351173 18 1 0.000053667 -0.000092654 0.000023239 19 1 0.000047287 -0.000103603 0.000129088 20 1 -0.000008327 0.000105750 -0.000031104 21 1 0.000246154 0.000100153 -0.000093298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443343 RMS 0.000351550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532282 RMS 0.000313514 Search for a local minimum. Step number 9 out of a maximum of 109 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 7 8 9 DE= -1.83D-04 DEPred=-1.42D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.5732D+00 7.8108D-01 Trust test= 1.29D+00 RLast= 2.60D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00036 0.00252 0.00293 0.00298 0.00463 Eigenvalues --- 0.01844 0.03393 0.04364 0.04787 0.05061 Eigenvalues --- 0.05347 0.05442 0.05473 0.05542 0.05587 Eigenvalues --- 0.05624 0.06196 0.07160 0.07615 0.08452 Eigenvalues --- 0.11644 0.12795 0.13993 0.15743 0.15983 Eigenvalues --- 0.16000 0.16002 0.16005 0.16025 0.16048 Eigenvalues --- 0.16260 0.16816 0.19693 0.20869 0.21944 Eigenvalues --- 0.23792 0.27212 0.28613 0.28813 0.29035 Eigenvalues --- 0.29997 0.31741 0.31881 0.31987 0.32008 Eigenvalues --- 0.32108 0.32119 0.32132 0.32146 0.32152 Eigenvalues --- 0.32182 0.32245 0.32633 0.33768 0.40730 Eigenvalues --- 0.42601 0.59411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-5.71723034D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63848 1.24413 -0.38558 -0.49704 Iteration 1 RMS(Cart)= 0.05885180 RMS(Int)= 0.00151346 Iteration 2 RMS(Cart)= 0.00226704 RMS(Int)= 0.00008754 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00008751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88719 0.00008 0.00051 -0.00049 0.00002 2.88721 R2 2.06321 -0.00010 -0.00058 0.00139 0.00081 2.06402 R3 2.06433 0.00010 -0.00214 0.00250 0.00036 2.06470 R4 2.06378 0.00012 -0.00531 0.00524 -0.00007 2.06371 R5 2.89701 -0.00029 0.00121 -0.00155 -0.00034 2.89667 R6 2.06692 0.00029 -0.00423 0.00378 -0.00045 2.06646 R7 2.72458 -0.00011 0.00435 -0.00511 -0.00077 2.72382 R8 2.88874 -0.00002 0.00024 0.00049 0.00073 2.88947 R9 2.06916 0.00007 -0.00178 0.00205 0.00027 2.06942 R10 2.06918 -0.00013 -0.00095 0.00085 -0.00010 2.06908 R11 2.06441 0.00001 -0.00163 0.00203 0.00040 2.06481 R12 2.06688 0.00000 -0.00154 0.00178 0.00023 2.06711 R13 2.06271 0.00003 -0.00163 0.00204 0.00041 2.06312 R14 2.71104 -0.00062 0.00551 -0.00545 0.00007 2.71111 R15 2.87127 0.00042 -0.00482 0.00246 -0.00236 2.86890 R16 2.06209 0.00031 -0.00393 0.00393 -0.00000 2.06209 R17 2.06945 0.00008 -0.00155 0.00237 0.00082 2.07026 R18 2.06425 0.00003 -0.00155 0.00194 0.00039 2.06464 R19 2.06396 -0.00023 -0.00107 0.00240 0.00133 2.06529 R20 2.06634 -0.00001 -0.00185 0.00178 -0.00007 2.06627 A1 1.93063 -0.00016 0.00055 -0.00067 -0.00012 1.93051 A2 1.91800 -0.00000 0.00219 -0.00014 0.00204 1.92004 A3 1.95629 0.00016 0.00005 0.00005 0.00010 1.95639 A4 1.88758 0.00006 -0.00039 -0.00005 -0.00044 1.88713 A5 1.89225 0.00005 -0.00192 0.00057 -0.00135 1.89091 A6 1.87700 -0.00011 -0.00056 0.00027 -0.00029 1.87670 A7 1.96688 -0.00024 0.00331 0.00014 0.00336 1.97024 A8 1.88792 -0.00011 0.00081 -0.00006 0.00057 1.88849 A9 1.95816 0.00059 -0.00186 -0.00212 -0.00397 1.95419 A10 1.88628 -0.00002 0.00915 -0.00578 0.00329 1.88957 A11 1.96380 -0.00001 -0.00562 0.00478 -0.00080 1.96300 A12 1.78915 -0.00023 -0.00551 0.00283 -0.00265 1.78650 A13 1.98612 -0.00017 -0.00029 -0.00115 -0.00150 1.98463 A14 1.91291 0.00007 -0.00534 0.00075 -0.00463 1.90828 A15 1.87633 0.00002 0.00378 0.00065 0.00446 1.88078 A16 1.91876 0.00009 -0.00245 0.00246 -0.00009 1.91868 A17 1.91382 0.00008 0.00087 -0.00113 -0.00027 1.91354 A18 1.85059 -0.00009 0.00402 -0.00168 0.00239 1.85298 A19 1.93628 0.00003 0.00053 0.00002 0.00055 1.93683 A20 1.93961 -0.00015 0.00130 -0.00148 -0.00018 1.93943 A21 1.94155 0.00008 -0.00126 0.00109 -0.00017 1.94138 A22 1.88027 0.00005 -0.00033 0.00009 -0.00024 1.88002 A23 1.88385 -0.00003 -0.00028 0.00006 -0.00021 1.88364 A24 1.87971 0.00003 0.00001 0.00023 0.00024 1.87995 A25 2.05119 0.00133 0.01163 -0.01114 0.00049 2.05168 A26 1.91919 0.00153 -0.01804 0.00554 -0.01263 1.90656 A27 1.93668 -0.00026 -0.00242 0.00458 0.00167 1.93835 A28 1.88363 -0.00052 0.01133 -0.00516 0.00638 1.89001 A29 1.92680 -0.00034 -0.00161 0.00055 -0.00141 1.92538 A30 1.92654 -0.00068 0.00843 -0.00396 0.00464 1.93119 A31 1.87004 0.00021 0.00401 -0.00193 0.00197 1.87201 A32 1.92810 0.00025 -0.00167 0.00331 0.00155 1.92965 A33 1.93331 0.00036 -0.00857 0.00258 -0.00601 1.92730 A34 1.92898 -0.00032 0.00658 -0.00299 0.00359 1.93257 A35 1.88963 -0.00013 -0.00177 0.00122 -0.00065 1.88898 A36 1.88842 -0.00007 0.00279 -0.00211 0.00062 1.88903 A37 1.89416 -0.00011 0.00299 -0.00212 0.00095 1.89511 D1 -3.09984 0.00012 0.02310 -0.01455 0.00854 -3.09130 D2 -1.01556 -0.00013 0.03680 -0.02170 0.01510 -1.00046 D3 0.94518 -0.00016 0.02963 -0.01945 0.01019 0.95536 D4 -1.01685 0.00010 0.02434 -0.01512 0.00921 -1.00764 D5 1.06743 -0.00015 0.03804 -0.02227 0.01577 1.08319 D6 3.02816 -0.00018 0.03087 -0.02002 0.01086 3.03902 D7 1.06924 0.00007 0.02513 -0.01484 0.01028 1.07952 D8 -3.12966 -0.00018 0.03883 -0.02200 0.01683 -3.11283 D9 -1.16893 -0.00022 0.03166 -0.01974 0.01192 -1.15700 D10 3.06338 -0.00030 -0.00195 -0.00610 -0.00803 3.05535 D11 -1.06349 -0.00025 -0.00967 -0.00314 -0.01273 -1.07621 D12 0.94043 -0.00031 -0.00554 -0.00439 -0.00989 0.93053 D13 0.97815 -0.00000 -0.01067 -0.00227 -0.01301 0.96513 D14 3.13447 0.00005 -0.01839 0.00070 -0.01771 3.11676 D15 -1.14480 -0.00001 -0.01426 -0.00055 -0.01488 -1.15968 D16 -0.98459 0.00030 -0.00651 -0.00481 -0.01132 -0.99591 D17 1.17174 0.00035 -0.01423 -0.00184 -0.01602 1.15571 D18 -3.10753 0.00029 -0.01009 -0.00309 -0.01319 -3.12073 D19 1.08404 0.00047 0.00979 0.02062 0.03042 1.11446 D20 -1.15576 0.00031 0.01172 0.01817 0.02986 -1.12590 D21 3.10544 0.00048 0.00667 0.02119 0.02787 3.13330 D22 -3.11435 0.00004 -0.00635 -0.00044 -0.00679 -3.12114 D23 -1.02283 0.00001 -0.00556 -0.00130 -0.00685 -1.02968 D24 1.07150 0.00000 -0.00552 -0.00126 -0.00678 1.06473 D25 1.01570 -0.00000 0.00289 -0.00247 0.00041 1.01611 D26 3.10722 -0.00003 0.00368 -0.00333 0.00035 3.10757 D27 -1.08163 -0.00004 0.00372 -0.00330 0.00042 -1.08121 D28 -1.01234 0.00000 -0.00107 -0.00120 -0.00227 -1.01462 D29 1.07918 -0.00002 -0.00028 -0.00206 -0.00234 1.07684 D30 -3.10968 -0.00003 -0.00023 -0.00203 -0.00226 -3.11194 D31 -2.15005 -0.00075 -0.09966 -0.01180 -0.11165 -2.26170 D32 -0.01327 -0.00031 -0.11669 -0.00423 -0.12088 -0.13415 D33 2.03071 -0.00051 -0.10675 -0.00709 -0.11370 1.91700 D34 -1.00376 0.00013 -0.03106 0.01908 -0.01183 -1.01559 D35 1.09000 0.00037 -0.04018 0.02444 -0.01554 1.07446 D36 -3.09319 0.00026 -0.03756 0.02150 -0.01593 -3.10913 D37 3.13681 -0.00035 -0.01366 0.00920 -0.00457 3.13225 D38 -1.05262 -0.00011 -0.02278 0.01456 -0.00827 -1.06089 D39 1.04738 -0.00022 -0.02016 0.01163 -0.00867 1.03871 D40 1.07255 0.00003 -0.02266 0.01371 -0.00902 1.06353 D41 -3.11689 0.00027 -0.03178 0.01907 -0.01272 -3.12961 D42 -1.01689 0.00016 -0.02916 0.01614 -0.01312 -1.03001 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.224609 0.001800 NO RMS Displacement 0.059160 0.001200 NO Predicted change in Energy=-1.449637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374079 0.287132 -0.101885 2 6 0 0.188169 0.064701 1.398207 3 6 0 1.502950 0.152493 2.181331 4 6 0 1.324004 0.051949 3.696532 5 1 0 2.284208 0.140236 4.210440 6 1 0 0.672169 0.847010 4.070078 7 1 0 0.878084 -0.903581 3.979467 8 1 0 2.185282 -0.630124 1.833249 9 1 0 1.978707 1.105928 1.929452 10 1 0 -0.488308 0.836035 1.776653 11 8 0 -0.539471 -1.147805 1.677400 12 6 0 0.067081 -2.389461 1.291877 13 6 0 -0.933529 -3.209609 0.497561 14 1 0 -1.835184 -3.391014 1.087309 15 1 0 -1.222040 -2.680591 -0.414218 16 1 0 -0.506627 -4.176909 0.218886 17 1 0 0.969611 -2.218725 0.702788 18 1 0 0.368089 -2.921869 2.200798 19 1 0 -0.589482 0.267332 -0.615821 20 1 0 0.834924 1.261432 -0.281093 21 1 0 1.019498 -0.469847 -0.552472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527846 0.000000 3 C 2.550599 1.532854 0.000000 4 C 3.922454 2.563705 1.529041 0.000000 5 H 4.718720 3.508239 2.174350 1.092651 0.000000 6 H 4.219905 2.825802 2.177136 1.093868 1.765757 7 H 4.281267 2.841910 2.176935 1.091757 1.766377 8 H 2.804739 2.158820 1.095092 2.163064 2.500856 9 H 2.715068 2.138318 1.094909 2.159185 2.495756 10 H 2.138670 1.093525 2.143852 2.754124 3.754237 11 O 2.461599 1.441381 2.473096 2.998140 4.006059 12 C 3.033311 2.459448 3.051947 3.650028 4.453429 13 C 3.781054 3.576377 4.480540 5.095844 5.946492 14 H 4.452390 4.016538 4.989635 5.351869 6.260436 15 H 3.384158 3.579134 4.710500 5.554041 6.452775 16 H 4.561382 4.456995 5.160748 5.773082 6.508380 17 H 2.698421 2.511632 2.844858 3.774130 4.426792 18 H 3.949693 3.097762 3.277193 3.463320 4.133601 19 H 1.092232 2.168435 3.495071 4.722733 5.618455 20 H 1.092591 2.161135 2.782002 4.186114 4.850915 21 H 1.092068 2.186779 2.845121 4.291740 4.965584 6 7 8 9 10 6 H 0.000000 7 H 1.764987 0.000000 8 H 3.078123 2.527805 0.000000 9 H 2.521182 3.074420 1.750943 0.000000 10 H 2.570336 3.121806 3.049739 2.486434 0.000000 11 O 3.342494 2.714520 2.777870 3.388814 1.986979 12 C 4.308048 3.176272 2.806266 4.034670 3.308669 13 C 5.638910 4.552293 4.262017 5.399564 4.266325 14 H 5.757132 4.681209 4.933871 5.956295 4.489678 15 H 6.011731 5.183893 4.567862 5.484095 4.207723 16 H 6.439023 5.174367 4.736268 6.083691 5.249437 17 H 4.563535 3.531941 2.297706 3.684603 3.551095 18 H 4.217952 2.738110 2.947776 4.346363 3.877520 19 H 4.887273 4.964016 3.808240 3.711772 2.461217 20 H 4.373892 4.779279 3.141957 2.493779 2.483189 21 H 4.818996 4.554843 2.660151 3.092426 3.066534 11 12 13 14 15 11 O 0.000000 12 C 1.434659 0.000000 13 C 2.407974 1.518157 0.000000 14 H 2.656890 2.159529 1.092562 0.000000 15 H 2.681454 2.158090 1.092904 1.770658 0.000000 16 H 3.362115 2.162273 1.093424 1.771116 1.775276 17 H 2.091427 1.091209 2.155437 3.064146 2.502869 18 H 2.060320 1.095537 2.162874 2.512840 3.070022 19 H 2.695176 3.336007 3.667030 4.223259 3.021758 20 H 3.395449 4.048807 4.870722 5.535996 4.448411 21 H 2.803987 2.827303 3.524653 4.401285 3.151348 16 17 18 19 20 16 H 0.000000 17 H 2.499585 0.000000 18 H 2.503644 1.760760 0.000000 19 H 4.522708 3.217139 4.361341 0.000000 20 H 5.623637 3.619068 4.886484 1.768957 0.000000 21 H 4.082446 2.153309 3.743961 1.770951 1.762113 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 0.069667 1.997451 -0.111890 2 6 0 0.591330 0.661827 0.415642 3 6 0 1.667895 0.044896 -0.484382 4 6 0 2.288503 -1.231090 0.085416 5 1 0 3.062447 -1.620583 -0.580311 6 1 0 2.750327 -1.043966 1.059199 7 1 0 1.536382 -2.011114 0.218875 8 1 0 1.242295 -0.156274 -1.473130 9 1 0 2.448305 0.797794 -0.635813 10 1 0 1.027072 0.831682 1.404114 11 8 0 -0.479273 -0.259004 0.704532 12 6 0 -1.290602 -0.699059 -0.393804 13 6 0 -2.755204 -0.514756 -0.039154 14 1 0 -3.003541 -1.071798 0.867336 15 1 0 -2.974934 0.541167 0.137435 16 1 0 -3.397395 -0.873745 -0.848038 17 1 0 -1.049219 -0.148877 -1.304722 18 1 0 -1.068966 -1.755036 -0.583516 19 1 0 -0.656428 2.427528 0.581501 20 1 0 0.895434 2.704508 -0.221130 21 1 0 -0.407138 1.895126 -1.089029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6349463 1.6689369 1.2971884 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 335.6047365814 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.60D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999950 0.000219 0.000351 0.009986 Ang= 1.15 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. Inv3: Mode=1 IEnd= 6750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1408 983. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1266 487. Error on total polarization charges = 0.01451 SCF Done: E(RB3LYP) = -312.391640040 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197512 0.000732517 -0.000219348 2 6 0.000424616 -0.001483654 0.000483981 3 6 -0.000396059 0.000026563 0.000001716 4 6 0.000008807 -0.000130966 -0.000005773 5 1 -0.000089838 -0.000023213 -0.000085439 6 1 0.000040006 -0.000048030 -0.000130618 7 1 0.000022173 0.000120760 0.000073581 8 1 0.000388765 0.000364039 -0.000022792 9 1 -0.000135897 -0.000205246 -0.000176036 10 1 0.000295872 0.000741590 0.000351816 11 8 0.000194006 -0.000219045 -0.001083185 12 6 -0.001103967 0.001603396 0.000999523 13 6 -0.000517825 -0.000345197 -0.000343218 14 1 0.000066452 -0.000155691 -0.000117881 15 1 0.000189052 -0.000781236 0.000200458 16 1 0.000091999 0.000090815 0.000259487 17 1 0.000100994 -0.000035443 -0.000394504 18 1 0.000156987 -0.000320124 -0.000133217 19 1 0.000208337 -0.000174008 0.000346906 20 1 -0.000071387 0.000034740 0.000082169 21 1 0.000324418 0.000207433 -0.000087626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603396 RMS 0.000448086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223332 RMS 0.000432068 Search for a local minimum. Step number 10 out of a maximum of 109 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 8 9 10 DE= -1.73D-04 DEPred=-1.45D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.5732D+00 6.5273D-01 Trust test= 1.19D+00 RLast= 2.18D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- -0.00512 0.00019 0.00288 0.00295 0.00344 Eigenvalues --- 0.00531 0.03265 0.03674 0.04575 0.04891 Eigenvalues --- 0.05241 0.05395 0.05443 0.05471 0.05558 Eigenvalues --- 0.05574 0.05776 0.06236 0.07598 0.08389 Eigenvalues --- 0.10154 0.11745 0.13517 0.14678 0.15809 Eigenvalues --- 0.15983 0.15991 0.16001 0.16005 0.16030 Eigenvalues --- 0.16082 0.16232 0.18743 0.20739 0.20847 Eigenvalues --- 0.22153 0.24643 0.27188 0.28693 0.28871 Eigenvalues --- 0.29072 0.29979 0.31835 0.31899 0.31984 Eigenvalues --- 0.32031 0.32108 0.32122 0.32135 0.32151 Eigenvalues --- 0.32160 0.32185 0.32255 0.32619 0.33879 Eigenvalues --- 0.42233 0.44164 Use linear search instead of GDIIS. RFO step: Lambda=-5.79906901D-03 EMin=-5.11960884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.23539445 RMS(Int)= 0.03991390 Iteration 2 RMS(Cart)= 0.10377624 RMS(Int)= 0.00436180 Iteration 3 RMS(Cart)= 0.00666008 RMS(Int)= 0.00120816 Iteration 4 RMS(Cart)= 0.00004675 RMS(Int)= 0.00120798 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00120798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88721 0.00003 0.00000 0.01577 0.01577 2.90298 R2 2.06402 -0.00034 0.00000 -0.05256 -0.05256 2.01146 R3 2.06470 -0.00001 0.00000 -0.04834 -0.04834 2.01636 R4 2.06371 0.00008 0.00000 -0.07381 -0.07381 1.98990 R5 2.89667 -0.00031 0.00000 -0.00607 -0.00607 2.89060 R6 2.06646 0.00046 0.00000 -0.03217 -0.03217 2.03429 R7 2.72382 0.00043 0.00000 0.07086 0.07086 2.79468 R8 2.88947 -0.00014 0.00000 -0.02077 -0.02077 2.86870 R9 2.06942 -0.00001 0.00000 -0.03317 -0.03317 2.03626 R10 2.06908 -0.00020 0.00000 -0.03276 -0.03276 2.03631 R11 2.06481 -0.00012 0.00000 -0.04685 -0.04685 2.01796 R12 2.06711 -0.00010 0.00000 -0.04096 -0.04096 2.02615 R13 2.06312 -0.00009 0.00000 -0.04526 -0.04526 2.01786 R14 2.71111 -0.00060 0.00000 0.03487 0.03487 2.74598 R15 2.86890 0.00076 0.00000 -0.00150 -0.00150 2.86740 R16 2.06209 0.00029 0.00000 -0.04924 -0.04924 2.01284 R17 2.07026 0.00009 0.00000 -0.03226 -0.03226 2.03800 R18 2.06464 -0.00009 0.00000 -0.04412 -0.04412 2.02052 R19 2.06529 -0.00059 0.00000 -0.06678 -0.06678 1.99851 R20 2.06627 -0.00011 0.00000 -0.04316 -0.04316 2.02311 A1 1.93051 -0.00033 0.00000 -0.04387 -0.04376 1.88675 A2 1.92004 -0.00014 0.00000 -0.00619 -0.00638 1.91366 A3 1.95639 0.00028 0.00000 0.04000 0.04019 1.99658 A4 1.88713 0.00019 0.00000 0.02073 0.02041 1.90754 A5 1.89091 0.00011 0.00000 0.00077 0.00123 1.89214 A6 1.87670 -0.00011 0.00000 -0.01075 -0.01083 1.86587 A7 1.97024 -0.00055 0.00000 -0.02874 -0.02922 1.94102 A8 1.88849 -0.00009 0.00000 -0.05408 -0.05455 1.83394 A9 1.95419 0.00078 0.00000 0.10904 0.10973 2.06392 A10 1.88957 -0.00009 0.00000 0.00988 0.00823 1.89780 A11 1.96300 0.00011 0.00000 -0.04058 -0.04066 1.92234 A12 1.78650 -0.00017 0.00000 0.00269 0.00380 1.79029 A13 1.98463 -0.00011 0.00000 0.01700 0.01642 2.00105 A14 1.90828 0.00031 0.00000 0.05873 0.05881 1.96709 A15 1.88078 -0.00021 0.00000 -0.07159 -0.07097 1.80982 A16 1.91868 -0.00002 0.00000 -0.01735 -0.01864 1.90004 A17 1.91354 0.00020 0.00000 0.03525 0.03538 1.94892 A18 1.85298 -0.00017 0.00000 -0.02581 -0.02466 1.82832 A19 1.93683 -0.00004 0.00000 -0.00111 -0.00112 1.93571 A20 1.93943 -0.00017 0.00000 -0.00741 -0.00741 1.93203 A21 1.94138 0.00019 0.00000 0.00987 0.00987 1.95126 A22 1.88002 0.00008 0.00000 0.00407 0.00406 1.88409 A23 1.88364 -0.00004 0.00000 -0.00070 -0.00071 1.88293 A24 1.87995 -0.00001 0.00000 -0.00482 -0.00480 1.87515 A25 2.05168 0.00137 0.00000 0.15516 0.15516 2.20684 A26 1.90656 0.00222 0.00000 0.06976 0.06688 1.97344 A27 1.93835 -0.00060 0.00000 -0.08755 -0.08570 1.85265 A28 1.89001 -0.00050 0.00000 0.12332 0.12161 2.01162 A29 1.92538 -0.00034 0.00000 -0.08144 -0.08239 1.84299 A30 1.93119 -0.00115 0.00000 -0.03038 -0.03699 1.89420 A31 1.87201 0.00029 0.00000 0.00764 0.00658 1.87859 A32 1.92965 0.00020 0.00000 -0.00692 -0.00751 1.92214 A33 1.92730 0.00070 0.00000 0.03390 0.03395 1.96125 A34 1.93257 -0.00055 0.00000 -0.05293 -0.05312 1.87945 A35 1.88898 -0.00017 0.00000 0.01779 0.01747 1.90645 A36 1.88903 -0.00002 0.00000 0.00248 0.00159 1.89062 A37 1.89511 -0.00017 0.00000 0.00685 0.00732 1.90243 D1 -3.09130 0.00022 0.00000 0.02785 0.02719 -3.06410 D2 -1.00046 -0.00029 0.00000 -0.01412 -0.01328 -1.01374 D3 0.95536 -0.00014 0.00000 0.01486 0.01406 0.96942 D4 -1.00764 0.00016 0.00000 0.02199 0.02161 -0.98603 D5 1.08319 -0.00035 0.00000 -0.01997 -0.01886 1.06433 D6 3.03902 -0.00020 0.00000 0.00901 0.00848 3.04749 D7 1.07952 0.00012 0.00000 0.03025 0.02994 1.10947 D8 -3.11283 -0.00040 0.00000 -0.01172 -0.01053 -3.12336 D9 -1.15700 -0.00024 0.00000 0.01726 0.01681 -1.14020 D10 3.05535 -0.00040 0.00000 -0.00664 -0.00709 3.04825 D11 -1.07621 -0.00028 0.00000 0.02720 0.02794 -1.04827 D12 0.93053 -0.00043 0.00000 -0.01128 -0.01158 0.91896 D13 0.96513 0.00011 0.00000 0.07220 0.07195 1.03708 D14 3.11676 0.00024 0.00000 0.10603 0.10698 -3.05945 D15 -1.15968 0.00008 0.00000 0.06756 0.06746 -1.09222 D16 -0.99591 0.00031 0.00000 0.08459 0.08393 -0.91198 D17 1.15571 0.00043 0.00000 0.11842 0.11897 1.27468 D18 -3.12073 0.00028 0.00000 0.07995 0.07945 -3.04127 D19 1.11446 0.00038 0.00000 0.41973 0.41882 1.53329 D20 -1.12590 0.00038 0.00000 0.40096 0.40086 -0.72504 D21 3.13330 0.00053 0.00000 0.40594 0.40693 -2.74295 D22 -3.12114 0.00019 0.00000 0.04818 0.04800 -3.07313 D23 -1.02968 0.00015 0.00000 0.04766 0.04749 -0.98219 D24 1.06473 0.00014 0.00000 0.04320 0.04302 1.10774 D25 1.01611 -0.00011 0.00000 -0.02758 -0.02740 0.98871 D26 3.10757 -0.00015 0.00000 -0.02810 -0.02791 3.07966 D27 -1.08121 -0.00016 0.00000 -0.03256 -0.03239 -1.11360 D28 -1.01462 -0.00001 0.00000 -0.00680 -0.00680 -1.02142 D29 1.07684 -0.00005 0.00000 -0.00732 -0.00731 1.06953 D30 -3.11194 -0.00005 0.00000 -0.01178 -0.01179 -3.12373 D31 -2.26170 -0.00112 0.00000 -0.21560 -0.21132 -2.47302 D32 -0.13415 -0.00043 0.00000 -0.32788 -0.32629 -0.46044 D33 1.91700 -0.00073 0.00000 -0.29400 -0.29988 1.61712 D34 -1.01559 0.00003 0.00000 -0.08526 -0.08504 -1.10063 D35 1.07446 0.00039 0.00000 -0.04568 -0.04541 1.02905 D36 -3.10913 0.00028 0.00000 -0.04940 -0.04972 3.12434 D37 3.13225 -0.00047 0.00000 0.03071 0.03197 -3.11897 D38 -1.06089 -0.00011 0.00000 0.07030 0.07159 -0.98929 D39 1.03871 -0.00022 0.00000 0.06658 0.06729 1.10600 D40 1.06353 0.00010 0.00000 0.09159 0.09061 1.15414 D41 -3.12961 0.00046 0.00000 0.13118 0.13024 -2.99937 D42 -1.03001 0.00035 0.00000 0.12746 0.12594 -0.90407 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 1.114397 0.001800 NO RMS Displacement 0.316616 0.001200 NO Predicted change in Energy=-4.569630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483507 0.688787 -0.184682 2 6 0 0.197963 0.196828 1.242317 3 6 0 1.480016 0.138736 2.074639 4 6 0 1.270782 -0.215609 3.535850 5 1 0 2.192184 -0.173336 4.073953 6 1 0 0.586763 0.468880 3.997576 7 1 0 0.867996 -1.197693 3.651969 8 1 0 2.217332 -0.526797 1.656877 9 1 0 1.903004 1.123241 1.960660 10 1 0 -0.457344 0.937296 1.667912 11 8 0 -0.575431 -1.052435 1.410519 12 6 0 -0.037606 -2.401737 1.451278 13 6 0 -0.917188 -3.414103 0.741464 14 1 0 -1.866497 -3.482447 1.228663 15 1 0 -1.065230 -3.174121 -0.277818 16 1 0 -0.434980 -4.367580 0.808599 17 1 0 0.872101 -2.374903 0.897868 18 1 0 0.190215 -2.776735 2.436448 19 1 0 -0.446337 0.784328 -0.693849 20 1 0 0.964003 1.640719 -0.146515 21 1 0 1.106960 0.053396 -0.747190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536192 0.000000 3 C 2.529846 1.529639 0.000000 4 C 3.908976 2.565412 1.518050 0.000000 5 H 4.668919 3.483117 2.145187 1.067860 0.000000 6 H 4.189308 2.795824 2.145829 1.072193 1.730795 7 H 4.292614 2.863574 2.156057 1.067805 1.726514 8 H 2.806267 2.184799 1.077541 2.126814 2.442914 9 H 2.608872 2.069160 1.077571 2.161816 2.496146 10 H 2.092620 1.076500 2.134593 2.793708 3.747338 11 O 2.588024 1.478881 2.466740 2.936973 3.940355 12 C 3.535429 2.617574 3.024195 3.291880 4.100751 13 C 4.433215 3.812248 4.488497 4.777673 5.592517 14 H 4.991919 4.218915 5.002778 5.083095 5.959763 15 H 4.162850 3.907655 4.794513 5.362258 6.209136 16 H 5.234222 4.628450 5.057366 5.252274 5.929268 17 H 3.272479 2.680841 2.841256 3.432265 4.083752 18 H 4.355018 3.204385 3.208498 2.989259 3.669739 19 H 1.064420 2.123445 3.433970 4.673192 5.532708 20 H 1.067009 2.144876 2.730521 4.135200 4.755163 21 H 1.053011 2.192028 2.847661 4.294605 4.946973 6 7 8 9 10 6 H 0.000000 7 H 1.725109 0.000000 8 H 3.021424 2.500241 0.000000 9 H 2.511913 3.052622 1.706960 0.000000 10 H 2.595556 3.201748 3.049194 2.385690 0.000000 11 O 3.218379 2.669960 2.852457 3.343480 2.009783 12 C 3.887662 2.666998 2.939798 4.055971 3.372277 13 C 5.285990 4.070675 4.358868 5.479727 4.472632 14 H 5.412795 4.309288 5.059337 5.996442 4.659698 15 H 5.854873 4.804879 4.639675 5.682298 4.589024 16 H 5.882591 4.453166 4.744043 6.078037 5.374070 17 H 4.216244 2.995148 2.408576 3.798592 3.651172 18 H 3.623311 2.104816 3.127163 4.286003 3.847597 19 H 4.814175 4.953990 3.786832 3.560995 2.366735 20 H 4.323079 4.742814 3.085641 2.364253 2.409808 21 H 4.791246 4.579839 2.710919 3.018394 3.010156 11 12 13 14 15 11 O 0.000000 12 C 1.453111 0.000000 13 C 2.478287 1.517361 0.000000 14 H 2.757695 2.135962 1.069215 0.000000 15 H 2.755347 2.154614 1.057566 1.733950 0.000000 16 H 3.372273 2.106059 1.070585 1.734691 1.732589 17 H 2.026593 1.065151 2.075079 2.972540 2.402964 18 H 2.147546 1.078465 2.122628 2.487335 3.016836 19 H 2.796199 3.862595 4.461910 4.890631 4.028080 20 H 3.470921 4.460674 5.466133 6.012460 5.226635 21 H 2.951103 3.488692 4.282151 5.024702 3.918621 16 17 18 19 20 16 H 0.000000 17 H 2.384783 0.000000 18 H 2.360413 1.730220 0.000000 19 H 5.366529 3.775259 4.783840 0.000000 20 H 6.242521 4.150230 5.175359 1.738402 0.000000 21 H 4.933872 2.942450 4.357248 1.717510 1.703186 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 1.002199 2.051266 -0.183206 2 6 0 0.824906 0.636320 0.388091 3 6 0 1.573264 -0.398356 -0.454050 4 6 0 1.556784 -1.806907 0.111803 5 1 0 2.150609 -2.464165 -0.484610 6 1 0 1.950432 -1.819297 1.109041 7 1 0 0.567223 -2.205965 0.153414 8 1 0 1.231383 -0.429200 -1.475451 9 1 0 2.574604 -0.004441 -0.511579 10 1 0 1.269883 0.672064 1.367667 11 8 0 -0.546861 0.163818 0.674593 12 6 0 -1.442692 -0.501465 -0.256223 13 6 0 -2.889247 -0.070793 -0.100064 14 1 0 -3.251000 -0.340809 0.869186 15 1 0 -3.017158 0.969325 -0.242320 16 1 0 -3.465991 -0.596384 -0.833052 17 1 0 -1.151516 -0.179662 -1.228954 18 1 0 -1.402595 -1.579103 -0.242959 19 1 0 0.529564 2.737138 0.479504 20 1 0 2.041454 2.283906 -0.249065 21 1 0 0.596712 2.185666 -1.145675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577639 1.7355017 1.2502599 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 333.0627779534 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.83D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989448 0.031793 0.007497 0.141158 Ang= 16.66 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. Inv3: Mode=1 IEnd= 6867507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 1099 22. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1183 334. Error on total polarization charges = 0.01419 SCF Done: E(RB3LYP) = -312.371871113 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016221617 -0.014344543 0.019127124 2 6 0.020332676 -0.026871997 0.007788470 3 6 -0.008594895 0.004633313 0.000054818 4 6 -0.001493138 0.007544676 -0.008848997 5 1 0.014743067 0.000973350 0.008550232 6 1 -0.009077446 0.009415416 0.007189429 7 1 -0.005053846 -0.013516106 0.001575678 8 1 0.003739079 -0.008809822 -0.009171356 9 1 0.007923063 0.010750899 0.005075354 10 1 -0.008008014 0.003636843 0.008431341 11 8 -0.018600519 0.000573766 -0.003145295 12 6 0.006157755 0.017978387 -0.026090539 13 6 0.000873840 0.013747066 0.018956647 14 1 -0.015750527 -0.002718404 0.005633949 15 1 -0.002920417 0.006409235 -0.022527613 16 1 0.006108071 -0.014043816 0.000618152 17 1 0.021626173 -0.001894660 -0.005535918 18 1 -0.002013517 0.006685913 0.013753726 19 1 -0.015418411 0.003911789 -0.012242853 20 1 0.005056107 0.016268183 0.003329307 21 1 0.016592516 -0.020329485 -0.012521655 ------------------------------------------------------------------- Cartesian Forces: Max 0.026871997 RMS 0.011840680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034234870 RMS 0.009507307 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.98D-02 DEPred=-4.57D-03 R=-4.33D+00 Trust test=-4.33D+00 RLast= 1.00D+00 DXMaxT set to 4.68D-01 ITU= -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00289 0.00295 0.00323 0.00453 Eigenvalues --- 0.01872 0.03258 0.04172 0.04724 0.05150 Eigenvalues --- 0.05243 0.05395 0.05472 0.05507 0.05762 Eigenvalues --- 0.05900 0.06329 0.06745 0.07446 0.08611 Eigenvalues --- 0.11618 0.12843 0.14134 0.15652 0.15912 Eigenvalues --- 0.15994 0.16001 0.16004 0.16030 0.16063 Eigenvalues --- 0.16230 0.16447 0.20306 0.21665 0.22064 Eigenvalues --- 0.24073 0.26254 0.28405 0.28845 0.28959 Eigenvalues --- 0.29652 0.31547 0.31898 0.31981 0.31994 Eigenvalues --- 0.32108 0.32122 0.32131 0.32143 0.32157 Eigenvalues --- 0.32180 0.32255 0.32583 0.34193 0.36735 Eigenvalues --- 0.42596 0.44557 RFO step: Lambda=-9.81364711D-04 EMin= 4.69788625D-06 Quartic linear search produced a step of -0.95618. Iteration 1 RMS(Cart)= 0.22624166 RMS(Int)= 0.03618238 Iteration 2 RMS(Cart)= 0.10857695 RMS(Int)= 0.00646238 Iteration 3 RMS(Cart)= 0.00968693 RMS(Int)= 0.00035311 Iteration 4 RMS(Cart)= 0.00008154 RMS(Int)= 0.00035153 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00035153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90298 -0.00435 -0.01508 0.00057 -0.01450 2.88848 R2 2.01146 0.01968 0.05026 0.00076 0.05102 2.06248 R3 2.01636 0.01691 0.04622 0.00058 0.04681 2.06316 R4 1.98990 0.02878 0.07057 -0.00002 0.07056 2.06046 R5 2.89060 0.00382 0.00581 0.00023 0.00603 2.89663 R6 2.03429 0.01071 0.03076 0.00106 0.03182 2.06611 R7 2.79468 -0.02231 -0.06776 0.00086 -0.06690 2.72778 R8 2.86870 0.00724 0.01986 0.00237 0.02223 2.89093 R9 2.03626 0.01156 0.03171 0.00134 0.03305 2.06931 R10 2.03631 0.01240 0.03133 -0.00035 0.03097 2.06729 R11 2.01796 0.01707 0.04480 0.00073 0.04552 2.06348 R12 2.02615 0.01490 0.03917 0.00035 0.03952 2.06567 R13 2.01786 0.01451 0.04328 0.00043 0.04371 2.06157 R14 2.74598 -0.01951 -0.03334 -0.00403 -0.03738 2.70860 R15 2.86740 0.00326 0.00144 -0.00352 -0.00208 2.86532 R16 2.01284 0.02130 0.04708 0.00282 0.04990 2.06274 R17 2.03800 0.00981 0.03085 0.00425 0.03510 2.07310 R18 2.02052 0.01672 0.04219 0.00111 0.04330 2.06382 R19 1.99851 0.02358 0.06385 0.00097 0.06483 2.06334 R20 2.02311 0.01530 0.04127 -0.00122 0.04005 2.06316 A1 1.88675 0.00676 0.04184 -0.00304 0.03875 1.92550 A2 1.91366 -0.00382 0.00610 0.00253 0.00868 1.92234 A3 1.99658 -0.00571 -0.03843 0.00410 -0.03434 1.96224 A4 1.90754 -0.00173 -0.01951 -0.00063 -0.02014 1.88741 A5 1.89214 -0.00019 -0.00118 -0.00234 -0.00361 1.88853 A6 1.86587 0.00464 0.01035 -0.00077 0.00967 1.87554 A7 1.94102 0.00440 0.02794 0.00303 0.03078 1.97180 A8 1.83394 0.00777 0.05216 -0.00175 0.05030 1.88424 A9 2.06392 -0.02400 -0.10492 -0.00955 -0.11440 1.94952 A10 1.89780 -0.00697 -0.00787 0.00530 -0.00274 1.89506 A11 1.92234 0.01780 0.03888 -0.00118 0.03754 1.95987 A12 1.79029 0.00047 -0.00363 0.00565 0.00189 1.79219 A13 2.00105 0.00276 -0.01570 -0.00144 -0.01720 1.98384 A14 1.96709 -0.00707 -0.05623 -0.00536 -0.06156 1.90553 A15 1.80982 0.00549 0.06786 0.00645 0.07438 1.88420 A16 1.90004 0.00480 0.01782 0.00215 0.01980 1.91983 A17 1.94892 -0.00755 -0.03383 -0.00419 -0.03799 1.91093 A18 1.82832 0.00099 0.02358 0.00270 0.02645 1.85477 A19 1.93571 -0.00050 0.00107 -0.00016 0.00092 1.93663 A20 1.93203 0.00118 0.00708 -0.00123 0.00584 1.93787 A21 1.95126 -0.00009 -0.00944 0.00496 -0.00448 1.94678 A22 1.88409 -0.00052 -0.00389 -0.00094 -0.00482 1.87927 A23 1.88293 0.00006 0.00068 -0.00203 -0.00134 1.88158 A24 1.87515 -0.00016 0.00459 -0.00082 0.00375 1.87890 A25 2.20684 -0.03423 -0.14836 -0.00270 -0.15107 2.05578 A26 1.97344 -0.01482 -0.06395 -0.03716 -0.10075 1.87269 A27 1.85265 0.00823 0.08194 0.00466 0.08835 1.94100 A28 2.01162 -0.00602 -0.11628 0.02574 -0.09191 1.91971 A29 1.84299 0.00726 0.07878 0.00032 0.08048 1.92347 A30 1.89420 0.00981 0.03537 -0.00139 0.03299 1.92719 A31 1.87859 -0.00290 -0.00629 0.00822 0.00171 1.88030 A32 1.92214 0.00410 0.00718 0.00649 0.01355 1.93570 A33 1.96125 -0.00266 -0.03247 -0.01008 -0.04243 1.91882 A34 1.87945 0.00116 0.05079 0.00207 0.05281 1.93226 A35 1.90645 -0.00105 -0.01671 0.00077 -0.01589 1.89056 A36 1.89062 -0.00175 -0.00152 -0.00059 -0.00238 1.88824 A37 1.90243 0.00021 -0.00700 0.00158 -0.00524 1.89719 D1 -3.06410 0.00347 -0.02600 -0.01503 -0.04096 -3.10506 D2 -1.01374 0.00192 0.01270 -0.00822 0.00448 -1.00926 D3 0.96942 -0.00472 -0.01344 -0.00744 -0.02087 0.94855 D4 -0.98603 0.00318 -0.02067 -0.01614 -0.03674 -1.02277 D5 1.06433 0.00163 0.01803 -0.00933 0.00870 1.07303 D6 3.04749 -0.00501 -0.00811 -0.00855 -0.01666 3.03084 D7 1.10947 0.00253 -0.02863 -0.01251 -0.04114 1.06832 D8 -3.12336 0.00098 0.01007 -0.00571 0.00429 -3.11906 D9 -1.14020 -0.00566 -0.01607 -0.00492 -0.02106 -1.16126 D10 3.04825 0.00386 0.00678 -0.07932 -0.07249 2.97577 D11 -1.04827 0.00673 -0.02672 -0.08215 -0.10865 -1.15692 D12 0.91896 0.00784 0.01107 -0.07777 -0.06662 0.85234 D13 1.03708 -0.00388 -0.06879 -0.08201 -0.15090 0.88618 D14 -3.05945 -0.00101 -0.10230 -0.08484 -0.18706 3.03668 D15 -1.09222 0.00009 -0.06451 -0.08046 -0.14503 -1.23725 D16 -0.91198 -0.00984 -0.08026 -0.09088 -0.17129 -1.08327 D17 1.27468 -0.00697 -0.11376 -0.09372 -0.20746 1.06723 D18 -3.04127 -0.00586 -0.07597 -0.08933 -0.16543 3.07648 D19 1.53329 -0.00277 -0.40047 0.08581 -0.31444 1.21884 D20 -0.72504 -0.00495 -0.38330 0.09130 -0.29208 -1.01712 D21 -2.74295 -0.00474 -0.38910 0.08283 -0.30641 -3.04936 D22 -3.07313 -0.00229 -0.04590 -0.00896 -0.05488 -3.12802 D23 -0.98219 -0.00250 -0.04541 -0.01105 -0.05649 -1.03867 D24 1.10774 -0.00197 -0.04113 -0.00963 -0.05078 1.05697 D25 0.98871 0.00108 0.02620 -0.00241 0.02380 1.01252 D26 3.07966 0.00087 0.02669 -0.00450 0.02220 3.10186 D27 -1.11360 0.00141 0.03097 -0.00308 0.02791 -1.08569 D28 -1.02142 0.00126 0.00650 -0.00462 0.00189 -1.01953 D29 1.06953 0.00104 0.00699 -0.00671 0.00028 1.06982 D30 -3.12373 0.00158 0.01127 -0.00529 0.00600 -3.11773 D31 -2.47302 -0.00402 0.20206 -0.50624 -0.30325 -2.77626 D32 -0.46044 0.00201 0.31200 -0.52240 -0.21109 -0.67154 D33 1.61712 0.00055 0.28674 -0.49356 -0.20707 1.41005 D34 -1.10063 0.00648 0.08132 -0.02939 0.05131 -1.04933 D35 1.02905 0.00622 0.04342 -0.03072 0.01204 1.04108 D36 3.12434 0.00563 0.04754 -0.03350 0.01321 3.13756 D37 -3.11897 -0.00020 -0.03056 -0.01609 -0.04615 3.11806 D38 -0.98929 -0.00046 -0.06846 -0.01742 -0.08542 -1.07471 D39 1.10600 -0.00105 -0.06434 -0.02020 -0.08424 1.02176 D40 1.15414 -0.00506 -0.08664 -0.02508 -0.11136 1.04278 D41 -2.99937 -0.00532 -0.12453 -0.02640 -0.15063 3.13319 D42 -0.90407 -0.00591 -0.12042 -0.02919 -0.14945 -1.05352 Item Value Threshold Converged? Maximum Force 0.034235 0.000450 NO RMS Force 0.009507 0.000300 NO Maximum Displacement 1.288132 0.001800 NO RMS Displacement 0.312762 0.001200 NO Predicted change in Energy=-1.389920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509490 0.487296 -0.131926 2 6 0 0.213690 0.116783 1.321203 3 6 0 1.468905 0.095800 2.200730 4 6 0 1.169820 -0.044969 3.694406 5 1 0 2.091811 -0.041254 4.279446 6 1 0 0.548095 0.780990 4.049550 7 1 0 0.640893 -0.974150 3.911192 8 1 0 2.124993 -0.716942 1.871952 9 1 0 2.019610 1.024510 2.024730 10 1 0 -0.481229 0.858804 1.723552 11 8 0 -0.541979 -1.109423 1.416116 12 6 0 0.122368 -2.332061 1.072256 13 6 0 -0.950985 -3.351573 0.744293 14 1 0 -1.607124 -3.516219 1.601680 15 1 0 -1.559170 -2.996648 -0.090165 16 1 0 -0.503320 -4.308548 0.469017 17 1 0 0.785421 -2.194012 0.216218 18 1 0 0.733088 -2.677122 1.915728 19 1 0 -0.415911 0.525393 -0.709313 20 1 0 0.981249 1.470683 -0.180606 21 1 0 1.182498 -0.222626 -0.613519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528516 0.000000 3 C 2.552456 1.532832 0.000000 4 C 3.919204 2.563677 1.529815 0.000000 5 H 4.716281 3.507637 2.174363 1.091949 0.000000 6 H 4.191956 2.827875 2.176123 1.093104 1.764085 7 H 4.301150 2.842654 2.180843 1.090934 1.763822 8 H 2.841754 2.156735 1.095033 2.164542 2.500737 9 H 2.687048 2.140155 1.093962 2.157254 2.494957 10 H 2.135964 1.093340 2.147765 2.725258 3.736741 11 O 2.459986 1.443477 2.472214 3.042027 4.034414 12 C 3.090095 2.463159 2.996853 3.633679 4.405970 13 C 4.199721 3.703887 4.456619 4.912699 5.719626 14 H 4.849080 4.073418 4.781997 4.913298 5.738287 15 H 4.052031 3.850771 4.897006 5.521121 6.415412 16 H 4.938323 4.563319 5.127064 5.601843 6.282028 17 H 2.717858 2.624431 3.106232 4.106573 4.780255 18 H 3.775768 2.903298 2.883011 3.206659 3.792241 19 H 1.091418 2.164799 3.493627 4.715145 5.612261 20 H 1.091777 2.162782 2.792646 4.165150 4.838529 21 H 1.090349 2.190191 2.846652 4.311606 4.980046 6 7 8 9 10 6 H 0.000000 7 H 1.763029 0.000000 8 H 3.077717 2.535195 0.000000 9 H 2.514867 3.074775 1.751314 0.000000 10 H 2.544765 3.066700 3.049163 2.524353 0.000000 11 O 3.420073 2.764578 2.733966 3.389074 1.993020 12 C 4.328581 3.189413 2.694185 3.971562 3.312120 13 C 5.500004 4.267958 4.204109 5.441879 4.348206 14 H 5.394724 4.104820 4.673082 5.826696 4.519217 15 H 5.987350 4.994160 4.756051 5.783610 4.395001 16 H 6.311029 4.927069 4.666465 6.101387 5.317507 17 H 4.858127 3.893814 2.591842 3.892662 3.632650 18 H 4.067672 2.624975 2.404501 3.920344 3.743564 19 H 4.862244 4.971371 3.829167 3.695385 2.456474 20 H 4.307844 4.778689 3.210428 2.478057 2.477712 21 H 4.811853 4.618565 2.703740 3.035862 3.065841 11 12 13 14 15 11 O 0.000000 12 C 1.433332 0.000000 13 C 2.376103 1.516262 0.000000 14 H 2.638491 2.161865 1.092126 0.000000 15 H 2.620148 2.149527 1.091870 1.770478 0.000000 16 H 3.336599 2.159140 1.091780 1.768924 1.774426 17 H 2.092386 1.091557 2.152653 3.064638 2.497038 18 H 2.081607 1.097037 2.159454 2.505853 3.062702 19 H 2.684393 3.410099 4.174941 4.805653 3.754351 20 H 3.395099 4.094900 5.276658 5.894524 5.139937 21 H 2.807072 2.900936 4.023147 4.851480 3.935205 16 17 18 19 20 16 H 0.000000 17 H 2.489182 0.000000 18 H 2.506637 1.767616 0.000000 19 H 4.976252 3.113674 4.297341 0.000000 20 H 6.002122 3.691315 4.654083 1.767812 0.000000 21 H 4.550674 2.175431 3.552973 1.767376 1.759321 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 0.490086 2.067091 -0.102867 2 6 0 0.691148 0.641389 0.410267 3 6 0 1.617943 -0.190886 -0.483011 4 6 0 2.014758 -1.535982 0.128207 5 1 0 2.684279 -2.085050 -0.537089 6 1 0 2.533750 -1.396513 1.080086 7 1 0 1.142420 -2.163630 0.315885 8 1 0 1.136099 -0.348185 -1.453672 9 1 0 2.517242 0.400235 -0.679454 10 1 0 1.131759 0.701585 1.409082 11 8 0 -0.568145 -0.019010 0.658618 12 6 0 -1.373559 -0.369666 -0.473985 13 6 0 -2.795840 -0.545365 0.021288 14 1 0 -2.851891 -1.335448 0.773196 15 1 0 -3.150479 0.383555 0.472419 16 1 0 -3.461461 -0.810931 -0.802367 17 1 0 -1.334631 0.405543 -1.241470 18 1 0 -1.006187 -1.301537 -0.921360 19 1 0 -0.144959 2.630733 0.582859 20 1 0 1.451321 2.579725 -0.175067 21 1 0 0.030687 2.092516 -1.091384 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3481727 1.7076292 1.2820331 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 334.6906961806 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.73D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998399 -0.004113 0.000296 0.056420 Ang= -6.49 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995794 -0.032224 -0.006983 -0.085479 Ang= -10.51 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. Inv3: Mode=1 IEnd= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1430 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1064 17. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -312.392997641 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743304 0.000100599 0.000203954 2 6 0.002374493 -0.003228385 -0.000214771 3 6 -0.000998900 0.000299195 0.000355729 4 6 0.000417745 -0.000062794 -0.000440922 5 1 0.000329086 -0.000033115 0.000183145 6 1 -0.000218279 0.000295808 -0.000057856 7 1 -0.000355001 -0.000613364 -0.000120384 8 1 0.000510678 0.000945777 -0.000162375 9 1 -0.000002450 0.000171374 -0.000181353 10 1 0.000110656 0.000341173 0.000732437 11 8 -0.000071712 0.000435827 -0.001157178 12 6 -0.002669114 0.001910921 0.002999558 13 6 -0.000360648 -0.000153206 -0.000251729 14 1 0.000044124 0.000133095 0.000155936 15 1 -0.000260046 -0.001039130 -0.000353127 16 1 0.000479112 -0.000300919 -0.000106834 17 1 0.000496822 0.000778657 -0.001272518 18 1 0.000150898 0.000306092 -0.000476287 19 1 -0.000329808 -0.000085432 -0.000137569 20 1 -0.000069128 0.000555394 0.000333339 21 1 0.001164776 -0.000757567 -0.000031198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228385 RMS 0.000886257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503501 RMS 0.000728779 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 DE= -1.36D-03 DEPred=-1.39D-04 R= 9.77D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-01 DXNew= 7.8661D-01 2.8672D+00 Trust test= 9.77D+00 RLast= 9.56D-01 DXMaxT set to 7.87D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00036 0.00295 0.00314 0.00385 Eigenvalues --- 0.01338 0.03406 0.04078 0.04769 0.05309 Eigenvalues --- 0.05391 0.05410 0.05438 0.05496 0.05567 Eigenvalues --- 0.05644 0.05851 0.06957 0.07632 0.08409 Eigenvalues --- 0.11413 0.12621 0.13659 0.14834 0.15708 Eigenvalues --- 0.15994 0.16003 0.16008 0.16023 0.16060 Eigenvalues --- 0.16247 0.16778 0.19637 0.20514 0.21431 Eigenvalues --- 0.22012 0.27066 0.28337 0.28856 0.28975 Eigenvalues --- 0.29582 0.31491 0.31890 0.31989 0.32031 Eigenvalues --- 0.32108 0.32124 0.32138 0.32148 0.32178 Eigenvalues --- 0.32235 0.32327 0.32459 0.33642 0.39118 Eigenvalues --- 0.43004 0.46227 RFO step: Lambda=-1.66387366D-03 EMin= 1.71074947D-04 Quartic linear search produced a step of 0.21394. Iteration 1 RMS(Cart)= 0.21893367 RMS(Int)= 0.02068562 Iteration 2 RMS(Cart)= 0.04699355 RMS(Int)= 0.00078135 Iteration 3 RMS(Cart)= 0.00148047 RMS(Int)= 0.00030475 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00030475 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88848 -0.00039 0.00027 0.00440 0.00467 2.89315 R2 2.06248 0.00035 -0.00033 -0.00397 -0.00430 2.05818 R3 2.06316 0.00046 -0.00033 -0.00110 -0.00143 2.06173 R4 2.06046 0.00123 -0.00070 -0.00112 -0.00182 2.05864 R5 2.89663 -0.00051 -0.00001 0.00122 0.00121 2.89785 R6 2.06611 0.00043 -0.00007 0.00487 0.00479 2.07091 R7 2.72778 -0.00064 0.00085 0.00996 0.01081 2.73858 R8 2.89093 -0.00042 0.00031 -0.00091 -0.00060 2.89033 R9 2.06931 -0.00035 -0.00002 -0.00125 -0.00128 2.06804 R10 2.06729 0.00017 -0.00038 -0.00247 -0.00285 2.06444 R11 2.06348 0.00038 -0.00028 -0.00134 -0.00163 2.06186 R12 2.06567 0.00033 -0.00031 -0.00147 -0.00178 2.06389 R13 2.06157 0.00067 -0.00033 -0.00221 -0.00255 2.05902 R14 2.70860 -0.00256 -0.00054 -0.01787 -0.01840 2.69020 R15 2.86532 0.00111 -0.00077 0.01597 0.01520 2.88052 R16 2.06274 0.00140 0.00014 0.01024 0.01038 2.07313 R17 2.07310 -0.00038 0.00061 0.00028 0.00089 2.07399 R18 2.06382 0.00008 -0.00018 -0.00094 -0.00111 2.06271 R19 2.06334 0.00008 -0.00042 -0.01129 -0.01171 2.05163 R20 2.06316 0.00048 -0.00066 -0.00243 -0.00310 2.06007 A1 1.92550 0.00012 -0.00107 -0.00502 -0.00613 1.91936 A2 1.92234 -0.00049 0.00049 -0.01333 -0.01286 1.90948 A3 1.96224 -0.00050 0.00125 0.01035 0.01162 1.97386 A4 1.88741 0.00017 0.00006 0.00339 0.00336 1.89077 A5 1.88853 0.00037 -0.00051 0.00508 0.00457 1.89310 A6 1.87554 0.00037 -0.00025 -0.00023 -0.00044 1.87511 A7 1.97180 -0.00104 0.00033 -0.01688 -0.01725 1.95455 A8 1.88424 0.00074 -0.00091 -0.01780 -0.01922 1.86502 A9 1.94952 0.00002 -0.00100 0.03832 0.03735 1.98687 A10 1.89506 -0.00045 0.00117 -0.02099 -0.02031 1.87475 A11 1.95987 0.00148 -0.00067 0.01659 0.01584 1.97572 A12 1.79219 -0.00076 0.00122 -0.00156 0.00003 1.79222 A13 1.98384 -0.00019 -0.00017 0.00711 0.00676 1.99060 A14 1.90553 0.00036 -0.00059 0.02027 0.01951 1.92504 A15 1.88420 -0.00024 0.00073 -0.01755 -0.01675 1.86744 A16 1.91983 -0.00008 0.00025 0.00734 0.00728 1.92712 A17 1.91093 0.00043 -0.00056 -0.00408 -0.00463 1.90631 A18 1.85477 -0.00030 0.00038 -0.01510 -0.01458 1.84019 A19 1.93663 0.00010 -0.00004 -0.00044 -0.00050 1.93614 A20 1.93787 -0.00018 -0.00033 -0.00688 -0.00721 1.93066 A21 1.94678 -0.00034 0.00115 0.01132 0.01248 1.95925 A22 1.87927 0.00011 -0.00016 0.00088 0.00070 1.87997 A23 1.88158 0.00014 -0.00044 -0.00347 -0.00393 1.87765 A24 1.87890 0.00021 -0.00022 -0.00169 -0.00189 1.87701 A25 2.05578 -0.00203 0.00088 0.05092 0.05180 2.10758 A26 1.87269 0.00350 -0.00725 0.06177 0.05438 1.92707 A27 1.94100 -0.00155 0.00057 0.00184 0.00153 1.94254 A28 1.91971 -0.00110 0.00635 -0.00949 -0.00216 1.91755 A29 1.92347 -0.00030 -0.00041 0.00397 0.00264 1.92611 A30 1.92719 -0.00090 -0.00086 -0.05951 -0.06024 1.86695 A31 1.88030 0.00030 0.00177 -0.00002 0.00125 1.88155 A32 1.93570 -0.00039 0.00129 0.01129 0.01185 1.94755 A33 1.91882 0.00162 -0.00181 0.04510 0.04294 1.96177 A34 1.93226 -0.00073 -0.00007 -0.04529 -0.04517 1.88708 A35 1.89056 -0.00030 0.00034 0.01044 0.00968 1.90024 A36 1.88824 0.00031 -0.00017 -0.01074 -0.01112 1.87712 A37 1.89719 -0.00053 0.00044 -0.01098 -0.00998 1.88721 D1 -3.10506 0.00052 -0.00294 -0.04807 -0.05115 3.12697 D2 -1.00926 -0.00018 -0.00188 -0.09686 -0.09859 -1.10785 D3 0.94855 -0.00065 -0.00146 -0.08909 -0.09063 0.85792 D4 -1.02277 0.00050 -0.00324 -0.05544 -0.05876 -1.08153 D5 1.07303 -0.00020 -0.00217 -0.10423 -0.10619 0.96684 D6 3.03084 -0.00067 -0.00175 -0.09646 -0.09823 2.93260 D7 1.06832 0.00031 -0.00240 -0.05805 -0.06057 1.00776 D8 -3.11906 -0.00039 -0.00133 -0.10683 -0.10800 3.05612 D9 -1.16126 -0.00086 -0.00091 -0.09906 -0.10004 -1.26130 D10 2.97577 0.00027 -0.01703 0.12681 0.10988 3.08565 D11 -1.15692 0.00031 -0.01727 0.15657 0.13957 -1.01735 D12 0.85234 0.00001 -0.01673 0.13990 0.12331 0.97565 D13 0.88618 0.00029 -0.01689 0.17405 0.15695 1.04313 D14 3.03668 0.00033 -0.01713 0.20381 0.18663 -3.05988 D15 -1.23725 0.00004 -0.01660 0.18715 0.17037 -1.06688 D16 -1.08327 0.00067 -0.01869 0.17932 0.16054 -0.92273 D17 1.06723 0.00071 -0.01893 0.20908 0.19023 1.25745 D18 3.07648 0.00042 -0.01839 0.19242 0.17397 -3.03273 D19 1.21884 -0.00019 0.02233 0.22257 0.24524 1.46409 D20 -1.01712 -0.00002 0.02327 0.19989 0.22275 -0.79436 D21 -3.04936 0.00027 0.02151 0.21784 0.23941 -2.80994 D22 -3.12802 0.00010 -0.00147 0.03248 0.03103 -3.09698 D23 -1.03867 0.00018 -0.00192 0.02876 0.02686 -1.01181 D24 1.05697 0.00009 -0.00166 0.02956 0.02791 1.08488 D25 1.01252 -0.00018 -0.00077 -0.00460 -0.00539 1.00713 D26 3.10186 -0.00009 -0.00122 -0.00833 -0.00956 3.09230 D27 -1.08569 -0.00019 -0.00096 -0.00752 -0.00851 -1.09420 D28 -1.01953 -0.00002 -0.00105 0.01182 0.01077 -1.00876 D29 1.06982 0.00006 -0.00150 0.00809 0.00660 1.07641 D30 -3.11773 -0.00003 -0.00124 0.00890 0.00765 -3.11008 D31 -2.77626 -0.00098 -0.11008 -0.16478 -0.27499 -3.05125 D32 -0.67154 -0.00004 -0.11497 -0.11961 -0.23433 -0.90586 D33 1.41005 -0.00137 -0.10846 -0.12463 -0.23320 1.17685 D34 -1.04933 -0.00020 -0.00722 0.11106 0.10410 -0.94523 D35 1.04108 0.00022 -0.00714 0.16045 0.15421 1.19529 D36 3.13756 0.00015 -0.00781 0.14705 0.13950 -3.00613 D37 3.11806 -0.00031 -0.00303 0.06825 0.06495 -3.10017 D38 -1.07471 0.00011 -0.00296 0.11764 0.11506 -0.95965 D39 1.02176 0.00004 -0.00363 0.10424 0.10036 1.12212 D40 1.04278 0.00008 -0.00444 0.10303 0.09795 1.14073 D41 3.13319 0.00050 -0.00436 0.15242 0.14806 -3.00193 D42 -1.05352 0.00043 -0.00503 0.13902 0.13335 -0.92017 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 1.082535 0.001800 NO RMS Displacement 0.253245 0.001200 NO Predicted change in Energy=-1.652603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601967 0.701581 -0.189358 2 6 0 0.231115 0.194450 1.206783 3 6 0 1.451151 0.117869 2.132629 4 6 0 1.121861 -0.309881 3.563698 5 1 0 2.016682 -0.303979 4.187984 6 1 0 0.398760 0.374351 4.012887 7 1 0 0.696692 -1.312141 3.607365 8 1 0 2.212856 -0.540174 1.703208 9 1 0 1.902283 1.112681 2.149354 10 1 0 -0.461754 0.926369 1.637100 11 8 0 -0.556173 -1.022213 1.198015 12 6 0 0.072391 -2.295322 1.094490 13 6 0 -0.974447 -3.397267 0.978918 14 1 0 -1.695512 -3.353589 1.797217 15 1 0 -1.510917 -3.361021 0.035743 16 1 0 -0.463579 -4.358232 1.041870 17 1 0 0.760634 -2.331704 0.240956 18 1 0 0.653344 -2.499439 2.002979 19 1 0 -0.283742 0.728964 -0.822606 20 1 0 1.000741 1.714245 -0.113095 21 1 0 1.357860 0.089165 -0.679600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530988 0.000000 3 C 2.540365 1.533474 0.000000 4 C 3.921578 2.569596 1.529497 0.000000 5 H 4.708895 3.510589 2.173078 1.091088 0.000000 6 H 4.219862 2.816858 2.169950 1.092163 1.763083 7 H 4.298738 2.872171 2.188375 1.089587 1.759512 8 H 2.778260 2.171038 1.094357 2.169039 2.503674 9 H 2.707287 2.127062 1.092452 2.152467 2.485161 10 H 2.125554 1.095877 2.135047 2.783510 3.763430 11 O 2.497510 1.449195 2.490510 2.986582 4.009409 12 C 3.303050 2.497351 2.966850 3.337716 4.161180 13 C 4.544282 3.795488 4.423884 4.539553 5.367810 14 H 5.066487 4.080328 4.697340 4.508015 5.366216 15 H 4.584722 4.128847 5.027270 5.356065 6.247444 16 H 5.315357 4.608330 4.989131 5.026170 5.699711 17 H 3.067761 2.755842 3.171064 3.906260 4.611763 18 H 3.880143 2.840640 2.739270 2.729379 3.384225 19 H 1.089143 2.160834 3.480906 4.721714 5.609361 20 H 1.091021 2.155036 2.791874 4.198877 4.858461 21 H 1.089387 2.199791 2.813922 4.268549 4.927676 6 7 8 9 10 6 H 0.000000 7 H 1.759962 0.000000 8 H 3.076023 2.553527 0.000000 9 H 2.505688 3.075550 1.739952 0.000000 10 H 2.586421 3.199198 3.051009 2.426064 0.000000 11 O 3.284173 2.731061 2.855714 3.392171 1.999670 12 C 3.968717 2.769646 2.834197 4.009455 3.310442 13 C 5.031477 3.748224 4.341253 5.475868 4.403394 14 H 4.815880 3.628606 4.816584 5.745929 4.457110 15 H 5.780791 4.672036 4.960251 6.010931 4.695402 16 H 5.654017 4.148092 4.709378 6.062567 5.318018 17 H 4.656303 3.517998 2.730697 4.099895 3.749465 18 H 3.516135 1.996398 2.522034 3.824746 3.621252 19 H 4.896280 4.975139 3.771399 3.709244 2.474028 20 H 4.379661 4.805547 3.138564 2.508652 2.413053 21 H 4.797983 4.558385 2.608613 3.057281 3.062516 11 12 13 14 15 11 O 0.000000 12 C 1.423593 0.000000 13 C 2.421536 1.524306 0.000000 14 H 2.663165 2.176978 1.091538 0.000000 15 H 2.780725 2.182549 1.085676 1.771135 0.000000 16 H 3.340955 2.132049 1.090139 1.759976 1.761714 17 H 2.089189 1.097052 2.165761 3.082021 2.502309 18 H 2.071979 1.097508 2.122381 2.507795 3.048994 19 H 2.687703 3.598387 4.555035 5.052109 4.355537 20 H 3.410453 4.289140 5.587613 6.049960 5.664706 21 H 2.902434 3.238148 4.510603 5.225921 4.543718 16 17 18 19 20 16 H 0.000000 17 H 2.499396 0.000000 18 H 2.371995 1.773238 0.000000 19 H 5.421087 3.404346 4.391429 0.000000 20 H 6.352413 4.068501 4.727958 1.767507 0.000000 21 H 5.104942 2.657951 3.793869 1.767668 1.757654 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 1.146793 1.974777 -0.148284 2 6 0 0.850527 0.576677 0.400778 3 6 0 1.543414 -0.520008 -0.416982 4 6 0 1.342267 -1.931553 0.136588 5 1 0 1.891879 -2.664612 -0.455885 6 1 0 1.704337 -1.996602 1.164933 7 1 0 0.294006 -2.228785 0.138033 8 1 0 1.225849 -0.471380 -1.463121 9 1 0 2.610426 -0.285785 -0.425847 10 1 0 1.263287 0.539611 1.415274 11 8 0 -0.558726 0.320392 0.620984 12 6 0 -1.395259 -0.113131 -0.446202 13 6 0 -2.846967 -0.187277 0.012659 14 1 0 -2.954939 -0.806517 0.905037 15 1 0 -3.268335 0.793155 0.212396 16 1 0 -3.430574 -0.651753 -0.782368 17 1 0 -1.303699 0.546923 -1.317678 18 1 0 -1.106285 -1.124525 -0.759410 19 1 0 0.628056 2.725547 0.446265 20 1 0 2.218661 2.168768 -0.086702 21 1 0 0.852479 2.095903 -1.190144 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1169501 1.7935261 1.2791076 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 334.1685822852 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.70D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993563 0.016810 0.010251 0.111558 Ang= 13.01 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. Inv3: Mode=1 IEnd= 6795075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1214 116. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1366 671. Error on total polarization charges = 0.01446 SCF Done: E(RB3LYP) = -312.389953917 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002761067 -0.004711985 0.001152976 2 6 0.004410394 -0.002370911 0.003959083 3 6 -0.000969511 -0.001483879 0.000553164 4 6 0.000061648 0.002190970 0.000624141 5 1 0.000913651 0.000352455 0.000420328 6 1 -0.000584183 0.000504322 0.000762380 7 1 -0.000255630 0.000236070 0.000364097 8 1 -0.000683371 -0.001344795 -0.000555228 9 1 0.000392837 0.001254576 -0.000029641 10 1 -0.000714733 -0.002167642 0.000225665 11 8 -0.007324641 0.003646568 -0.002981803 12 6 0.005566323 -0.001553092 0.003029630 13 6 0.002745668 0.003824550 0.000550321 14 1 0.000067702 0.001664150 0.000443781 15 1 -0.002476051 0.001379969 -0.003294026 16 1 0.000295924 -0.002009701 -0.000702315 17 1 -0.000871274 0.000374214 -0.000205831 18 1 0.002126795 0.001509009 -0.003002717 19 1 -0.001152493 0.000535911 -0.001567766 20 1 -0.000080238 0.001000955 0.000316184 21 1 0.001292251 -0.002831716 -0.000062423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324641 RMS 0.002151688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014414237 RMS 0.002978068 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 3.04D-03 DEPred=-1.65D-03 R=-1.84D+00 Trust test=-1.84D+00 RLast= 8.96D-01 DXMaxT set to 3.93D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00252 0.00295 0.00351 0.00629 Eigenvalues --- 0.02232 0.03508 0.03752 0.04720 0.05133 Eigenvalues --- 0.05269 0.05341 0.05432 0.05520 0.05671 Eigenvalues --- 0.05734 0.05850 0.06977 0.07373 0.08479 Eigenvalues --- 0.11480 0.12753 0.13493 0.14298 0.15680 Eigenvalues --- 0.15997 0.16004 0.16013 0.16034 0.16059 Eigenvalues --- 0.16101 0.16528 0.17803 0.20988 0.21992 Eigenvalues --- 0.22730 0.27869 0.28366 0.28959 0.29080 Eigenvalues --- 0.29307 0.31512 0.31904 0.31975 0.31995 Eigenvalues --- 0.32106 0.32131 0.32136 0.32143 0.32168 Eigenvalues --- 0.32188 0.32250 0.32511 0.33637 0.38457 Eigenvalues --- 0.42220 0.45105 RFO step: Lambda=-1.08884485D-03 EMin= 2.56725880D-04 Quartic linear search produced a step of -0.79008. Iteration 1 RMS(Cart)= 0.19843453 RMS(Int)= 0.02482143 Iteration 2 RMS(Cart)= 0.04403212 RMS(Int)= 0.00101218 Iteration 3 RMS(Cart)= 0.00154575 RMS(Int)= 0.00014684 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00014683 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 -0.00249 -0.00369 -0.00137 -0.00506 2.88809 R2 2.05818 0.00186 0.00340 0.00186 0.00526 2.06344 R3 2.06173 0.00092 0.00113 0.00142 0.00255 2.06428 R4 2.05864 0.00252 0.00144 0.00228 0.00371 2.06235 R5 2.89785 0.00031 -0.00096 -0.00273 -0.00369 2.89415 R6 2.07091 -0.00091 -0.00379 -0.00009 -0.00388 2.06703 R7 2.73858 -0.00745 -0.00854 -0.00358 -0.01212 2.72646 R8 2.89033 0.00108 0.00047 0.00062 0.00109 2.89142 R9 2.06804 0.00055 0.00101 0.00003 0.00103 2.06907 R10 2.06444 0.00130 0.00225 0.00050 0.00275 2.06719 R11 2.06186 0.00099 0.00129 0.00139 0.00267 2.06453 R12 2.06389 0.00102 0.00141 0.00114 0.00255 2.06644 R13 2.05902 -0.00011 0.00201 0.00194 0.00395 2.06297 R14 2.69020 -0.00112 0.01454 -0.00842 0.00612 2.69632 R15 2.88052 -0.00372 -0.01201 -0.00292 -0.01493 2.86559 R16 2.07313 -0.00040 -0.00820 0.00554 -0.00266 2.07047 R17 2.07399 -0.00164 -0.00070 -0.00033 -0.00104 2.07295 R18 2.06271 0.00036 0.00088 0.00033 0.00121 2.06391 R19 2.05163 0.00413 0.00925 0.00232 0.01157 2.06320 R20 2.06007 0.00187 0.00245 0.00088 0.00333 2.06340 A1 1.91936 0.00149 0.00485 0.00068 0.00553 1.92490 A2 1.90948 -0.00010 0.01016 0.00035 0.01052 1.92000 A3 1.97386 -0.00259 -0.00918 -0.00289 -0.01207 1.96179 A4 1.89077 -0.00046 -0.00266 -0.00057 -0.00322 1.88755 A5 1.89310 0.00036 -0.00361 0.00181 -0.00180 1.89130 A6 1.87511 0.00136 0.00035 0.00069 0.00103 1.87614 A7 1.95455 0.00247 0.01363 0.00240 0.01618 1.97073 A8 1.86502 0.00305 0.01519 0.00313 0.01828 1.88331 A9 1.98687 -0.01067 -0.02951 -0.00874 -0.03818 1.94868 A10 1.87475 -0.00312 0.01605 -0.00094 0.01507 1.88983 A11 1.97572 0.00714 -0.01252 0.00932 -0.00314 1.97258 A12 1.79222 0.00116 -0.00003 -0.00584 -0.00596 1.78626 A13 1.99060 0.00306 -0.00534 0.00059 -0.00472 1.98588 A14 1.92504 -0.00182 -0.01541 -0.00424 -0.01959 1.90545 A15 1.86744 -0.00066 0.01324 0.00124 0.01448 1.88192 A16 1.92712 0.00065 -0.00575 0.00368 -0.00205 1.92506 A17 1.90631 -0.00233 0.00366 -0.00158 0.00206 1.90837 A18 1.84019 0.00087 0.01152 0.00021 0.01172 1.85191 A19 1.93614 -0.00058 0.00039 0.00044 0.00084 1.93698 A20 1.93066 0.00042 0.00570 -0.00117 0.00452 1.93519 A21 1.95925 0.00063 -0.00986 0.00070 -0.00916 1.95009 A22 1.87997 -0.00014 -0.00056 0.00026 -0.00029 1.87968 A23 1.87765 0.00010 0.00310 -0.00001 0.00310 1.88076 A24 1.87701 -0.00047 0.00149 -0.00023 0.00126 1.87827 A25 2.10758 -0.01441 -0.04092 -0.02171 -0.06264 2.04494 A26 1.92707 -0.00853 -0.04296 -0.01884 -0.06214 1.86493 A27 1.94254 0.00164 -0.00121 -0.01027 -0.01225 1.93028 A28 1.91755 0.00276 0.00171 0.02262 0.02461 1.94216 A29 1.92611 0.00092 -0.00208 -0.00262 -0.00539 1.92072 A30 1.86695 0.00551 0.04759 0.00732 0.05521 1.92215 A31 1.88155 -0.00194 -0.00099 0.00334 0.00245 1.88400 A32 1.94755 -0.00234 -0.00937 -0.00211 -0.01141 1.93614 A33 1.96177 -0.00094 -0.03393 -0.00134 -0.03525 1.92651 A34 1.88708 0.00193 0.03569 0.00242 0.03811 1.92519 A35 1.90024 0.00078 -0.00765 0.00005 -0.00753 1.89271 A36 1.87712 0.00074 0.00879 0.00200 0.01083 1.88795 A37 1.88721 -0.00002 0.00788 -0.00084 0.00699 1.89420 D1 3.12697 0.00106 0.04041 0.00087 0.04127 -3.11494 D2 -1.10785 0.00049 0.07789 0.00297 0.08088 -1.02696 D3 0.85792 -0.00172 0.07160 -0.00667 0.06492 0.92284 D4 -1.08153 0.00133 0.04642 0.00081 0.04722 -1.03431 D5 0.96684 0.00077 0.08390 0.00290 0.08683 1.05366 D6 2.93260 -0.00145 0.07761 -0.00674 0.07086 3.00347 D7 1.00776 0.00130 0.04785 0.00004 0.04788 1.05564 D8 3.05612 0.00074 0.08533 0.00214 0.08749 -3.13957 D9 -1.26130 -0.00148 0.07904 -0.00750 0.07153 -1.18977 D10 3.08565 0.00075 -0.08682 -0.02612 -0.11295 2.97270 D11 -1.01735 0.00249 -0.11027 -0.02416 -0.13445 -1.15180 D12 0.97565 0.00224 -0.09742 -0.02537 -0.12282 0.85283 D13 1.04313 -0.00241 -0.12400 -0.03069 -0.15464 0.88849 D14 -3.05988 -0.00066 -0.14746 -0.02873 -0.17614 3.04717 D15 -1.06688 -0.00091 -0.13461 -0.02994 -0.16451 -1.23139 D16 -0.92273 -0.00565 -0.12684 -0.02792 -0.15478 -1.07751 D17 1.25745 -0.00391 -0.15030 -0.02596 -0.17628 1.08118 D18 -3.03273 -0.00416 -0.13745 -0.02717 -0.16465 3.08580 D19 1.46409 -0.00474 -0.19376 0.03107 -0.16288 1.30121 D20 -0.79436 -0.00507 -0.17599 0.02705 -0.14886 -0.94322 D21 -2.80994 -0.00530 -0.18916 0.02733 -0.16173 -2.97167 D22 -3.09698 0.00042 -0.02452 -0.00785 -0.03239 -3.12937 D23 -1.01181 0.00015 -0.02122 -0.00800 -0.02924 -1.04105 D24 1.08488 0.00027 -0.02205 -0.00863 -0.03069 1.05419 D25 1.00713 -0.00000 0.00426 -0.00560 -0.00132 1.00581 D26 3.09230 -0.00028 0.00755 -0.00574 0.00183 3.09413 D27 -1.09420 -0.00016 0.00672 -0.00637 0.00038 -1.09382 D28 -1.00876 -0.00007 -0.00851 -0.00700 -0.01552 -1.02428 D29 1.07641 -0.00035 -0.00521 -0.00715 -0.01237 1.06404 D30 -3.11008 -0.00022 -0.00604 -0.00778 -0.01382 -3.12390 D31 -3.05125 0.00220 0.21726 -0.40716 -0.19040 3.04153 D32 -0.90586 -0.00150 0.18514 -0.43094 -0.24541 -1.15127 D33 1.17685 -0.00109 0.18425 -0.41857 -0.23421 0.94264 D34 -0.94523 -0.00121 -0.08225 -0.03707 -0.11909 -1.06432 D35 1.19529 -0.00262 -0.12184 -0.03954 -0.16120 1.03409 D36 -3.00613 -0.00195 -0.11022 -0.03980 -0.14978 3.12728 D37 -3.10017 0.00197 -0.05132 -0.00919 -0.06068 3.12234 D38 -0.95965 0.00056 -0.09091 -0.01166 -0.10279 -1.06243 D39 1.12212 0.00123 -0.07929 -0.01192 -0.09136 1.03075 D40 1.14073 0.00064 -0.07739 -0.01597 -0.09338 1.04735 D41 -3.00193 -0.00077 -0.11698 -0.01844 -0.13549 -3.13742 D42 -0.92017 -0.00010 -0.10536 -0.01870 -0.12407 -1.04423 Item Value Threshold Converged? Maximum Force 0.014414 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.822838 0.001800 NO RMS Displacement 0.226077 0.001200 NO Predicted change in Energy=-1.240080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634284 0.632322 -0.157378 2 6 0 0.229455 0.155608 1.237109 3 6 0 1.417169 0.045100 2.197670 4 6 0 1.013126 -0.201475 3.652690 5 1 0 1.892511 -0.260200 4.298284 6 1 0 0.381325 0.609890 4.024552 7 1 0 0.454874 -1.132885 3.764887 8 1 0 2.088107 -0.747347 1.850270 9 1 0 1.987952 0.976041 2.132943 10 1 0 -0.478031 0.881388 1.648403 11 8 0 -0.562960 -1.048676 1.178786 12 6 0 0.121108 -2.264824 0.880658 13 6 0 -0.892038 -3.384531 1.019517 14 1 0 -1.284233 -3.431832 2.037748 15 1 0 -1.727650 -3.228349 0.334403 16 1 0 -0.428586 -4.345738 0.788122 17 1 0 0.519235 -2.242927 -0.139857 18 1 0 0.960672 -2.428001 1.567553 19 1 0 -0.245917 0.721525 -0.797369 20 1 0 1.109426 1.613869 -0.093514 21 1 0 1.342385 -0.044244 -0.638937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528311 0.000000 3 C 2.550292 1.531520 0.000000 4 C 3.918591 2.564504 1.530076 0.000000 5 H 4.715151 3.508482 2.175256 1.092501 0.000000 6 H 4.189634 2.828299 2.174732 1.093511 1.765125 7 H 4.304917 2.846172 2.183994 1.091677 1.764338 8 H 2.836853 2.155430 1.094905 2.168474 2.503666 9 H 2.682560 2.137274 1.093908 2.155566 2.495217 10 H 2.135444 1.093826 2.143094 2.722739 3.734242 11 O 2.458552 1.442783 2.481003 3.053194 4.047505 12 C 3.119988 2.448936 2.958047 3.568930 4.340110 13 C 4.455317 3.719903 4.299169 4.549186 5.316528 14 H 5.001663 3.975173 4.405928 4.280315 5.026029 15 H 4.552511 4.012020 4.906844 5.261639 6.134152 16 H 5.177330 4.571294 4.967202 5.240153 5.865181 17 H 2.877603 2.780823 3.391959 4.335304 5.051157 18 H 3.528100 2.705348 2.592618 3.050896 3.608958 19 H 1.091925 2.164565 3.491943 4.715946 5.612695 20 H 1.092371 2.161349 2.793791 4.163988 4.838724 21 H 1.091351 2.190457 2.838999 4.307110 4.972467 6 7 8 9 10 6 H 0.000000 7 H 1.763548 0.000000 8 H 3.079399 2.545947 0.000000 9 H 2.508686 3.075897 1.749286 0.000000 10 H 2.541317 3.067102 3.046078 2.514917 0.000000 11 O 3.426500 2.780467 2.751335 3.393677 1.988190 12 C 4.267993 3.116322 2.666828 3.944177 3.293486 13 C 5.158206 3.797517 4.065238 5.343094 4.331854 14 H 4.801769 3.360455 4.314427 5.490501 4.405158 15 H 5.726871 4.574123 4.797210 5.892142 4.492001 16 H 5.974001 4.468116 4.517779 5.997461 5.297677 17 H 5.049741 4.059970 2.942571 4.205295 3.735472 18 H 3.949844 2.600276 2.043438 3.600344 3.609496 19 H 4.863828 4.974347 3.822989 3.693464 2.461957 20 H 4.300764 4.781251 3.211145 2.477043 2.467959 21 H 4.806211 4.622390 2.691953 3.023418 3.066371 11 12 13 14 15 11 O 0.000000 12 C 1.426831 0.000000 13 C 2.364293 1.516407 0.000000 14 H 2.633910 2.162348 1.092175 0.000000 15 H 2.611601 2.155152 1.091797 1.771837 0.000000 16 H 3.322845 2.154282 1.091903 1.768876 1.772565 17 H 2.082354 1.095644 2.153857 3.067238 2.498893 18 H 2.091682 1.096959 2.155883 2.503669 3.064032 19 H 2.671950 3.445107 4.536325 5.134818 4.367830 20 H 3.391868 4.119472 5.498064 5.977540 5.628427 21 H 2.818393 2.954939 4.347487 5.053664 4.528910 16 17 18 19 20 16 H 0.000000 17 H 2.486227 0.000000 18 H 2.493044 1.773236 0.000000 19 H 5.312655 3.131414 4.119251 0.000000 20 H 6.217692 3.901968 4.372412 1.768798 0.000000 21 H 4.865768 2.400181 3.270566 1.770368 1.760993 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 0.939063 2.017403 -0.098578 2 6 0 0.792301 0.583061 0.408236 3 6 0 1.513960 -0.438468 -0.475640 4 6 0 1.580805 -1.841443 0.131258 5 1 0 2.114298 -2.528543 -0.529680 6 1 0 2.106688 -1.826709 1.089900 7 1 0 0.585347 -2.253763 0.306799 8 1 0 1.028693 -0.471683 -1.456573 9 1 0 2.529198 -0.071084 -0.651585 10 1 0 1.225123 0.534989 1.411634 11 8 0 -0.588611 0.243056 0.651345 12 6 0 -1.410961 0.002761 -0.489639 13 6 0 -2.755372 -0.469506 0.029026 14 1 0 -2.650398 -1.395171 0.599089 15 1 0 -3.199695 0.287508 0.678277 16 1 0 -3.437643 -0.657221 -0.802552 17 1 0 -1.535530 0.920433 -1.075127 18 1 0 -0.970276 -0.758859 -1.144659 19 1 0 0.432709 2.710955 0.575879 20 1 0 1.995294 2.292984 -0.139853 21 1 0 0.526311 2.148866 -1.100277 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1090698 1.8183145 1.3030892 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 335.4083654722 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.75D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997404 -0.006671 0.000698 0.071696 Ang= -8.26 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998853 -0.023631 -0.009218 -0.040624 Ang= -5.49 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. Inv3: Mode=1 IEnd= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1324 705. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1398 984. Error on total polarization charges = 0.01439 SCF Done: E(RB3LYP) = -312.392759829 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033430 -0.000143093 -0.000074953 2 6 -0.000257531 0.000302944 -0.001272289 3 6 -0.000326430 0.000108446 0.000506332 4 6 0.000471482 -0.000334700 -0.000227844 5 1 0.000033937 0.000028163 -0.000052180 6 1 -0.000086842 -0.000013187 -0.000078967 7 1 -0.000119079 -0.000248887 -0.000289326 8 1 0.001029740 0.002034654 0.000831852 9 1 -0.000395386 0.000208332 -0.000436355 10 1 0.000395851 0.000726557 0.000408174 11 8 0.002783483 0.001158260 0.002871867 12 6 -0.003119605 -0.001393477 0.000181828 13 6 0.000415742 -0.001493053 -0.000567146 14 1 0.000149470 0.000367616 -0.000042766 15 1 -0.000312677 -0.000649555 -0.000096162 16 1 -0.000025438 -0.000438618 -0.000457539 17 1 0.001012056 0.000483804 -0.000255305 18 1 -0.002073742 0.000221931 -0.001145285 19 1 0.000070039 -0.000177533 -0.000114910 20 1 -0.000219409 0.000269153 0.000094269 21 1 0.000607770 -0.001017754 0.000216705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119605 RMS 0.000902827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006556473 RMS 0.001212563 Search for a local minimum. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 12 DE= 2.38D-04 DEPred=-1.24D-03 R=-1.92D-01 Trust test=-1.92D-01 RLast= 8.31D-01 DXMaxT set to 1.97D-01 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54950. Iteration 1 RMS(Cart)= 0.10778492 RMS(Int)= 0.01163792 Iteration 2 RMS(Cart)= 0.03605307 RMS(Int)= 0.00057789 Iteration 3 RMS(Cart)= 0.00086768 RMS(Int)= 0.00000430 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88809 -0.00033 0.00021 0.00000 0.00021 2.88830 R2 2.06344 -0.00000 -0.00053 0.00000 -0.00053 2.06291 R3 2.06428 0.00015 -0.00062 0.00000 -0.00062 2.06367 R4 2.06235 0.00093 -0.00104 0.00000 -0.00104 2.06131 R5 2.89415 0.00050 0.00136 0.00000 0.00136 2.89552 R6 2.06703 0.00038 -0.00050 0.00000 -0.00050 2.06653 R7 2.72646 0.00208 0.00072 0.00000 0.00072 2.72719 R8 2.89142 -0.00060 -0.00027 0.00000 -0.00027 2.89115 R9 2.06907 -0.00111 0.00013 0.00000 0.00013 2.06920 R10 2.06719 -0.00000 0.00006 0.00000 0.00006 2.06724 R11 2.06453 -0.00000 -0.00057 0.00000 -0.00057 2.06395 R12 2.06644 0.00001 -0.00042 0.00000 -0.00042 2.06601 R13 2.06297 0.00024 -0.00077 0.00000 -0.00077 2.06220 R14 2.69632 0.00108 0.00675 0.00000 0.00675 2.70307 R15 2.86559 0.00137 -0.00015 0.00000 -0.00015 2.86544 R16 2.07047 0.00062 -0.00424 0.00000 -0.00424 2.06622 R17 2.07295 -0.00234 0.00008 0.00000 0.00008 2.07303 R18 2.06391 -0.00011 -0.00005 0.00000 -0.00005 2.06386 R19 2.06320 0.00021 0.00008 0.00000 0.00008 2.06327 R20 2.06340 0.00047 -0.00013 0.00000 -0.00013 2.06327 A1 1.92490 0.00031 0.00033 0.00000 0.00033 1.92523 A2 1.92000 0.00003 0.00129 0.00000 0.00129 1.92128 A3 1.96179 -0.00113 0.00025 0.00000 0.00025 1.96204 A4 1.88755 -0.00003 -0.00008 0.00000 -0.00008 1.88747 A5 1.89130 0.00031 -0.00152 0.00000 -0.00152 1.88978 A6 1.87614 0.00054 -0.00033 0.00000 -0.00033 1.87581 A7 1.97073 -0.00160 0.00058 0.00000 0.00059 1.97132 A8 1.88331 0.00162 0.00051 0.00000 0.00052 1.88383 A9 1.94868 -0.00182 0.00046 0.00000 0.00047 1.94915 A10 1.88983 -0.00127 0.00288 0.00000 0.00287 1.89270 A11 1.97258 0.00389 -0.00698 0.00000 -0.00698 1.96560 A12 1.78626 -0.00079 0.00326 0.00000 0.00325 1.78951 A13 1.98588 -0.00031 -0.00112 0.00000 -0.00112 1.98476 A14 1.90545 0.00143 0.00004 0.00000 0.00005 1.90550 A15 1.88192 -0.00087 0.00125 0.00000 0.00125 1.88317 A16 1.92506 -0.00068 -0.00287 0.00000 -0.00287 1.92219 A17 1.90837 0.00092 0.00141 0.00000 0.00141 1.90978 A18 1.85191 -0.00050 0.00157 0.00000 0.00157 1.85348 A19 1.93698 0.00002 -0.00019 0.00000 -0.00019 1.93679 A20 1.93519 0.00001 0.00148 0.00000 0.00148 1.93666 A21 1.95009 -0.00045 -0.00182 0.00000 -0.00182 1.94827 A22 1.87968 0.00008 -0.00023 0.00000 -0.00023 1.87945 A23 1.88076 0.00021 0.00045 0.00000 0.00045 1.88121 A24 1.87827 0.00016 0.00035 0.00000 0.00035 1.87861 A25 2.04494 0.00656 0.00596 0.00000 0.00596 2.05089 A26 1.86493 0.00419 0.00426 0.00000 0.00427 1.86921 A27 1.93028 -0.00144 0.00589 0.00000 0.00591 1.93619 A28 1.94216 -0.00145 -0.01234 0.00000 -0.01234 1.92982 A29 1.92072 -0.00068 0.00151 0.00000 0.00153 1.92225 A30 1.92215 -0.00086 0.00277 0.00000 0.00276 1.92492 A31 1.88400 0.00021 -0.00203 0.00000 -0.00203 1.88197 A32 1.93614 -0.00066 -0.00024 0.00000 -0.00024 1.93590 A33 1.92651 0.00096 -0.00423 0.00000 -0.00422 1.92229 A34 1.92519 0.00013 0.00388 0.00000 0.00388 1.92907 A35 1.89271 -0.00012 -0.00119 0.00000 -0.00118 1.89153 A36 1.88795 0.00028 0.00016 0.00000 0.00016 1.88811 A37 1.89420 -0.00061 0.00164 0.00000 0.00164 1.89584 D1 -3.11494 0.00108 0.00543 0.00000 0.00543 -3.10951 D2 -1.02696 -0.00040 0.00973 0.00000 0.00973 -1.01724 D3 0.92284 -0.00136 0.01413 0.00000 0.01412 0.93696 D4 -1.03431 0.00126 0.00634 0.00000 0.00634 -1.02797 D5 1.05366 -0.00022 0.01064 0.00000 0.01064 1.06431 D6 3.00347 -0.00118 0.01504 0.00000 0.01504 3.01851 D7 1.05564 0.00122 0.00697 0.00000 0.00697 1.06261 D8 -3.13957 -0.00025 0.01127 0.00000 0.01127 -3.12830 D9 -1.18977 -0.00121 0.01567 0.00000 0.01567 -1.17410 D10 2.97270 0.00092 0.00169 0.00000 0.00169 2.97439 D11 -1.15180 0.00090 -0.00281 0.00000 -0.00281 -1.15461 D12 0.85283 0.00059 -0.00027 0.00000 -0.00027 0.85256 D13 0.88849 0.00074 -0.00127 0.00000 -0.00126 0.88722 D14 3.04717 0.00072 -0.00577 0.00000 -0.00576 3.04141 D15 -1.23139 0.00041 -0.00322 0.00000 -0.00322 -1.23461 D16 -1.07751 0.00037 -0.00317 0.00000 -0.00317 -1.08068 D17 1.08118 0.00035 -0.00767 0.00000 -0.00767 1.07351 D18 3.08580 0.00003 -0.00512 0.00000 -0.00513 3.08068 D19 1.30121 -0.00195 -0.04526 0.00000 -0.04526 1.25595 D20 -0.94322 -0.00147 -0.04060 0.00000 -0.04060 -0.98382 D21 -2.97167 -0.00128 -0.04269 0.00000 -0.04269 -3.01436 D22 -3.12937 0.00058 0.00074 0.00000 0.00074 -3.12863 D23 -1.04105 0.00069 0.00131 0.00000 0.00131 -1.03975 D24 1.05419 0.00060 0.00153 0.00000 0.00153 1.05571 D25 1.00581 -0.00055 0.00368 0.00000 0.00369 1.00950 D26 3.09413 -0.00044 0.00425 0.00000 0.00425 3.09838 D27 -1.09382 -0.00053 0.00447 0.00000 0.00447 -1.08935 D28 -1.02428 -0.00009 0.00261 0.00000 0.00261 -1.02167 D29 1.06404 0.00002 0.00317 0.00000 0.00317 1.06721 D30 -3.12390 -0.00007 0.00339 0.00000 0.00339 -3.12051 D31 3.04153 0.00118 0.25573 0.00000 0.25575 -2.98590 D32 -1.15127 0.00209 0.26362 0.00000 0.26360 -0.88767 D33 0.94264 0.00044 0.25684 0.00000 0.25684 1.19948 D34 -1.06432 0.00001 0.00824 0.00000 0.00824 -1.05608 D35 1.03409 0.00006 0.00384 0.00000 0.00384 1.03793 D36 3.12728 0.00001 0.00565 0.00000 0.00565 3.13292 D37 3.12234 -0.00038 -0.00235 0.00000 -0.00234 3.11999 D38 -1.06243 -0.00033 -0.00675 0.00000 -0.00675 -1.06918 D39 1.03075 -0.00038 -0.00494 0.00000 -0.00494 1.02582 D40 1.04735 0.00031 -0.00251 0.00000 -0.00251 1.04484 D41 -3.13742 0.00037 -0.00691 0.00000 -0.00691 3.13885 D42 -1.04423 0.00031 -0.00510 0.00000 -0.00510 -1.04933 Item Value Threshold Converged? Maximum Force 0.006556 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.474714 0.001800 NO RMS Displacement 0.141612 0.001200 NO Predicted change in Energy=-3.922200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565338 0.557004 -0.144514 2 6 0 0.219360 0.136217 1.283532 3 6 0 1.443832 0.079448 2.202884 4 6 0 1.095715 -0.111214 3.680435 5 1 0 1.998289 -0.132240 4.295101 6 1 0 0.466233 0.706024 4.042581 7 1 0 0.555648 -1.044325 3.849254 8 1 0 2.109647 -0.721942 1.866081 9 1 0 2.001542 1.012218 2.077987 10 1 0 -0.484246 0.868471 1.689257 11 8 0 -0.550184 -1.084409 1.307990 12 6 0 0.129759 -2.300659 0.984782 13 6 0 -0.925605 -3.382628 0.863127 14 1 0 -1.467876 -3.505872 1.803095 15 1 0 -1.643636 -3.121389 0.083195 16 1 0 -0.465541 -4.339181 0.607294 17 1 0 0.679043 -2.203169 0.044408 18 1 0 0.851038 -2.559352 1.769797 19 1 0 -0.339647 0.614670 -0.752270 20 1 0 1.036256 1.542290 -0.141415 21 1 0 1.257249 -0.135250 -0.626063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528424 0.000000 3 C 2.551488 1.532241 0.000000 4 C 3.918935 2.564052 1.529933 0.000000 5 H 4.715780 3.508019 2.174765 1.092198 0.000000 6 H 4.190918 2.828070 2.175497 1.093288 1.764554 7 H 4.302852 2.844239 2.182263 1.091269 1.764055 8 H 2.839557 2.156150 1.094975 2.166316 2.502056 9 H 2.685035 2.138857 1.093938 2.156493 2.495073 10 H 2.135733 1.093559 2.145660 2.724124 3.735616 11 O 2.459348 1.443164 2.476187 3.047062 4.040318 12 C 3.103430 2.456755 2.979173 3.604620 4.376261 13 C 4.331160 3.724238 4.403992 4.767085 5.558113 14 H 4.943086 4.047409 4.635989 4.649742 5.441120 15 H 4.296742 3.939994 4.926550 5.431881 6.319713 16 H 5.059699 4.577726 5.071085 5.455036 6.112998 17 H 2.768966 2.686905 3.233305 4.215517 4.908925 18 H 3.668499 2.810971 2.739021 3.115090 3.685678 19 H 1.091646 2.164694 3.492878 4.715511 5.612466 20 H 1.092045 2.162137 2.793164 4.164631 4.838619 21 H 1.090800 2.190311 2.843212 4.309594 4.976646 6 7 8 9 10 6 H 0.000000 7 H 1.763262 0.000000 8 H 3.078482 2.540043 0.000000 9 H 2.512083 3.075283 1.750400 0.000000 10 H 2.543214 3.066881 3.047780 2.520103 0.000000 11 O 3.422973 2.771731 2.741816 3.391172 1.990842 12 C 4.301570 3.156733 2.681230 3.959019 3.304040 13 C 5.363135 4.071698 4.159077 5.418371 4.353060 14 H 5.147441 3.786903 4.533532 5.703119 4.485016 15 H 5.897234 4.830553 4.798246 5.861163 4.454503 16 H 6.174423 4.733837 4.615254 6.073460 5.318894 17 H 4.949150 3.979322 2.749392 4.027799 3.673383 18 H 3.997038 2.589731 2.229225 3.764938 3.679598 19 H 4.862961 4.972710 3.826400 3.694533 2.458938 20 H 4.304660 4.779854 3.210756 2.477600 2.473321 21 H 4.809334 4.620295 2.698440 3.030272 3.066100 11 12 13 14 15 11 O 0.000000 12 C 1.430403 0.000000 13 C 2.370792 1.516327 0.000000 14 H 2.636431 2.162086 1.092148 0.000000 15 H 2.616304 2.152065 1.091837 1.771094 0.000000 16 H 3.330418 2.156954 1.091835 1.768904 1.773585 17 H 2.087885 1.093398 2.153211 3.065824 2.497893 18 H 2.086180 1.097002 2.157844 2.504870 3.063317 19 H 2.678781 3.425907 4.351004 4.978118 4.044319 20 H 3.393687 4.105888 5.395629 5.961186 5.383509 21 H 2.812167 2.924902 4.186645 4.968723 4.223175 16 17 18 19 20 16 H 0.000000 17 H 2.487863 0.000000 18 H 2.500517 1.770146 0.000000 19 H 5.138570 3.100425 4.225277 0.000000 20 H 6.116180 3.767040 4.528852 1.768257 0.000000 21 H 4.707676 2.249476 3.432408 1.768724 1.760074 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 0.683231 2.061936 -0.099698 2 6 0 0.735455 0.621868 0.409767 3 6 0 1.582308 -0.295689 -0.478315 4 6 0 1.839243 -1.675533 0.130545 5 1 0 2.456250 -2.286403 -0.532052 6 1 0 2.362737 -1.589903 1.086525 7 1 0 0.908128 -2.215395 0.310661 8 1 0 1.097427 -0.398888 -1.454640 9 1 0 2.537752 0.203876 -0.663414 10 1 0 1.173921 0.634743 1.411493 11 8 0 -0.585583 0.094187 0.652943 12 6 0 -1.395614 -0.209700 -0.486161 13 6 0 -2.786370 -0.527383 0.027769 14 1 0 -2.766262 -1.386709 0.701521 15 1 0 -3.190182 0.328090 0.572939 16 1 0 -3.457075 -0.760416 -0.801661 17 1 0 -1.433673 0.637910 -1.175819 18 1 0 -0.986355 -1.068738 -1.032030 19 1 0 0.097530 2.683386 0.580336 20 1 0 1.691914 2.476629 -0.155816 21 1 0 0.243033 2.135331 -1.095029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2321212 1.7501466 1.2878894 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 334.8643646337 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.75D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999563 -0.003375 0.000531 0.029366 Ang= -3.39 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999103 0.003499 -0.000095 -0.042206 Ang= 4.85 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. Inv3: Mode=1 IEnd= 6714048. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1252 422. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1328 325. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -312.393317837 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415290 -0.000085704 0.000055641 2 6 0.001258146 -0.001812707 -0.000584529 3 6 -0.000690829 0.000090163 0.000367694 4 6 0.000453051 -0.000162608 -0.000365327 5 1 0.000191072 -0.000009380 0.000081571 6 1 -0.000162711 0.000150019 -0.000061933 7 1 -0.000288277 -0.000466595 -0.000230297 8 1 0.000683408 0.001290754 0.000193217 9 1 -0.000174217 0.000175869 -0.000281114 10 1 0.000214686 0.000500836 0.000574967 11 8 0.000861170 0.000392918 0.000384188 12 6 -0.002530515 0.000898557 0.001830704 13 6 -0.000103913 -0.000437747 -0.000257724 14 1 0.000075911 0.000207402 0.000086667 15 1 -0.000285721 -0.000876530 -0.000222636 16 1 0.000308380 -0.000227088 -0.000261963 17 1 0.000593645 0.000590994 -0.000888958 18 1 -0.000580485 0.000285293 -0.000639160 19 1 -0.000165060 -0.000123350 -0.000142969 20 1 -0.000166241 0.000414332 0.000258155 21 1 0.000923792 -0.000795428 0.000103805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530515 RMS 0.000654142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003223763 RMS 0.000662921 Search for a local minimum. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 12 15 ITU= 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00294 0.00311 0.00346 0.00423 Eigenvalues --- 0.01893 0.03229 0.03616 0.04632 0.05076 Eigenvalues --- 0.05314 0.05404 0.05427 0.05485 0.05577 Eigenvalues --- 0.05613 0.05873 0.06994 0.07473 0.08377 Eigenvalues --- 0.10434 0.11957 0.12714 0.13922 0.15682 Eigenvalues --- 0.15959 0.16002 0.16005 0.16033 0.16052 Eigenvalues --- 0.16097 0.16466 0.17404 0.20782 0.22072 Eigenvalues --- 0.23034 0.28005 0.28367 0.28958 0.29063 Eigenvalues --- 0.29235 0.31548 0.31899 0.31953 0.31992 Eigenvalues --- 0.32109 0.32123 0.32131 0.32141 0.32160 Eigenvalues --- 0.32188 0.32246 0.32579 0.33634 0.38076 Eigenvalues --- 0.42008 0.45116 RFO step: Lambda=-1.51248561D-03 EMin= 1.95644992D-03 Quartic linear search produced a step of 0.00926. Iteration 1 RMS(Cart)= 0.08783870 RMS(Int)= 0.00382070 Iteration 2 RMS(Cart)= 0.00472838 RMS(Int)= 0.00024582 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00024572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88830 -0.00038 -0.00000 -0.00231 -0.00231 2.88600 R2 2.06291 0.00021 0.00000 0.00203 0.00204 2.06495 R3 2.06367 0.00030 0.00000 0.00410 0.00410 2.06777 R4 2.06131 0.00105 0.00001 0.00973 0.00974 2.07105 R5 2.89552 -0.00021 -0.00001 -0.00559 -0.00560 2.88992 R6 2.06653 0.00041 0.00000 0.00514 0.00514 2.07167 R7 2.72719 0.00018 -0.00001 -0.00523 -0.00523 2.72195 R8 2.89115 -0.00054 0.00000 -0.00341 -0.00341 2.88774 R9 2.06920 -0.00059 -0.00000 -0.00174 -0.00175 2.06746 R10 2.06724 0.00009 -0.00000 0.00134 0.00134 2.06858 R11 2.06395 0.00020 0.00000 0.00304 0.00304 2.06700 R12 2.06601 0.00019 0.00000 0.00290 0.00290 2.06892 R13 2.06220 0.00051 0.00001 0.00412 0.00413 2.06633 R14 2.70307 -0.00150 -0.00005 -0.02539 -0.02544 2.67763 R15 2.86544 0.00101 0.00000 0.01424 0.01424 2.87968 R16 2.06622 0.00111 0.00003 0.01778 0.01781 2.08403 R17 2.07303 -0.00091 -0.00000 -0.00798 -0.00798 2.06505 R18 2.06386 0.00001 0.00000 0.00056 0.00056 2.06442 R19 2.06327 0.00014 -0.00000 -0.00133 -0.00134 2.06194 R20 2.06327 0.00039 0.00000 0.00498 0.00498 2.06825 A1 1.92523 0.00021 -0.00000 0.00486 0.00487 1.93010 A2 1.92128 -0.00031 -0.00001 -0.01296 -0.01302 1.90826 A3 1.96204 -0.00072 -0.00000 -0.00972 -0.00978 1.95226 A4 1.88747 0.00009 0.00000 0.00245 0.00246 1.88993 A5 1.88978 0.00033 0.00001 0.01206 0.01209 1.90187 A6 1.87581 0.00044 0.00000 0.00404 0.00392 1.87973 A7 1.97132 -0.00115 -0.00000 -0.01301 -0.01404 1.95729 A8 1.88383 0.00101 -0.00000 -0.00001 -0.00049 1.88333 A9 1.94915 -0.00059 -0.00000 0.01967 0.01913 1.96829 A10 1.89270 -0.00067 -0.00002 -0.03478 -0.03470 1.85800 A11 1.96560 0.00210 0.00005 0.04553 0.04551 2.01110 A12 1.78951 -0.00067 -0.00002 -0.02255 -0.02193 1.76758 A13 1.98476 -0.00034 0.00001 0.00781 0.00758 1.99235 A14 1.90550 0.00077 -0.00000 0.01954 0.01928 1.92478 A15 1.88317 -0.00045 -0.00001 -0.02354 -0.02347 1.85970 A16 1.92219 -0.00028 0.00002 0.01131 0.01097 1.93316 A17 1.90978 0.00066 -0.00001 0.00030 0.00031 1.91009 A18 1.85348 -0.00037 -0.00001 -0.01798 -0.01783 1.83564 A19 1.93679 0.00007 0.00000 0.00062 0.00062 1.93741 A20 1.93666 -0.00009 -0.00001 -0.00559 -0.00560 1.93106 A21 1.94827 -0.00043 0.00001 0.00025 0.00026 1.94853 A22 1.87945 0.00009 0.00000 0.00309 0.00309 1.88254 A23 1.88121 0.00019 -0.00000 0.00198 0.00198 1.88319 A24 1.87861 0.00019 -0.00000 -0.00006 -0.00007 1.87854 A25 2.05089 0.00030 -0.00005 -0.00445 -0.00450 2.04640 A26 1.86921 0.00322 -0.00003 0.08007 0.07990 1.94911 A27 1.93619 -0.00131 -0.00004 -0.02832 -0.02890 1.90729 A28 1.92982 -0.00109 0.00009 -0.01216 -0.01210 1.91772 A29 1.92225 -0.00032 -0.00001 -0.00552 -0.00565 1.91660 A30 1.92492 -0.00078 -0.00002 -0.02403 -0.02423 1.90068 A31 1.88197 0.00025 0.00002 -0.01067 -0.01117 1.87080 A32 1.93590 -0.00044 0.00000 -0.00685 -0.00728 1.92862 A33 1.92229 0.00135 0.00003 0.04890 0.04893 1.97122 A34 1.92907 -0.00047 -0.00003 -0.03053 -0.03053 1.89854 A35 1.89153 -0.00025 0.00001 0.00469 0.00430 1.89583 A36 1.88811 0.00031 -0.00000 -0.00228 -0.00270 1.88541 A37 1.89584 -0.00052 -0.00001 -0.01442 -0.01400 1.88183 D1 -3.10951 0.00061 -0.00004 0.00651 0.00640 -3.10311 D2 -1.01724 -0.00026 -0.00007 -0.04495 -0.04505 -1.06229 D3 0.93696 -0.00080 -0.00011 -0.06178 -0.06179 0.87517 D4 -1.02797 0.00066 -0.00005 0.00443 0.00428 -1.02369 D5 1.06431 -0.00021 -0.00008 -0.04703 -0.04718 1.01713 D6 3.01851 -0.00075 -0.00011 -0.06386 -0.06391 2.95459 D7 1.06261 0.00052 -0.00005 -0.00571 -0.00579 1.05682 D8 -3.12830 -0.00035 -0.00009 -0.05717 -0.05725 3.09763 D9 -1.17410 -0.00088 -0.00012 -0.07400 -0.07399 -1.24809 D10 2.97439 0.00056 -0.00001 0.08893 0.08897 3.06336 D11 -1.15461 0.00053 0.00002 0.12393 0.12418 -1.03043 D12 0.85256 0.00026 0.00000 0.10030 0.10038 0.95294 D13 0.88722 0.00047 0.00001 0.12058 0.12019 1.00741 D14 3.04141 0.00044 0.00004 0.15558 0.15540 -3.08638 D15 -1.23461 0.00017 0.00002 0.13195 0.13160 -1.10301 D16 -1.08068 0.00055 0.00002 0.14399 0.14416 -0.93652 D17 1.07351 0.00053 0.00006 0.17900 0.17937 1.25288 D18 3.08068 0.00026 0.00004 0.15536 0.15558 -3.04693 D19 1.25595 -0.00083 0.00034 0.02440 0.02543 1.28137 D20 -0.98382 -0.00051 0.00031 -0.01250 -0.01283 -0.99665 D21 -3.01436 -0.00028 0.00032 0.02064 0.02091 -2.99345 D22 -3.12863 0.00026 -0.00001 0.02321 0.02324 -3.10539 D23 -1.03975 0.00036 -0.00001 0.02381 0.02384 -1.01591 D24 1.05571 0.00025 -0.00001 0.02010 0.02013 1.07584 D25 1.00950 -0.00029 -0.00003 -0.01660 -0.01667 0.99283 D26 3.09838 -0.00019 -0.00003 -0.01599 -0.01607 3.08231 D27 -1.08935 -0.00030 -0.00003 -0.01971 -0.01978 -1.10913 D28 -1.02167 -0.00007 -0.00002 -0.00152 -0.00153 -1.02320 D29 1.06721 0.00004 -0.00002 -0.00091 -0.00094 1.06627 D30 -3.12051 -0.00007 -0.00003 -0.00462 -0.00465 -3.12516 D31 -2.98590 -0.00016 -0.00194 0.00865 0.00709 -2.97882 D32 -0.88767 0.00070 -0.00200 0.03534 0.03288 -0.85479 D33 1.19948 -0.00056 -0.00195 -0.00432 -0.00618 1.19330 D34 -1.05608 -0.00010 -0.00006 0.02572 0.02587 -1.03021 D35 1.03793 0.00019 -0.00003 0.05910 0.05949 1.09742 D36 3.13292 0.00011 -0.00004 0.05313 0.05306 -3.09721 D37 3.11999 -0.00030 0.00002 0.01439 0.01434 3.13433 D38 -1.06918 -0.00001 0.00005 0.04777 0.04795 -1.02123 D39 1.02582 -0.00009 0.00004 0.04179 0.04152 1.06734 D40 1.04484 0.00009 0.00002 0.04598 0.04589 1.09074 D41 3.13885 0.00038 0.00005 0.07936 0.07951 -3.06482 D42 -1.04933 0.00030 0.00004 0.07338 0.07308 -0.97626 Item Value Threshold Converged? Maximum Force 0.003224 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.296152 0.001800 NO RMS Displacement 0.088121 0.001200 NO Predicted change in Energy=-9.351434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603017 0.560846 -0.157525 2 6 0 0.236953 0.145915 1.265914 3 6 0 1.453577 0.128951 2.192318 4 6 0 1.123082 -0.175139 3.652962 5 1 0 2.022516 -0.138393 4.274317 6 1 0 0.411712 0.557213 4.048248 7 1 0 0.675893 -1.166392 3.767320 8 1 0 2.209381 -0.565225 1.813067 9 1 0 1.913345 1.119830 2.121485 10 1 0 -0.450611 0.898108 1.670005 11 8 0 -0.583482 -1.037230 1.308267 12 6 0 0.046456 -2.274089 1.023532 13 6 0 -0.967821 -3.402099 0.878661 14 1 0 -1.551638 -3.511778 1.795484 15 1 0 -1.654548 -3.252021 0.044127 16 1 0 -0.429976 -4.339431 0.705460 17 1 0 0.634071 -2.178254 0.095233 18 1 0 0.746017 -2.527680 1.823827 19 1 0 -0.289119 0.602138 -0.787154 20 1 0 1.056752 1.556387 -0.139337 21 1 0 1.326637 -0.126945 -0.609669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527203 0.000000 3 C 2.536090 1.529277 0.000000 4 C 3.915604 2.566378 1.528129 0.000000 5 H 4.705862 3.509923 2.174829 1.093808 0.000000 6 H 4.210123 2.817994 2.171029 1.094823 1.769086 7 H 4.288714 2.858645 2.182507 1.093452 1.768395 8 H 2.780589 2.166926 1.094052 2.171963 2.504966 9 H 2.687621 2.119152 1.094644 2.155663 2.495943 10 H 2.136292 1.096280 2.119045 2.749634 3.738066 11 O 2.471876 1.440395 2.508213 3.025418 4.049270 12 C 3.121139 2.439560 3.020041 3.532508 4.362753 13 C 4.387043 3.766941 4.478524 4.741507 5.578922 14 H 5.004303 4.105876 4.737479 4.662350 5.504446 15 H 4.435676 4.076335 5.070123 5.496010 6.411708 16 H 5.081785 4.569161 5.071978 5.333018 6.033256 17 H 2.750913 2.632482 3.223748 4.112060 4.853201 18 H 3.672220 2.778223 2.773826 3.003724 3.652813 19 H 1.092723 2.167944 3.483986 4.723675 5.613425 20 H 1.094215 2.153191 2.762546 4.169426 4.825487 21 H 1.095955 2.186247 2.816510 4.267760 4.933325 6 7 8 9 10 6 H 0.000000 7 H 1.766219 0.000000 8 H 3.080181 2.555795 0.000000 9 H 2.506763 3.076829 1.738439 0.000000 10 H 2.552617 3.151175 3.039304 2.416875 0.000000 11 O 3.322673 2.765800 2.877098 3.398290 1.973333 12 C 4.159158 3.025154 2.867372 4.026098 3.275338 13 C 5.256001 4.005562 4.360685 5.503960 4.402898 14 H 5.048404 3.788254 4.777839 5.793460 4.546989 15 H 5.900227 4.862404 5.027720 6.013183 4.616981 16 H 5.988305 4.545999 4.736838 6.107358 5.325654 17 H 4.812334 3.809178 2.834505 4.076714 3.622216 18 H 3.817902 2.373854 2.448015 3.841300 3.632025 19 H 4.886133 4.980179 3.790302 3.684974 2.480183 20 H 4.353193 4.777085 3.105104 2.456755 2.445239 21 H 4.795972 4.545541 2.615526 3.059064 3.066962 11 12 13 14 15 11 O 0.000000 12 C 1.416939 0.000000 13 C 2.434108 1.523861 0.000000 14 H 2.701499 2.163722 1.092445 0.000000 15 H 2.765960 2.192944 1.091131 1.773504 0.000000 16 H 3.360279 2.143315 1.094472 1.769544 1.766183 17 H 2.062965 1.102821 2.162780 3.073510 2.528511 18 H 2.062720 1.092779 2.143639 2.499695 3.074853 19 H 2.676746 3.415242 4.389703 5.018793 4.172526 20 H 3.393047 4.128620 5.451770 6.019429 5.523187 21 H 2.855810 2.986040 4.266884 5.052358 4.368182 16 17 18 19 20 16 H 0.000000 17 H 2.485007 0.000000 18 H 2.432313 1.767108 0.000000 19 H 5.163996 3.059652 4.205294 0.000000 20 H 6.138787 3.765796 4.542044 1.772463 0.000000 21 H 4.749768 2.276928 3.467355 1.781497 1.768518 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 0.767302 2.044624 -0.125601 2 6 0 0.754535 0.611616 0.402295 3 6 0 1.621805 -0.321947 -0.443277 4 6 0 1.728906 -1.744009 0.105764 5 1 0 2.388276 -2.355919 -0.516499 6 1 0 2.137826 -1.735851 1.121321 7 1 0 0.752943 -2.235482 0.145619 8 1 0 1.270082 -0.331643 -1.479205 9 1 0 2.618369 0.129173 -0.483243 10 1 0 1.193674 0.618497 1.406755 11 8 0 -0.574845 0.131309 0.679409 12 6 0 -1.395113 -0.185113 -0.431786 13 6 0 -2.833589 -0.458636 -0.009738 14 1 0 -2.873005 -1.288604 0.699511 15 1 0 -3.316573 0.409146 0.442201 16 1 0 -3.412630 -0.741347 -0.894415 17 1 0 -1.369255 0.649033 -1.152721 18 1 0 -1.002729 -1.067009 -0.944094 19 1 0 0.172192 2.696652 0.518408 20 1 0 1.795836 2.417887 -0.135578 21 1 0 0.380675 2.105789 -1.149269 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196003 1.7414055 1.2757587 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 334.3264322474 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.71D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999846 0.000632 0.005750 0.016543 Ang= 2.01 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. Inv3: Mode=1 IEnd= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1324. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1457 762. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1244 496. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -312.392472244 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195206 -0.002428830 -0.000965317 2 6 -0.005428253 0.006887066 0.002595768 3 6 0.001736375 -0.002478980 0.000211132 4 6 -0.000374746 -0.000359209 0.000562997 5 1 -0.000840831 0.000024131 -0.000520990 6 1 0.000519002 -0.000733195 0.000138474 7 1 0.000486925 0.001060009 0.000045896 8 1 -0.000060913 -0.001812297 0.000362606 9 1 -0.000500009 0.000126835 0.000222131 10 1 0.000536196 0.000481349 -0.001515021 11 8 -0.005033638 -0.000576678 0.002005841 12 6 0.008739651 -0.002629195 -0.009683965 13 6 0.001087185 0.002961661 0.002640918 14 1 -0.000631978 -0.000289091 -0.000199124 15 1 0.000217876 0.002335440 -0.000341035 16 1 -0.000643292 0.000987610 0.000483802 17 1 -0.001731400 -0.002602753 0.002879861 18 1 0.001933660 -0.000949405 0.001541374 19 1 0.000911183 -0.000409249 0.000032320 20 1 -0.000496642 -0.001219310 -0.000546436 21 1 -0.001621555 0.001624089 0.000048769 ------------------------------------------------------------------- Cartesian Forces: Max 0.009683965 RMS 0.002443796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011768118 RMS 0.001977360 Search for a local minimum. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 12 16 15 DE= 8.46D-04 DEPred=-9.35D-04 R=-9.04D-01 Trust test=-9.04D-01 RLast= 4.87D-01 DXMaxT set to 9.83D-02 ITU= -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00294 0.00325 0.00346 0.00496 Eigenvalues --- 0.02468 0.03505 0.03992 0.04716 0.05164 Eigenvalues --- 0.05352 0.05407 0.05420 0.05512 0.05663 Eigenvalues --- 0.05668 0.05831 0.06805 0.07373 0.08515 Eigenvalues --- 0.11761 0.12652 0.13877 0.15056 0.15691 Eigenvalues --- 0.15968 0.16003 0.16012 0.16033 0.16059 Eigenvalues --- 0.16147 0.16518 0.20031 0.21240 0.22016 Eigenvalues --- 0.23136 0.28287 0.28856 0.28945 0.29116 Eigenvalues --- 0.29888 0.31788 0.31907 0.31972 0.31992 Eigenvalues --- 0.32111 0.32131 0.32140 0.32143 0.32164 Eigenvalues --- 0.32231 0.32417 0.32571 0.33849 0.38022 Eigenvalues --- 0.42328 0.45157 RFO step: Lambda=-2.53613393D-04 EMin= 2.23440080D-03 Quartic linear search produced a step of -0.68214. Iteration 1 RMS(Cart)= 0.05401897 RMS(Int)= 0.00171564 Iteration 2 RMS(Cart)= 0.00255990 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00004521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 0.00067 0.00157 0.00066 0.00224 2.88823 R2 2.06495 -0.00078 -0.00139 0.00040 -0.00099 2.06396 R3 2.06777 -0.00132 -0.00280 0.00014 -0.00266 2.06511 R4 2.07105 -0.00211 -0.00664 0.00036 -0.00628 2.06477 R5 2.88992 0.00143 0.00382 0.00094 0.00476 2.89467 R6 2.07167 -0.00056 -0.00351 0.00043 -0.00308 2.06859 R7 2.72195 -0.00164 0.00357 -0.00233 0.00124 2.72319 R8 2.88774 0.00027 0.00233 -0.00027 0.00206 2.88980 R9 2.06746 0.00098 0.00119 0.00057 0.00176 2.06922 R10 2.06858 -0.00011 -0.00091 0.00058 -0.00033 2.06825 R11 2.06700 -0.00099 -0.00208 0.00020 -0.00188 2.06512 R12 2.06892 -0.00078 -0.00198 0.00028 -0.00170 2.06721 R13 2.06633 -0.00115 -0.00281 0.00057 -0.00225 2.06408 R14 2.67763 0.00469 0.01736 -0.00050 0.01686 2.69448 R15 2.87968 -0.00470 -0.00971 -0.00296 -0.01267 2.86701 R16 2.08403 -0.00357 -0.01215 0.00044 -0.01170 2.07233 R17 2.06505 0.00259 0.00544 0.00045 0.00590 2.07095 R18 2.06442 0.00020 -0.00038 0.00097 0.00059 2.06501 R19 2.06194 0.00045 0.00091 0.00136 0.00227 2.06421 R20 2.06825 -0.00124 -0.00340 0.00026 -0.00314 2.06511 A1 1.93010 0.00015 -0.00332 0.00214 -0.00120 1.92890 A2 1.90826 0.00060 0.00888 0.00119 0.01008 1.91834 A3 1.95226 0.00099 0.00667 -0.00186 0.00482 1.95709 A4 1.88993 -0.00030 -0.00168 -0.00087 -0.00256 1.88737 A5 1.90187 -0.00086 -0.00825 -0.00072 -0.00898 1.89289 A6 1.87973 -0.00063 -0.00268 0.00009 -0.00255 1.87718 A7 1.95729 0.00335 0.00957 -0.00055 0.00903 1.96632 A8 1.88333 -0.00098 0.00034 0.00469 0.00512 1.88845 A9 1.96829 -0.00143 -0.01305 -0.00506 -0.01812 1.95017 A10 1.85800 0.00063 0.02367 0.00175 0.02537 1.88338 A11 2.01110 -0.00375 -0.03104 -0.00233 -0.03347 1.97763 A12 1.76758 0.00231 0.01496 0.00307 0.01799 1.78558 A13 1.99235 0.00010 -0.00517 -0.00079 -0.00590 1.98644 A14 1.92478 0.00009 -0.01315 0.00293 -0.01019 1.91459 A15 1.85970 -0.00004 0.01601 -0.00244 0.01354 1.87325 A16 1.93316 -0.00053 -0.00748 -0.00162 -0.00901 1.92416 A17 1.91009 -0.00012 -0.00021 0.00141 0.00121 1.91130 A18 1.83564 0.00056 0.01217 0.00059 0.01271 1.84835 A19 1.93741 -0.00012 -0.00042 0.00035 -0.00007 1.93733 A20 1.93106 0.00065 0.00382 0.00100 0.00482 1.93588 A21 1.94853 0.00013 -0.00018 -0.00147 -0.00165 1.94688 A22 1.88254 -0.00028 -0.00211 0.00011 -0.00200 1.88054 A23 1.88319 -0.00008 -0.00135 0.00028 -0.00107 1.88212 A24 1.87854 -0.00033 0.00005 -0.00026 -0.00020 1.87834 A25 2.04640 -0.00364 0.00307 -0.00286 0.00021 2.04661 A26 1.94911 -0.01177 -0.05450 -0.00672 -0.06121 1.88790 A27 1.90729 0.00552 0.01972 0.00734 0.02722 1.93451 A28 1.91772 0.00383 0.00826 -0.00138 0.00674 1.92446 A29 1.91660 0.00119 0.00386 0.00154 0.00554 1.92214 A30 1.90068 0.00275 0.01653 -0.00059 0.01587 1.91656 A31 1.87080 -0.00110 0.00762 0.00005 0.00773 1.87853 A32 1.92862 0.00141 0.00497 0.00159 0.00663 1.93525 A33 1.97122 -0.00351 -0.03338 -0.00221 -0.03558 1.93564 A34 1.89854 0.00066 0.02083 0.00037 0.02117 1.91972 A35 1.89583 0.00055 -0.00293 -0.00033 -0.00317 1.89266 A36 1.88541 -0.00040 0.00184 0.00120 0.00309 1.88850 A37 1.88183 0.00140 0.00955 -0.00053 0.00894 1.89077 D1 -3.10311 -0.00205 -0.00437 -0.03064 -0.03501 -3.13812 D2 -1.06229 0.00001 0.03073 -0.02592 0.00484 -1.05744 D3 0.87517 0.00150 0.04215 -0.02212 0.02000 0.89517 D4 -1.02369 -0.00196 -0.00292 -0.02967 -0.03257 -1.05626 D5 1.01713 0.00010 0.03218 -0.02494 0.00728 1.02441 D6 2.95459 0.00159 0.04360 -0.02114 0.02244 2.97703 D7 1.05682 -0.00174 0.00395 -0.02995 -0.02600 1.03081 D8 3.09763 0.00033 0.03905 -0.02522 0.01385 3.11149 D9 -1.24809 0.00181 0.05047 -0.02142 0.02901 -1.21908 D10 3.06336 0.00109 -0.06069 0.06426 0.00356 3.06692 D11 -1.03043 0.00053 -0.08471 0.06386 -0.02091 -1.05134 D12 0.95294 0.00121 -0.06847 0.06468 -0.00380 0.94914 D13 1.00741 0.00006 -0.08198 0.05781 -0.02411 0.98330 D14 -3.08638 -0.00050 -0.10600 0.05741 -0.04858 -3.13496 D15 -1.10301 0.00017 -0.08977 0.05823 -0.03147 -1.13448 D16 -0.93652 -0.00126 -0.09834 0.05417 -0.04417 -0.98069 D17 1.25288 -0.00182 -0.12236 0.05377 -0.06865 1.18423 D18 -3.04693 -0.00115 -0.10612 0.05459 -0.05154 -3.09847 D19 1.28137 -0.00078 -0.01735 -0.02797 -0.04534 1.23603 D20 -0.99665 -0.00070 0.00875 -0.01999 -0.01123 -1.00788 D21 -2.99345 -0.00123 -0.01426 -0.02292 -0.03717 -3.03062 D22 -3.10539 -0.00007 -0.01585 0.00433 -0.01153 -3.11691 D23 -1.01591 -0.00007 -0.01626 0.00536 -0.01091 -1.02682 D24 1.07584 0.00003 -0.01373 0.00473 -0.00901 1.06684 D25 0.99283 0.00017 0.01137 0.00233 0.01370 1.00653 D26 3.08231 0.00016 0.01096 0.00335 0.01432 3.09662 D27 -1.10913 0.00026 0.01349 0.00273 0.01622 -1.09291 D28 -1.02320 -0.00014 0.00105 0.00170 0.00275 -1.02045 D29 1.06627 -0.00014 0.00064 0.00273 0.00337 1.06965 D30 -3.12516 -0.00004 0.00317 0.00210 0.00527 -3.11989 D31 -2.97882 -0.00007 -0.00483 -0.03934 -0.04411 -3.02293 D32 -0.85479 -0.00252 -0.02243 -0.03680 -0.05926 -0.91406 D33 1.19330 0.00162 0.00422 -0.03323 -0.02904 1.16426 D34 -1.03021 0.00075 -0.01765 0.01247 -0.00524 -1.03545 D35 1.09742 0.00003 -0.04058 0.01165 -0.02905 1.06837 D36 -3.09721 0.00001 -0.03619 0.00984 -0.02639 -3.12359 D37 3.13433 0.00077 -0.00978 0.00660 -0.00314 3.13119 D38 -1.02123 0.00005 -0.03271 0.00578 -0.02695 -1.04818 D39 1.06734 0.00003 -0.02832 0.00397 -0.02429 1.04304 D40 1.09074 -0.00018 -0.03131 0.00600 -0.02524 1.06549 D41 -3.06482 -0.00090 -0.05424 0.00519 -0.04905 -3.11387 D42 -0.97626 -0.00092 -0.04985 0.00338 -0.04639 -1.02265 Item Value Threshold Converged? Maximum Force 0.011768 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.193129 0.001800 NO RMS Displacement 0.054810 0.001200 NO Predicted change in Energy=-3.647547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597339 0.552018 -0.159993 2 6 0 0.227407 0.155455 1.268941 3 6 0 1.441048 0.112831 2.202564 4 6 0 1.087896 -0.179946 3.661356 5 1 0 1.982210 -0.175092 4.289387 6 1 0 0.399648 0.573529 4.055376 7 1 0 0.608041 -1.155123 3.770009 8 1 0 2.165121 -0.620932 1.833373 9 1 0 1.938609 1.085321 2.135037 10 1 0 -0.472356 0.900724 1.660307 11 8 0 -0.559453 -1.051376 1.301123 12 6 0 0.103356 -2.272013 0.978938 13 6 0 -0.938854 -3.372395 0.910194 14 1 0 -1.463040 -3.472522 1.863776 15 1 0 -1.675527 -3.163369 0.131216 16 1 0 -0.459244 -4.327535 0.682345 17 1 0 0.628704 -2.189317 0.019895 18 1 0 0.848217 -2.513310 1.745719 19 1 0 -0.292139 0.574799 -0.793405 20 1 0 1.044604 1.549090 -0.165595 21 1 0 1.320626 -0.136121 -0.604024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528386 0.000000 3 C 2.546843 1.531795 0.000000 4 C 3.921623 2.564486 1.529218 0.000000 5 H 4.716307 3.508803 2.174991 1.092815 0.000000 6 H 4.220058 2.822885 2.174781 1.093921 1.766268 7 H 4.284783 2.849182 2.181397 1.092263 1.765944 8 H 2.794148 2.162429 1.094985 2.167119 2.502846 9 H 2.711196 2.131429 1.094469 2.157374 2.496351 10 H 2.139938 1.094651 2.139143 2.757976 3.754243 11 O 2.458435 1.441049 2.483944 3.007299 4.019658 12 C 3.084856 2.447875 2.995691 3.541389 4.345831 13 C 4.348127 3.732906 4.413724 4.676360 5.493115 14 H 4.953557 4.046437 4.626366 4.536478 5.350363 15 H 4.365183 3.991261 4.973631 5.385091 6.292792 16 H 5.063195 4.573049 5.063499 5.335789 6.017826 17 H 2.747410 2.686840 3.274727 4.184336 4.910972 18 H 3.618138 2.781192 2.730710 3.028481 3.636407 19 H 1.092199 2.167729 3.491874 4.724302 5.618699 20 H 1.092808 2.160538 2.797889 4.199642 4.868139 21 H 1.092632 2.188182 2.820180 4.271949 4.938085 6 7 8 9 10 6 H 0.000000 7 H 1.764399 0.000000 8 H 3.079113 2.541735 0.000000 9 H 2.513571 3.076221 1.747457 0.000000 10 H 2.569786 3.137611 3.049864 2.464183 0.000000 11 O 3.338578 2.732983 2.809248 3.391342 1.986779 12 C 4.201116 3.048315 2.776149 3.997050 3.295750 13 C 5.220544 3.935444 4.249408 5.445298 4.363466 14 H 4.964197 3.646016 4.614764 5.693745 4.488667 15 H 5.802568 4.742209 4.910387 5.926942 4.505839 16 H 6.011278 4.553785 4.685196 6.095820 5.318954 17 H 4.896008 3.890159 2.847650 4.112533 3.667647 18 H 3.881277 2.449511 2.307166 3.780300 3.661535 19 H 4.897882 4.962630 3.790496 3.716536 2.481816 20 H 4.379987 4.795032 3.156014 2.511421 2.460786 21 H 4.802272 4.547340 2.624713 3.062071 3.068718 11 12 13 14 15 11 O 0.000000 12 C 1.425860 0.000000 13 C 2.384094 1.517157 0.000000 14 H 2.644806 2.162812 1.092757 0.000000 15 H 2.659853 2.162769 1.092330 1.772707 0.000000 16 H 3.335588 2.151663 1.092809 1.770433 1.771545 17 H 2.085227 1.096628 2.156279 3.069512 2.504126 18 H 2.077607 1.095900 2.151685 2.505182 3.065694 19 H 2.665136 3.376678 4.347509 4.981208 4.091771 20 H 3.389201 4.098382 5.414096 5.968519 5.449264 21 H 2.828776 2.923961 4.227478 4.997040 4.322238 16 17 18 19 20 16 H 0.000000 17 H 2.488864 0.000000 18 H 2.476213 1.769640 0.000000 19 H 5.122367 3.024855 4.157401 0.000000 20 H 6.124972 3.766041 4.493861 1.769257 0.000000 21 H 4.731874 2.254694 3.375721 1.772649 1.763050 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 0.739363 2.050056 -0.112261 2 6 0 0.757564 0.616176 0.416532 3 6 0 1.602511 -0.322030 -0.450779 4 6 0 1.723858 -1.739458 0.110184 5 1 0 2.354792 -2.361251 -0.529770 6 1 0 2.170805 -1.727437 1.108562 7 1 0 0.748255 -2.224009 0.190481 8 1 0 1.196694 -0.350304 -1.467394 9 1 0 2.598556 0.123157 -0.537757 10 1 0 1.191660 0.627819 1.421364 11 8 0 -0.573247 0.121185 0.662602 12 6 0 -1.388371 -0.154008 -0.474463 13 6 0 -2.783128 -0.495938 0.014926 14 1 0 -2.761324 -1.364442 0.677755 15 1 0 -3.221797 0.343316 0.559360 16 1 0 -3.429899 -0.730617 -0.834100 17 1 0 -1.425864 0.711878 -1.146347 18 1 0 -0.976771 -0.996619 -1.041550 19 1 0 0.131306 2.688220 0.532652 20 1 0 1.754938 2.453205 -0.129812 21 1 0 0.343847 2.108827 -1.129098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1974350 1.7787798 1.2953979 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 335.2513341401 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.73D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999902 -0.002602 0.003318 0.013353 Ang= -1.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003138 -0.002480 -0.003259 Ang= -0.59 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. Inv3: Mode=1 IEnd= 6714048. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1285 742. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1171 55. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -312.393723626 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409925 0.000063040 -0.000062094 2 6 -0.000409521 0.000215419 -0.000424309 3 6 0.000009175 -0.000435515 0.000204606 4 6 0.000008526 -0.000054586 0.000138781 5 1 -0.000164558 0.000073958 -0.000211715 6 1 0.000085926 -0.000198799 -0.000015705 7 1 0.000119499 0.000336766 -0.000064413 8 1 0.000064634 0.000240636 0.000136055 9 1 -0.000144348 0.000003878 -0.000163137 10 1 0.000375534 0.000251115 -0.000179099 11 8 -0.000691224 -0.000049923 0.000508291 12 6 0.000564704 -0.000452419 -0.000281573 13 6 -0.000213059 -0.000201477 -0.000173674 14 1 0.000197925 0.000139308 -0.000267639 15 1 0.000057321 -0.000044365 0.000126232 16 1 -0.000138511 0.000141469 0.000015639 17 1 -0.000496628 0.000129714 0.000525511 18 1 0.000367424 -0.000071772 -0.000238337 19 1 0.000132397 -0.000123275 0.000221946 20 1 -0.000126495 -0.000135702 0.000022777 21 1 -0.000008645 0.000172530 0.000181858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691224 RMS 0.000252274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708985 RMS 0.000207499 Search for a local minimum. Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 12 16 15 17 DE= -4.06D-04 DEPred=-3.65D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.6536D-01 1.0263D+00 Trust test= 1.11D+00 RLast= 3.42D-01 DXMaxT set to 1.65D-01 ITU= 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00273 0.00313 0.00345 0.00517 Eigenvalues --- 0.02058 0.03479 0.04176 0.04716 0.05271 Eigenvalues --- 0.05381 0.05411 0.05416 0.05490 0.05592 Eigenvalues --- 0.05628 0.05867 0.07098 0.07471 0.08449 Eigenvalues --- 0.11419 0.12435 0.13685 0.15124 0.15706 Eigenvalues --- 0.15948 0.16005 0.16018 0.16036 0.16067 Eigenvalues --- 0.16208 0.16572 0.20525 0.21010 0.22147 Eigenvalues --- 0.23182 0.27642 0.28391 0.28937 0.28972 Eigenvalues --- 0.29632 0.31679 0.31948 0.31982 0.32011 Eigenvalues --- 0.32117 0.32128 0.32142 0.32157 0.32197 Eigenvalues --- 0.32239 0.32364 0.32672 0.33677 0.37764 Eigenvalues --- 0.42563 0.45130 RFO step: Lambda=-8.13753085D-05 EMin= 2.34013531D-03 Quartic linear search produced a step of 0.08525. Iteration 1 RMS(Cart)= 0.03008773 RMS(Int)= 0.00048214 Iteration 2 RMS(Cart)= 0.00058863 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88823 -0.00025 -0.00001 -0.00036 -0.00036 2.88787 R2 2.06396 -0.00024 0.00009 -0.00022 -0.00013 2.06383 R3 2.06511 -0.00018 0.00012 -0.00024 -0.00011 2.06500 R4 2.06477 -0.00019 0.00030 -0.00045 -0.00016 2.06461 R5 2.89467 -0.00000 -0.00007 -0.00012 -0.00019 2.89448 R6 2.06859 -0.00013 0.00018 -0.00072 -0.00054 2.06805 R7 2.72319 0.00054 -0.00034 0.00055 0.00021 2.72340 R8 2.88980 -0.00019 -0.00012 -0.00059 -0.00071 2.88909 R9 2.06922 -0.00016 0.00000 -0.00007 -0.00007 2.06915 R10 2.06825 -0.00005 0.00009 0.00027 0.00036 2.06861 R11 2.06512 -0.00026 0.00010 -0.00046 -0.00036 2.06476 R12 2.06721 -0.00020 0.00010 -0.00028 -0.00018 2.06703 R13 2.06408 -0.00036 0.00016 -0.00070 -0.00054 2.06353 R14 2.69448 0.00053 -0.00073 0.00083 0.00010 2.69459 R15 2.86701 0.00005 0.00013 -0.00070 -0.00057 2.86644 R16 2.07233 -0.00069 0.00052 -0.00163 -0.00111 2.07122 R17 2.07095 0.00010 -0.00018 0.00044 0.00026 2.07121 R18 2.06501 -0.00034 0.00010 -0.00065 -0.00056 2.06445 R19 2.06421 -0.00014 0.00008 0.00042 0.00050 2.06470 R20 2.06511 -0.00019 0.00016 -0.00035 -0.00019 2.06492 A1 1.92890 -0.00016 0.00031 -0.00028 0.00004 1.92894 A2 1.91834 -0.00000 -0.00025 0.00059 0.00034 1.91868 A3 1.95709 -0.00005 -0.00042 -0.00098 -0.00141 1.95568 A4 1.88737 0.00009 -0.00001 0.00008 0.00007 1.88744 A5 1.89289 0.00012 0.00027 0.00077 0.00103 1.89393 A6 1.87718 0.00002 0.00012 -0.00014 -0.00002 1.87716 A7 1.96632 -0.00042 -0.00043 -0.00221 -0.00264 1.96368 A8 1.88845 0.00010 0.00039 -0.00018 0.00021 1.88866 A9 1.95017 0.00014 0.00009 0.00215 0.00223 1.95240 A10 1.88338 -0.00007 -0.00079 -0.00081 -0.00161 1.88177 A11 1.97763 0.00023 0.00103 -0.00038 0.00065 1.97828 A12 1.78558 0.00005 -0.00034 0.00169 0.00136 1.78694 A13 1.98644 0.00017 0.00014 0.00083 0.00097 1.98742 A14 1.91459 0.00014 0.00078 0.00133 0.00210 1.91669 A15 1.87325 -0.00028 -0.00085 -0.00311 -0.00396 1.86929 A16 1.92416 -0.00011 0.00017 0.00045 0.00061 1.92476 A17 1.91130 0.00007 0.00013 0.00034 0.00047 1.91177 A18 1.84835 -0.00001 -0.00044 0.00001 -0.00042 1.84793 A19 1.93733 -0.00014 0.00005 -0.00070 -0.00066 1.93668 A20 1.93588 0.00013 -0.00007 0.00144 0.00137 1.93725 A21 1.94688 -0.00003 -0.00012 -0.00122 -0.00134 1.94554 A22 1.88054 0.00000 0.00009 0.00010 0.00019 1.88074 A23 1.88212 0.00009 0.00008 0.00080 0.00088 1.88300 A24 1.87834 -0.00006 -0.00002 -0.00038 -0.00040 1.87794 A25 2.04661 -0.00033 -0.00037 -0.00434 -0.00471 2.04190 A26 1.88790 -0.00020 0.00159 -0.00401 -0.00243 1.88547 A27 1.93451 -0.00020 -0.00014 -0.00377 -0.00393 1.93057 A28 1.92446 0.00029 -0.00046 0.00409 0.00364 1.92810 A29 1.92214 0.00001 -0.00001 -0.00165 -0.00168 1.92046 A30 1.91656 0.00022 -0.00071 0.00569 0.00498 1.92153 A31 1.87853 -0.00011 -0.00029 -0.00018 -0.00047 1.87805 A32 1.93525 -0.00019 -0.00006 -0.00094 -0.00100 1.93425 A33 1.93564 0.00006 0.00114 -0.00184 -0.00070 1.93494 A34 1.91972 0.00012 -0.00080 0.00228 0.00148 1.92120 A35 1.89266 0.00002 0.00010 -0.00049 -0.00040 1.89226 A36 1.88850 0.00004 0.00003 0.00091 0.00094 1.88944 A37 1.89077 -0.00005 -0.00043 0.00014 -0.00029 1.89049 D1 -3.13812 0.00006 -0.00244 -0.01148 -0.01392 3.13115 D2 -1.05744 -0.00022 -0.00343 -0.01396 -0.01738 -1.07483 D3 0.89517 -0.00003 -0.00356 -0.01093 -0.01449 0.88068 D4 -1.05626 0.00007 -0.00241 -0.01118 -0.01360 -1.06985 D5 1.02441 -0.00021 -0.00340 -0.01366 -0.01706 1.00735 D6 2.97703 -0.00002 -0.00354 -0.01063 -0.01416 2.96287 D7 1.03081 0.00005 -0.00271 -0.01159 -0.01431 1.01651 D8 3.11149 -0.00023 -0.00370 -0.01407 -0.01777 3.09372 D9 -1.21908 -0.00003 -0.00383 -0.01104 -0.01487 -1.23396 D10 3.06692 -0.00010 0.00789 0.00988 0.01777 3.08469 D11 -1.05134 -0.00001 0.00880 0.01211 0.02092 -1.03043 D12 0.94914 -0.00010 0.00823 0.01112 0.01936 0.96849 D13 0.98330 0.00007 0.00819 0.01197 0.02016 1.00346 D14 -3.13496 0.00017 0.00911 0.01420 0.02331 -3.11166 D15 -1.13448 0.00008 0.00854 0.01322 0.02175 -1.11273 D16 -0.98069 -0.00007 0.00852 0.01061 0.01914 -0.96155 D17 1.18423 0.00002 0.00944 0.01284 0.02228 1.20651 D18 -3.09847 -0.00007 0.00887 0.01185 0.02072 -3.07775 D19 1.23603 -0.00071 -0.00170 -0.02786 -0.02955 1.20648 D20 -1.00788 -0.00045 -0.00205 -0.02635 -0.02840 -1.03628 D21 -3.03062 -0.00050 -0.00139 -0.02621 -0.02759 -3.05821 D22 -3.11691 0.00016 0.00100 0.00837 0.00937 -3.10754 D23 -1.02682 0.00016 0.00110 0.00898 0.01009 -1.01673 D24 1.06684 0.00015 0.00095 0.00866 0.00961 1.07645 D25 1.00653 -0.00007 -0.00025 0.00566 0.00540 1.01193 D26 3.09662 -0.00007 -0.00015 0.00627 0.00612 3.10274 D27 -1.09291 -0.00008 -0.00030 0.00595 0.00564 -1.08727 D28 -1.02045 -0.00004 0.00010 0.00519 0.00529 -1.01516 D29 1.06965 -0.00004 0.00021 0.00580 0.00601 1.07565 D30 -3.11989 -0.00004 0.00005 0.00548 0.00553 -3.11435 D31 -3.02293 0.00009 -0.00316 -0.02340 -0.02656 -3.04949 D32 -0.91406 -0.00014 -0.00225 -0.03029 -0.03253 -0.94659 D33 1.16426 -0.00022 -0.00300 -0.03029 -0.03329 1.13096 D34 -1.03545 -0.00022 0.00176 -0.00808 -0.00632 -1.04177 D35 1.06837 -0.00028 0.00259 -0.01056 -0.00796 1.06041 D36 -3.12359 -0.00023 0.00227 -0.01008 -0.00781 -3.13140 D37 3.13119 0.00014 0.00095 0.00006 0.00101 3.13220 D38 -1.04818 0.00008 0.00179 -0.00242 -0.00063 -1.04881 D39 1.04304 0.00013 0.00147 -0.00194 -0.00047 1.04257 D40 1.06549 0.00014 0.00176 -0.00218 -0.00042 1.06507 D41 -3.11387 0.00008 0.00260 -0.00467 -0.00207 -3.11594 D42 -1.02265 0.00013 0.00228 -0.00418 -0.00191 -1.02456 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.108976 0.001800 NO RMS Displacement 0.030098 0.001200 NO Predicted change in Energy=-4.439002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615098 0.544929 -0.160538 2 6 0 0.230318 0.156848 1.266598 3 6 0 1.436969 0.117698 2.209224 4 6 0 1.076827 -0.190370 3.662754 5 1 0 1.965711 -0.172753 4.297890 6 1 0 0.370928 0.546703 4.056307 7 1 0 0.614591 -1.174900 3.759967 8 1 0 2.173482 -0.603346 1.839693 9 1 0 1.922074 1.097331 2.152023 10 1 0 -0.468699 0.907314 1.648453 11 8 0 -0.560317 -1.047595 1.300611 12 6 0 0.098519 -2.264199 0.955590 13 6 0 -0.939964 -3.369525 0.929871 14 1 0 -1.421057 -3.473192 1.905205 15 1 0 -1.711484 -3.161327 0.184773 16 1 0 -0.467637 -4.322188 0.678165 17 1 0 0.579340 -2.177836 -0.025560 18 1 0 0.879557 -2.498251 1.688052 19 1 0 -0.265892 0.552504 -0.805948 20 1 0 1.051939 1.546523 -0.169305 21 1 0 1.351911 -0.139654 -0.587284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528195 0.000000 3 C 2.544361 1.531693 0.000000 4 C 3.920641 2.564898 1.528842 0.000000 5 H 4.713471 3.508413 2.174041 1.092622 0.000000 6 H 4.223909 2.820325 2.175363 1.093825 1.766157 7 H 4.281141 2.852737 2.179890 1.091976 1.766121 8 H 2.783527 2.163844 1.094947 2.167199 2.504259 9 H 2.713167 2.128503 1.094660 2.157528 2.493946 10 H 2.139717 1.094366 2.137646 2.766039 3.756649 11 O 2.460221 1.441160 2.484479 2.999132 4.016198 12 C 3.066560 2.444497 3.006074 3.547758 4.362513 13 C 4.350880 3.730717 4.409907 4.652217 5.477760 14 H 4.955655 4.038818 4.599482 4.483896 5.299815 15 H 4.389596 3.993898 4.976259 5.357015 6.274636 16 H 5.056141 4.571122 5.067964 5.325886 6.020083 17 H 2.726343 2.691141 3.316514 4.219144 4.963326 18 H 3.570458 2.765626 2.724981 3.043794 3.660455 19 H 1.092132 2.167536 3.489993 4.724833 5.617402 20 H 1.092748 2.160573 2.801283 4.207385 4.873060 21 H 1.092547 2.186953 2.809613 4.259233 4.923695 6 7 8 9 10 6 H 0.000000 7 H 1.763833 0.000000 8 H 3.079803 2.538556 0.000000 9 H 2.517050 3.075391 1.747300 0.000000 10 H 2.575417 3.157154 3.049555 2.450609 0.000000 11 O 3.317056 2.728562 2.821635 3.389377 1.987726 12 C 4.194022 3.052447 2.800989 4.007080 3.295495 13 C 5.179757 3.904160 4.262988 5.444053 4.362316 14 H 4.898777 3.586943 4.600111 5.668080 4.490183 15 H 5.751060 4.705159 4.937103 5.933715 4.498968 16 H 5.985076 4.535873 4.706851 6.103619 5.318755 17 H 4.912045 3.916291 2.915386 4.155902 3.663176 18 H 3.890897 2.472711 2.299544 3.772310 3.662955 19 H 4.903783 4.960519 3.779676 3.719357 2.488193 20 H 4.395362 4.799645 3.148947 2.519418 2.454623 21 H 4.795451 4.529235 2.603883 3.059251 3.067456 11 12 13 14 15 11 O 0.000000 12 C 1.425914 0.000000 13 C 2.381793 1.516856 0.000000 14 H 2.643848 2.161607 1.092462 0.000000 15 H 2.652950 2.162199 1.092593 1.772425 0.000000 16 H 3.334515 2.152398 1.092710 1.770714 1.771493 17 H 2.082065 1.096040 2.154357 3.067147 2.501873 18 H 2.080325 1.096039 2.155136 2.508085 3.068062 19 H 2.661689 3.342099 4.341630 4.989086 4.106556 20 H 3.389612 4.086074 5.416954 5.967985 5.470441 21 H 2.836392 2.909492 4.241051 5.001433 4.371609 16 17 18 19 20 16 H 0.000000 17 H 2.487898 0.000000 18 H 2.482247 1.768972 0.000000 19 H 5.099599 2.962799 4.103558 0.000000 20 H 6.121200 3.756975 4.454176 1.769200 0.000000 21 H 4.733467 2.250908 3.311080 1.773184 1.762919 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 0.746901 2.045315 -0.111067 2 6 0 0.760101 0.612537 0.420301 3 6 0 1.606359 -0.326081 -0.445106 4 6 0 1.705561 -1.750359 0.101657 5 1 0 2.346053 -2.368573 -0.531907 6 1 0 2.129770 -1.754474 1.109865 7 1 0 0.724773 -2.227543 0.154201 8 1 0 1.217601 -0.338686 -1.468638 9 1 0 2.607617 0.111525 -0.510398 10 1 0 1.194250 0.624264 1.424797 11 8 0 -0.571472 0.118524 0.664857 12 6 0 -1.392558 -0.121089 -0.476034 13 6 0 -2.775991 -0.504955 0.013468 14 1 0 -2.733136 -1.403369 0.633539 15 1 0 -3.217415 0.301358 0.604032 16 1 0 -3.432090 -0.706780 -0.836718 17 1 0 -1.451769 0.775294 -1.103964 18 1 0 -0.972484 -0.927438 -1.088113 19 1 0 0.126975 2.683009 0.522803 20 1 0 1.761487 2.451157 -0.113342 21 1 0 0.367906 2.099850 -1.134321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1924622 1.7851396 1.2979036 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 335.3849652655 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.74D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.003518 0.000332 0.001685 Ang= -0.45 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. Inv3: Mode=1 IEnd= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1099 976. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1378 732. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393785574 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317094 0.000027478 -0.000117071 2 6 -0.000479058 0.000307152 -0.000395586 3 6 0.000070322 -0.000036768 0.000188060 4 6 0.000024821 -0.000086938 0.000068253 5 1 -0.000097701 0.000022679 -0.000098995 6 1 0.000081443 -0.000085799 -0.000056255 7 1 0.000067670 0.000184567 0.000067444 8 1 -0.000015334 0.000106512 0.000164259 9 1 0.000000626 -0.000099424 -0.000066234 10 1 0.000062748 0.000166817 -0.000119763 11 8 0.000151751 0.000289216 0.000715846 12 6 0.000031195 -0.000358507 -0.000878791 13 6 -0.000193314 -0.000365521 -0.000032756 14 1 0.000061788 -0.000024944 -0.000125472 15 1 0.000240926 -0.000036674 0.000210524 16 1 -0.000094462 0.000099938 0.000056728 17 1 -0.000109031 -0.000049509 0.000275259 18 1 -0.000074434 -0.000087247 -0.000075462 19 1 0.000118176 -0.000074678 0.000111499 20 1 -0.000122202 -0.000145006 0.000096531 21 1 -0.000043024 0.000246655 0.000011983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878791 RMS 0.000215177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872067 RMS 0.000180109 Search for a local minimum. Step number 18 out of a maximum of 109 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 13 14 16 15 17 18 DE= -6.19D-05 DEPred=-4.44D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.7811D-01 3.2958D-01 Trust test= 1.40D+00 RLast= 1.10D-01 DXMaxT set to 2.78D-01 ITU= 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00215 0.00240 0.00309 0.00346 0.00620 Eigenvalues --- 0.01501 0.03334 0.04188 0.04717 0.05291 Eigenvalues --- 0.05367 0.05421 0.05430 0.05494 0.05596 Eigenvalues --- 0.05628 0.05940 0.07279 0.07450 0.08501 Eigenvalues --- 0.11526 0.12416 0.13714 0.15195 0.15678 Eigenvalues --- 0.16004 0.16010 0.16031 0.16041 0.16131 Eigenvalues --- 0.16440 0.16757 0.20712 0.21141 0.22096 Eigenvalues --- 0.23910 0.28384 0.28885 0.28964 0.29471 Eigenvalues --- 0.29911 0.31859 0.31942 0.31982 0.32052 Eigenvalues --- 0.32118 0.32130 0.32142 0.32166 0.32231 Eigenvalues --- 0.32241 0.32568 0.32745 0.34135 0.38892 Eigenvalues --- 0.42904 0.46137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-6.67546316D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12546 -1.12546 Iteration 1 RMS(Cart)= 0.03727497 RMS(Int)= 0.00077180 Iteration 2 RMS(Cart)= 0.00100507 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 -0.00001 -0.00041 0.00065 0.00024 2.88811 R2 2.06383 -0.00016 -0.00014 -0.00012 -0.00027 2.06356 R3 2.06500 -0.00018 -0.00013 -0.00050 -0.00063 2.06436 R4 2.06461 -0.00019 -0.00018 -0.00038 -0.00056 2.06405 R5 2.89448 0.00027 -0.00022 0.00157 0.00135 2.89583 R6 2.06805 0.00003 -0.00061 0.00047 -0.00014 2.06791 R7 2.72340 0.00044 0.00024 0.00048 0.00072 2.72412 R8 2.88909 -0.00004 -0.00080 0.00016 -0.00064 2.88845 R9 2.06915 -0.00014 -0.00008 -0.00036 -0.00044 2.06871 R10 2.06861 -0.00009 0.00040 -0.00029 0.00011 2.06872 R11 2.06476 -0.00014 -0.00041 -0.00003 -0.00044 2.06431 R12 2.06703 -0.00013 -0.00020 -0.00016 -0.00037 2.06666 R13 2.06353 -0.00019 -0.00061 0.00002 -0.00059 2.06294 R14 2.69459 0.00077 0.00011 0.00156 0.00167 2.69626 R15 2.86644 0.00023 -0.00064 0.00093 0.00029 2.86674 R16 2.07122 -0.00030 -0.00125 0.00041 -0.00083 2.07038 R17 2.07121 -0.00009 0.00030 -0.00077 -0.00048 2.07074 R18 2.06445 -0.00014 -0.00063 0.00016 -0.00047 2.06399 R19 2.06470 -0.00032 0.00056 -0.00106 -0.00051 2.06420 R20 2.06492 -0.00014 -0.00021 -0.00025 -0.00046 2.06446 A1 1.92894 -0.00006 0.00004 0.00033 0.00037 1.92930 A2 1.91868 -0.00018 0.00038 -0.00203 -0.00165 1.91703 A3 1.95568 0.00022 -0.00158 0.00238 0.00080 1.95648 A4 1.88744 0.00008 0.00008 -0.00010 -0.00002 1.88742 A5 1.89393 -0.00003 0.00116 -0.00060 0.00056 1.89449 A6 1.87716 -0.00003 -0.00003 -0.00005 -0.00007 1.87708 A7 1.96368 -0.00020 -0.00297 0.00001 -0.00296 1.96072 A8 1.88866 -0.00004 0.00024 -0.00024 -0.00001 1.88864 A9 1.95240 0.00024 0.00251 0.00040 0.00291 1.95531 A10 1.88177 0.00001 -0.00181 0.00087 -0.00094 1.88083 A11 1.97828 0.00000 0.00073 -0.00074 -0.00000 1.97828 A12 1.78694 -0.00001 0.00153 -0.00027 0.00126 1.78819 A13 1.98742 0.00018 0.00110 0.00082 0.00191 1.98933 A14 1.91669 0.00006 0.00236 0.00020 0.00256 1.91925 A15 1.86929 -0.00010 -0.00445 0.00107 -0.00338 1.86591 A16 1.92476 -0.00011 0.00068 -0.00107 -0.00040 1.92436 A17 1.91177 -0.00004 0.00053 -0.00041 0.00012 1.91189 A18 1.84793 -0.00000 -0.00048 -0.00066 -0.00113 1.84680 A19 1.93668 -0.00006 -0.00074 0.00006 -0.00069 1.93599 A20 1.93725 -0.00003 0.00155 -0.00117 0.00037 1.93762 A21 1.94554 0.00014 -0.00151 0.00162 0.00011 1.94565 A22 1.88074 0.00002 0.00022 -0.00020 0.00001 1.88075 A23 1.88300 -0.00002 0.00099 -0.00044 0.00054 1.88355 A24 1.87794 -0.00004 -0.00045 0.00011 -0.00034 1.87760 A25 2.04190 0.00087 -0.00530 0.00570 0.00041 2.04231 A26 1.88547 0.00028 -0.00273 0.00226 -0.00048 1.88498 A27 1.93057 -0.00008 -0.00442 0.00229 -0.00215 1.92843 A28 1.92810 -0.00001 0.00410 -0.00159 0.00250 1.93060 A29 1.92046 0.00000 -0.00189 0.00050 -0.00141 1.91905 A30 1.92153 -0.00023 0.00560 -0.00402 0.00158 1.92311 A31 1.87805 0.00003 -0.00053 0.00049 -0.00004 1.87802 A32 1.93425 0.00004 -0.00113 0.00171 0.00058 1.93483 A33 1.93494 -0.00006 -0.00079 -0.00099 -0.00178 1.93316 A34 1.92120 0.00006 0.00167 -0.00047 0.00120 1.92240 A35 1.89226 0.00001 -0.00045 0.00043 -0.00003 1.89223 A36 1.88944 -0.00005 0.00106 -0.00054 0.00051 1.88995 A37 1.89049 -0.00000 -0.00032 -0.00016 -0.00048 1.89001 D1 3.13115 0.00005 -0.01567 -0.00726 -0.02294 3.10821 D2 -1.07483 -0.00009 -0.01957 -0.00634 -0.02590 -1.10073 D3 0.88068 0.00001 -0.01631 -0.00659 -0.02290 0.85778 D4 -1.06985 0.00000 -0.01530 -0.00847 -0.02377 -1.09363 D5 1.00735 -0.00013 -0.01920 -0.00754 -0.02674 0.98061 D6 2.96287 -0.00004 -0.01594 -0.00780 -0.02374 2.93913 D7 1.01651 -0.00002 -0.01610 -0.00836 -0.02446 0.99205 D8 3.09372 -0.00015 -0.02000 -0.00743 -0.02743 3.06629 D9 -1.23396 -0.00006 -0.01674 -0.00769 -0.02442 -1.25838 D10 3.08469 -0.00017 0.02000 -0.00843 0.01157 3.09626 D11 -1.03043 -0.00013 0.02354 -0.00909 0.01446 -1.01597 D12 0.96849 -0.00016 0.02179 -0.00919 0.01260 0.98109 D13 1.00346 -0.00001 0.02269 -0.00871 0.01397 1.01744 D14 -3.11166 0.00003 0.02623 -0.00937 0.01686 -3.09479 D15 -1.11273 -0.00000 0.02447 -0.00947 0.01500 -1.09773 D16 -0.96155 -0.00001 0.02154 -0.00851 0.01302 -0.94853 D17 1.20651 0.00003 0.02508 -0.00917 0.01591 1.22243 D18 -3.07775 0.00000 0.02332 -0.00927 0.01405 -3.06370 D19 1.20648 -0.00044 -0.03326 -0.00589 -0.03915 1.16733 D20 -1.03628 -0.00037 -0.03196 -0.00562 -0.03758 -1.07386 D21 -3.05821 -0.00038 -0.03106 -0.00615 -0.03720 -3.09541 D22 -3.10754 0.00008 0.01055 -0.00099 0.00956 -3.09798 D23 -1.01673 0.00004 0.01135 -0.00199 0.00937 -1.00736 D24 1.07645 0.00006 0.01082 -0.00156 0.00926 1.08571 D25 1.01193 -0.00005 0.00608 -0.00102 0.00506 1.01699 D26 3.10274 -0.00008 0.00689 -0.00202 0.00487 3.10761 D27 -1.08727 -0.00007 0.00635 -0.00159 0.00476 -1.08251 D28 -1.01516 0.00004 0.00596 0.00063 0.00659 -1.00856 D29 1.07565 0.00000 0.00676 -0.00036 0.00640 1.08205 D30 -3.11435 0.00002 0.00622 0.00007 0.00629 -3.10806 D31 -3.04949 -0.00016 -0.02989 -0.00792 -0.03781 -3.08730 D32 -0.94659 -0.00003 -0.03662 -0.00452 -0.04112 -0.98771 D33 1.13096 -0.00005 -0.03747 -0.00346 -0.04094 1.09003 D34 -1.04177 0.00002 -0.00711 0.00627 -0.00084 -1.04261 D35 1.06041 0.00002 -0.00896 0.00728 -0.00167 1.05873 D36 -3.13140 0.00002 -0.00879 0.00615 -0.00263 -3.13403 D37 3.13220 -0.00006 0.00114 0.00177 0.00291 3.13511 D38 -1.04881 -0.00006 -0.00071 0.00279 0.00208 -1.04673 D39 1.04257 -0.00006 -0.00053 0.00166 0.00112 1.04369 D40 1.06507 0.00004 -0.00048 0.00333 0.00285 1.06792 D41 -3.11594 0.00004 -0.00233 0.00435 0.00202 -3.11392 D42 -1.02456 0.00004 -0.00215 0.00322 0.00107 -1.02349 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.157049 0.001800 NO RMS Displacement 0.037302 0.001200 NO Predicted change in Energy=-3.393449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637472 0.540396 -0.159193 2 6 0 0.234907 0.157927 1.264685 3 6 0 1.433341 0.121698 2.219000 4 6 0 1.064309 -0.195829 3.667901 5 1 0 1.946910 -0.165638 4.310873 6 1 0 0.343330 0.528702 4.056837 7 1 0 0.616696 -1.187397 3.758249 8 1 0 2.180768 -0.589793 1.853582 9 1 0 1.909485 1.106212 2.169710 10 1 0 -0.465218 0.912305 1.636453 11 8 0 -0.558188 -1.045384 1.297627 12 6 0 0.089506 -2.259052 0.919135 13 6 0 -0.941953 -3.370954 0.952148 14 1 0 -1.368138 -3.476470 1.952231 15 1 0 -1.754042 -3.166735 0.250734 16 1 0 -0.479904 -4.321149 0.674446 17 1 0 0.511727 -2.170530 -0.087954 18 1 0 0.913212 -2.486916 1.604945 19 1 0 -0.231418 0.524360 -0.820418 20 1 0 1.053175 1.550584 -0.168230 21 1 0 1.396238 -0.131626 -0.566219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528323 0.000000 3 C 2.542543 1.532409 0.000000 4 C 3.920570 2.566808 1.528503 0.000000 5 H 4.711116 3.509261 2.173073 1.092387 0.000000 6 H 4.226295 2.818748 2.175183 1.093630 1.765817 7 H 4.281595 2.858937 2.179432 1.091662 1.766028 8 H 2.776753 2.166163 1.094713 2.166436 2.504572 9 H 2.713293 2.126623 1.094719 2.157362 2.490699 10 H 2.139763 1.094291 2.137510 2.773841 3.759368 11 O 2.463052 1.441542 2.485398 2.995404 4.016108 12 C 3.049585 2.445881 3.027130 3.572513 4.397297 13 C 4.362147 3.733052 4.409712 4.634849 5.468146 14 H 4.961431 4.031291 4.567961 4.429777 5.245412 15 H 4.430598 4.004671 4.984704 5.333518 6.260061 16 H 5.057480 4.573998 5.077898 5.325752 6.031692 17 H 2.714776 2.707023 3.380196 4.279164 5.042720 18 H 3.514661 2.751558 2.729921 3.086698 3.711996 19 H 1.091991 2.167807 3.488786 4.726795 5.617060 20 H 1.092415 2.159236 2.808044 4.214972 4.879196 21 H 1.092250 2.187405 2.796962 4.247597 4.908200 6 7 8 9 10 6 H 0.000000 7 H 1.763202 0.000000 8 H 3.079211 2.535983 0.000000 9 H 2.519445 3.074963 1.746415 0.000000 10 H 2.580535 3.175107 3.050359 2.441552 0.000000 11 O 3.302079 2.730418 2.831701 3.388112 1.988968 12 C 4.204898 3.080088 2.834254 4.025079 3.298449 13 C 5.147656 3.882204 4.277713 5.445931 4.363698 14 H 4.837343 3.527198 4.575737 5.638358 4.491806 15 H 5.704528 4.673418 4.969153 5.946593 4.496649 16 H 5.969869 4.531310 4.732078 6.115655 5.321157 17 H 4.949091 3.971252 3.008985 4.217560 3.664952 18 H 3.928167 2.532467 2.295125 3.771219 3.668211 19 H 4.911005 4.961210 3.769649 3.723290 2.498276 20 H 4.404465 4.806692 3.152841 2.529170 2.443317 21 H 4.787201 4.519221 2.584732 3.046470 3.067014 11 12 13 14 15 11 O 0.000000 12 C 1.426798 0.000000 13 C 2.382206 1.517012 0.000000 14 H 2.644750 2.161971 1.092214 0.000000 15 H 2.650694 2.160860 1.092326 1.771990 0.000000 16 H 3.335434 2.153217 1.092464 1.770643 1.770771 17 H 2.080987 1.095598 2.153141 3.066223 2.498168 18 H 2.082661 1.095787 2.156224 2.510852 3.067618 19 H 2.656499 3.297942 4.338240 4.998635 4.133997 20 H 3.388846 4.077297 5.427460 5.969119 5.505370 21 H 2.851079 2.905127 4.273853 5.017204 4.450119 16 17 18 19 20 16 H 0.000000 17 H 2.487921 0.000000 18 H 2.484152 1.768388 0.000000 19 H 5.076940 2.889844 4.032412 0.000000 20 H 6.126801 3.761157 4.411933 1.768803 0.000000 21 H 4.755130 2.273373 3.239546 1.773189 1.762362 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 0.757725 2.040459 -0.107733 2 6 0 0.763276 0.607620 0.423975 3 6 0 1.610876 -0.331378 -0.440972 4 6 0 1.693621 -1.761519 0.092104 5 1 0 2.343412 -2.375047 -0.536119 6 1 0 2.098637 -1.778695 1.107827 7 1 0 0.710293 -2.234747 0.121218 8 1 0 1.236775 -0.331396 -1.469781 9 1 0 2.615759 0.100268 -0.488947 10 1 0 1.196142 0.617455 1.428964 11 8 0 -0.569941 0.114943 0.664485 12 6 0 -1.405376 -0.077397 -0.476043 13 6 0 -2.771341 -0.520693 0.012786 14 1 0 -2.698536 -1.452328 0.578196 15 1 0 -3.217670 0.240071 0.657149 16 1 0 -3.439212 -0.686034 -0.835794 17 1 0 -1.496368 0.853719 -1.046201 18 1 0 -0.978672 -0.834387 -1.143604 19 1 0 0.119311 2.675795 0.509697 20 1 0 1.770507 2.449128 -0.082617 21 1 0 0.406463 2.094103 -1.140568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1861778 1.7853883 1.2965394 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 335.2636165091 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.77D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004448 0.000026 0.001465 Ang= -0.54 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. Inv3: Mode=1 IEnd= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1330 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1082 47. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393828527 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068235 0.000082247 0.000059061 2 6 -0.000062391 -0.000255993 -0.000463729 3 6 -0.000084531 0.000260171 0.000081679 4 6 -0.000062457 -0.000001272 -0.000027397 5 1 0.000011868 -0.000018368 0.000015607 6 1 0.000006318 0.000040776 0.000008531 7 1 0.000016245 -0.000010292 0.000038969 8 1 -0.000096470 -0.000134600 0.000006415 9 1 0.000114098 -0.000073579 0.000025127 10 1 -0.000151330 -0.000070302 -0.000086083 11 8 0.000517784 0.000252915 0.000739221 12 6 -0.000316121 -0.000009291 -0.000835422 13 6 -0.000148659 -0.000075430 0.000033711 14 1 0.000041559 -0.000054437 0.000016411 15 1 0.000056493 -0.000055792 0.000109346 16 1 0.000052650 0.000027873 0.000025299 17 1 0.000138201 -0.000010647 0.000036350 18 1 -0.000105303 0.000026374 0.000197634 19 1 0.000021560 0.000006454 0.000010240 20 1 -0.000016685 0.000018903 0.000057023 21 1 -0.000001065 0.000054288 -0.000047993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835422 RMS 0.000190473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346815 RMS 0.000106241 Search for a local minimum. Step number 19 out of a maximum of 109 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 14 16 15 17 18 19 DE= -4.30D-05 DEPred=-3.39D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.6772D-01 3.9163D-01 Trust test= 1.27D+00 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00257 0.00309 0.00349 0.00572 Eigenvalues --- 0.01087 0.03350 0.04212 0.04722 0.05287 Eigenvalues --- 0.05364 0.05421 0.05448 0.05490 0.05601 Eigenvalues --- 0.05630 0.05949 0.07418 0.07675 0.08575 Eigenvalues --- 0.11511 0.12598 0.13750 0.15421 0.15683 Eigenvalues --- 0.15997 0.16005 0.16031 0.16042 0.16124 Eigenvalues --- 0.16505 0.16668 0.20645 0.21189 0.22072 Eigenvalues --- 0.25006 0.28476 0.28932 0.28970 0.29623 Eigenvalues --- 0.30426 0.31904 0.31957 0.31984 0.32064 Eigenvalues --- 0.32119 0.32133 0.32139 0.32164 0.32236 Eigenvalues --- 0.32255 0.32828 0.32886 0.34583 0.38822 Eigenvalues --- 0.42827 0.46466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-2.45882431D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14304 0.19803 -0.34107 Iteration 1 RMS(Cart)= 0.02045608 RMS(Int)= 0.00026894 Iteration 2 RMS(Cart)= 0.00033278 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88811 -0.00001 -0.00009 -0.00003 -0.00012 2.88799 R2 2.06356 -0.00002 -0.00008 0.00001 -0.00008 2.06349 R3 2.06436 0.00001 -0.00013 0.00007 -0.00006 2.06431 R4 2.06405 -0.00002 -0.00013 0.00018 0.00004 2.06409 R5 2.89583 0.00002 0.00013 0.00006 0.00019 2.89602 R6 2.06791 0.00002 -0.00020 0.00032 0.00012 2.06803 R7 2.72412 -0.00021 0.00017 -0.00058 -0.00041 2.72371 R8 2.88845 0.00004 -0.00033 0.00001 -0.00033 2.88813 R9 2.06871 0.00002 -0.00009 0.00003 -0.00006 2.06865 R10 2.06872 -0.00002 0.00014 -0.00007 0.00007 2.06878 R11 2.06431 0.00002 -0.00019 0.00014 -0.00005 2.06426 R12 2.06666 0.00003 -0.00011 0.00013 0.00002 2.06668 R13 2.06294 0.00001 -0.00027 0.00026 -0.00001 2.06293 R14 2.69626 0.00011 0.00027 0.00035 0.00062 2.69688 R15 2.86674 0.00012 -0.00015 0.00044 0.00029 2.86702 R16 2.07038 0.00002 -0.00050 0.00023 -0.00027 2.07011 R17 2.07074 0.00004 0.00002 0.00022 0.00024 2.07097 R18 2.06399 0.00000 -0.00026 0.00010 -0.00015 2.06383 R19 2.06420 -0.00012 0.00010 -0.00025 -0.00016 2.06404 R20 2.06446 -0.00001 -0.00013 0.00000 -0.00013 2.06433 A1 1.92930 0.00001 0.00006 -0.00003 0.00003 1.92934 A2 1.91703 -0.00011 -0.00012 -0.00078 -0.00090 1.91613 A3 1.95648 0.00012 -0.00037 0.00103 0.00067 1.95714 A4 1.88742 0.00003 0.00002 -0.00008 -0.00005 1.88737 A5 1.89449 -0.00004 0.00043 -0.00024 0.00019 1.89468 A6 1.87708 -0.00000 -0.00002 0.00007 0.00005 1.87713 A7 1.96072 0.00004 -0.00132 0.00044 -0.00088 1.95984 A8 1.88864 -0.00013 0.00007 -0.00028 -0.00022 1.88842 A9 1.95531 0.00035 0.00118 0.00156 0.00274 1.95804 A10 1.88083 0.00009 -0.00068 0.00071 0.00002 1.88085 A11 1.97828 -0.00031 0.00022 -0.00193 -0.00171 1.97657 A12 1.78819 -0.00006 0.00064 -0.00055 0.00009 1.78828 A13 1.98933 -0.00003 0.00060 -0.00065 -0.00005 1.98928 A14 1.91925 -0.00008 0.00108 -0.00125 -0.00017 1.91908 A15 1.86591 0.00013 -0.00183 0.00227 0.00044 1.86635 A16 1.92436 0.00004 0.00015 -0.00104 -0.00090 1.92346 A17 1.91189 -0.00006 0.00018 0.00071 0.00088 1.91277 A18 1.84680 0.00001 -0.00031 0.00015 -0.00015 1.84665 A19 1.93599 0.00000 -0.00032 0.00007 -0.00026 1.93573 A20 1.93762 -0.00002 0.00052 -0.00027 0.00025 1.93788 A21 1.94565 0.00006 -0.00044 0.00017 -0.00027 1.94538 A22 1.88075 -0.00000 0.00007 -0.00003 0.00004 1.88078 A23 1.88355 -0.00004 0.00038 -0.00025 0.00013 1.88368 A24 1.87760 0.00000 -0.00018 0.00031 0.00013 1.87773 A25 2.04231 0.00028 -0.00155 0.00043 -0.00112 2.04119 A26 1.88498 0.00029 -0.00090 0.00090 -0.00000 1.88498 A27 1.92843 -0.00003 -0.00165 0.00107 -0.00058 1.92785 A28 1.93060 -0.00019 0.00160 -0.00175 -0.00016 1.93045 A29 1.91905 0.00011 -0.00077 0.00133 0.00055 1.91960 A30 1.92311 -0.00023 0.00192 -0.00181 0.00011 1.92322 A31 1.87802 0.00005 -0.00017 0.00024 0.00008 1.87810 A32 1.93483 0.00001 -0.00026 0.00036 0.00010 1.93493 A33 1.93316 0.00010 -0.00049 0.00024 -0.00025 1.93291 A34 1.92240 -0.00011 0.00068 -0.00053 0.00015 1.92254 A35 1.89223 -0.00002 -0.00014 0.00018 0.00003 1.89227 A36 1.88995 -0.00000 0.00039 -0.00041 -0.00001 1.88993 A37 1.89001 0.00002 -0.00017 0.00016 -0.00001 1.89000 D1 3.10821 -0.00003 -0.00803 -0.00097 -0.00900 3.09921 D2 -1.10073 0.00002 -0.00963 -0.00001 -0.00964 -1.11038 D3 0.85778 0.00007 -0.00822 -0.00002 -0.00823 0.84955 D4 -1.09363 -0.00007 -0.00804 -0.00157 -0.00961 -1.10324 D5 0.98061 -0.00001 -0.00964 -0.00061 -0.01026 0.97036 D6 2.93913 0.00003 -0.00823 -0.00062 -0.00885 2.93028 D7 0.99205 -0.00007 -0.00838 -0.00135 -0.00973 0.98232 D8 3.06629 -0.00001 -0.00998 -0.00039 -0.01037 3.05592 D9 -1.25838 0.00003 -0.00857 -0.00040 -0.00896 -1.26734 D10 3.09626 -0.00016 0.00772 -0.00695 0.00077 3.09703 D11 -1.01597 -0.00019 0.00920 -0.00980 -0.00059 -1.01656 D12 0.98109 -0.00015 0.00840 -0.00903 -0.00062 0.98047 D13 1.01744 -0.00009 0.00887 -0.00732 0.00155 1.01899 D14 -3.09479 -0.00012 0.01036 -0.01017 0.00019 -3.09460 D15 -1.09773 -0.00008 0.00956 -0.00940 0.00016 -1.09757 D16 -0.94853 0.00009 0.00839 -0.00606 0.00233 -0.94620 D17 1.22243 0.00005 0.00988 -0.00891 0.00097 1.22339 D18 -3.06370 0.00009 0.00908 -0.00814 0.00093 -3.06276 D19 1.16733 -0.00017 -0.01568 -0.00873 -0.02442 1.14291 D20 -1.07386 -0.00025 -0.01506 -0.00905 -0.02411 -1.09797 D21 -3.09541 -0.00019 -0.01473 -0.00868 -0.02342 -3.11883 D22 -3.09798 -0.00007 0.00456 -0.00414 0.00042 -3.09756 D23 -1.00736 -0.00008 0.00478 -0.00432 0.00046 -1.00690 D24 1.08571 -0.00006 0.00460 -0.00399 0.00061 1.08632 D25 1.01699 0.00003 0.00257 -0.00117 0.00140 1.01839 D26 3.10761 0.00001 0.00278 -0.00134 0.00144 3.10905 D27 -1.08251 0.00004 0.00261 -0.00102 0.00159 -1.08092 D28 -1.00856 0.00003 0.00275 -0.00116 0.00158 -1.00698 D29 1.08205 0.00002 0.00296 -0.00134 0.00162 1.08368 D30 -3.10806 0.00004 0.00279 -0.00101 0.00177 -3.10629 D31 -3.08730 -0.00021 -0.01447 -0.00328 -0.01775 -3.10505 D32 -0.98771 0.00008 -0.01698 -0.00045 -0.01742 -1.00513 D33 1.09003 -0.00000 -0.01721 -0.00057 -0.01779 1.07224 D34 -1.04261 0.00008 -0.00228 -0.00307 -0.00535 -1.04796 D35 1.05873 0.00012 -0.00296 -0.00245 -0.00541 1.05333 D36 -3.13403 0.00014 -0.00304 -0.00245 -0.00548 -3.13951 D37 3.13511 -0.00012 0.00076 -0.00572 -0.00496 3.13015 D38 -1.04673 -0.00007 0.00008 -0.00510 -0.00502 -1.05175 D39 1.04369 -0.00006 -0.00000 -0.00510 -0.00510 1.03859 D40 1.06792 -0.00011 0.00026 -0.00574 -0.00547 1.06245 D41 -3.11392 -0.00006 -0.00042 -0.00512 -0.00553 -3.11945 D42 -1.02349 -0.00004 -0.00050 -0.00511 -0.00561 -1.02910 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.088627 0.001800 NO RMS Displacement 0.020479 0.001200 NO Predicted change in Energy=-1.180538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648076 0.536952 -0.157705 2 6 0 0.237421 0.157279 1.264544 3 6 0 1.431559 0.121547 2.224410 4 6 0 1.055746 -0.194102 3.671795 5 1 0 1.935465 -0.163141 4.318623 6 1 0 0.332992 0.530838 4.056678 7 1 0 0.607813 -1.185621 3.761013 8 1 0 2.179532 -0.591774 1.863806 9 1 0 1.909614 1.105186 2.175395 10 1 0 -0.463319 0.913594 1.631369 11 8 0 -0.556545 -1.045151 1.299176 12 6 0 0.084752 -2.255480 0.898507 13 6 0 -0.940156 -3.372326 0.961781 14 1 0 -1.330519 -3.485026 1.975521 15 1 0 -1.777111 -3.167920 0.290425 16 1 0 -0.484212 -4.318950 0.662872 17 1 0 0.474962 -2.162724 -0.120883 18 1 0 0.930579 -2.480446 1.558046 19 1 0 -0.215545 0.512016 -0.825458 20 1 0 1.055821 1.550346 -0.166791 21 1 0 1.415287 -0.130385 -0.556586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528261 0.000000 3 C 2.541826 1.532510 0.000000 4 C 3.919912 2.566707 1.528331 0.000000 5 H 4.710096 3.509048 2.172716 1.092360 0.000000 6 H 4.226150 2.818634 2.175218 1.093639 1.765826 7 H 4.280798 2.858833 2.179081 1.091656 1.766084 8 H 2.775948 2.166100 1.094681 2.165609 2.503881 9 H 2.712513 2.127066 1.094753 2.157882 2.490531 10 H 2.139590 1.094354 2.137661 2.774507 3.759634 11 O 2.465089 1.441325 2.483908 2.992171 4.013117 12 C 3.038190 2.445137 3.036802 3.589323 4.415905 13 C 4.365568 3.733156 4.407540 4.629136 5.462275 14 H 4.964051 4.028685 4.549548 4.404745 5.214566 15 H 4.450666 4.008015 4.985624 5.319993 6.248063 16 H 5.053238 4.573772 5.081987 5.332866 6.040703 17 H 2.705472 2.712609 3.410773 4.312446 5.083366 18 H 3.482571 2.743028 2.732287 3.116243 3.741722 19 H 1.091951 2.167746 3.488139 4.726528 5.616426 20 H 1.092385 2.158503 2.810780 4.216378 4.881469 21 H 1.092271 2.187838 2.792431 4.244118 4.902991 6 7 8 9 10 6 H 0.000000 7 H 1.763286 0.000000 8 H 3.078743 2.534235 0.000000 9 H 2.520880 3.075169 1.746315 0.000000 10 H 2.581228 3.176383 3.050380 2.442025 0.000000 11 O 3.298308 2.726921 2.830278 3.387278 1.988901 12 C 4.218915 3.100344 2.843910 4.031705 3.298561 13 C 5.141399 3.874737 4.275227 5.444461 4.364038 14 H 4.819300 3.497481 4.550148 5.622140 4.496480 15 H 5.684893 4.654283 4.976653 5.950167 4.492542 16 H 5.975466 4.539686 4.735991 6.118773 5.321460 17 H 4.972670 4.005183 3.051628 4.243861 3.662580 18 H 3.958296 2.575619 2.284832 3.767809 3.669855 19 H 4.912891 4.959396 3.766548 3.724684 2.501731 20 H 4.404494 4.807688 3.158279 2.532384 2.438569 21 H 4.784432 4.517433 2.579777 3.038868 3.066953 11 12 13 14 15 11 O 0.000000 12 C 1.427128 0.000000 13 C 2.382590 1.517163 0.000000 14 H 2.647540 2.162113 1.092132 0.000000 15 H 2.648303 2.160750 1.092243 1.771877 0.000000 16 H 3.335847 2.153404 1.092396 1.770512 1.770643 17 H 2.080756 1.095456 2.153568 3.066456 2.500285 18 H 2.082936 1.095913 2.156532 2.509189 3.067746 19 H 2.656148 3.274335 4.336750 5.006495 4.150375 20 H 3.389010 4.069662 5.430497 5.969848 5.522371 21 H 2.858106 2.898905 4.285292 5.020421 4.487253 16 17 18 19 20 16 H 0.000000 17 H 2.486684 0.000000 18 H 2.486577 1.768427 0.000000 19 H 5.062168 2.850871 3.993685 0.000000 20 H 6.124433 3.758510 4.386118 1.768712 0.000000 21 H 4.758072 2.281326 3.198343 1.773297 1.762388 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 0.758204 2.038758 -0.104485 2 6 0 0.763503 0.605228 0.425183 3 6 0 1.611649 -0.331640 -0.441716 4 6 0 1.694019 -1.762952 0.087771 5 1 0 2.344528 -2.374585 -0.541509 6 1 0 2.097979 -1.782919 1.103874 7 1 0 0.710626 -2.236174 0.114434 8 1 0 1.237159 -0.329978 -1.470346 9 1 0 2.616358 0.100520 -0.489480 10 1 0 1.196742 0.613764 1.430091 11 8 0 -0.568161 0.108580 0.664825 12 6 0 -1.412328 -0.054731 -0.474213 13 6 0 -2.767927 -0.532455 0.011496 14 1 0 -2.678759 -1.484814 0.538578 15 1 0 -3.214858 0.197181 0.690376 16 1 0 -3.443651 -0.671453 -0.835503 17 1 0 -1.519906 0.894513 -1.010298 18 1 0 -0.982416 -0.782501 -1.171745 19 1 0 0.112515 2.671250 0.508212 20 1 0 1.769669 2.449832 -0.068985 21 1 0 0.416583 2.093473 -1.140515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1852433 1.7853349 1.2962037 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 335.2438751195 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.78D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002722 -0.000325 -0.000205 Ang= -0.31 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. Inv3: Mode=1 IEnd= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1221 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1181 282. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393842617 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013365 0.000068294 0.000034748 2 6 0.000023102 -0.000151212 -0.000262202 3 6 -0.000038570 0.000208623 0.000047370 4 6 -0.000051035 0.000030136 0.000028466 5 1 0.000018931 -0.000021883 0.000053299 6 1 0.000000160 0.000046150 0.000017972 7 1 0.000019512 -0.000005306 0.000011498 8 1 -0.000064439 -0.000120536 -0.000036861 9 1 0.000083837 -0.000066222 0.000066992 10 1 -0.000149464 -0.000122375 -0.000083483 11 8 0.000601773 0.000133201 0.000375633 12 6 -0.000413329 -0.000005974 -0.000485903 13 6 -0.000048190 0.000030950 0.000051264 14 1 0.000015029 -0.000043546 0.000047194 15 1 0.000022778 -0.000053672 0.000053917 16 1 0.000082340 0.000001699 0.000008099 17 1 0.000119195 -0.000019820 -0.000034956 18 1 -0.000157049 0.000000157 0.000149469 19 1 -0.000002545 0.000037436 -0.000062372 20 1 -0.000012356 0.000010017 0.000049835 21 1 -0.000036317 0.000043884 -0.000029980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601773 RMS 0.000141592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562880 RMS 0.000102425 Search for a local minimum. Step number 20 out of a maximum of 109 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 14 16 15 17 18 19 20 DE= -1.41D-05 DEPred=-1.18D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 6.5865D-01 1.8397D-01 Trust test= 1.19D+00 RLast= 6.13D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00196 0.00253 0.00306 0.00349 0.00527 Eigenvalues --- 0.00925 0.03343 0.04201 0.04720 0.05278 Eigenvalues --- 0.05367 0.05423 0.05447 0.05484 0.05592 Eigenvalues --- 0.05633 0.05953 0.07437 0.07674 0.08566 Eigenvalues --- 0.11592 0.12536 0.13705 0.15293 0.15688 Eigenvalues --- 0.15989 0.16006 0.16041 0.16046 0.16065 Eigenvalues --- 0.16521 0.16767 0.20578 0.21274 0.22117 Eigenvalues --- 0.24294 0.28483 0.28928 0.28960 0.29855 Eigenvalues --- 0.30404 0.31916 0.31955 0.31995 0.32074 Eigenvalues --- 0.32119 0.32131 0.32139 0.32174 0.32238 Eigenvalues --- 0.32268 0.32701 0.32860 0.35490 0.38711 Eigenvalues --- 0.42590 0.46481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.37341527D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23412 -1.12818 -0.71146 0.60552 Iteration 1 RMS(Cart)= 0.01646469 RMS(Int)= 0.00015257 Iteration 2 RMS(Cart)= 0.00019458 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88799 0.00003 0.00010 -0.00018 -0.00008 2.88791 R2 2.06349 0.00004 -0.00005 0.00022 0.00017 2.06366 R3 2.06431 0.00000 -0.00007 0.00009 0.00002 2.06433 R4 2.06409 -0.00004 0.00009 -0.00007 0.00001 2.06411 R5 2.89602 0.00009 0.00049 -0.00009 0.00041 2.89643 R6 2.06803 -0.00002 0.00046 -0.00030 0.00016 2.06819 R7 2.72371 -0.00016 -0.00056 -0.00009 -0.00065 2.72306 R8 2.88813 0.00010 -0.00004 0.00026 0.00022 2.88834 R9 2.06865 0.00005 -0.00008 0.00029 0.00021 2.06886 R10 2.06878 -0.00003 -0.00013 -0.00001 -0.00014 2.06865 R11 2.06426 0.00005 0.00011 0.00009 0.00020 2.06446 R12 2.06668 0.00004 0.00009 0.00010 0.00020 2.06688 R13 2.06293 -0.00000 0.00025 -0.00024 0.00001 2.06294 R14 2.69688 -0.00004 0.00088 -0.00084 0.00004 2.69692 R15 2.86702 0.00001 0.00073 -0.00072 0.00001 2.86703 R16 2.07011 0.00007 0.00025 -0.00014 0.00012 2.07023 R17 2.07097 -0.00003 0.00008 0.00012 0.00020 2.07118 R18 2.06383 0.00004 0.00010 -0.00002 0.00007 2.06391 R19 2.06404 -0.00006 -0.00055 0.00041 -0.00014 2.06390 R20 2.06433 0.00003 -0.00009 0.00021 0.00011 2.06444 A1 1.92934 0.00008 0.00006 0.00062 0.00067 1.93001 A2 1.91613 -0.00011 -0.00150 0.00002 -0.00147 1.91465 A3 1.95714 0.00007 0.00176 -0.00079 0.00097 1.95811 A4 1.88737 -0.00001 -0.00011 -0.00013 -0.00024 1.88713 A5 1.89468 -0.00006 -0.00033 0.00012 -0.00020 1.89448 A6 1.87713 0.00001 0.00007 0.00016 0.00023 1.87737 A7 1.95984 0.00010 0.00020 0.00066 0.00086 1.96070 A8 1.88842 -0.00013 -0.00040 -0.00096 -0.00135 1.88707 A9 1.95804 0.00023 0.00233 0.00062 0.00295 1.96099 A10 1.88085 0.00007 0.00090 -0.00025 0.00066 1.88151 A11 1.97657 -0.00023 -0.00250 0.00025 -0.00226 1.97431 A12 1.78828 -0.00006 -0.00058 -0.00057 -0.00114 1.78714 A13 1.98928 -0.00000 -0.00045 -0.00012 -0.00056 1.98872 A14 1.91908 -0.00010 -0.00122 -0.00023 -0.00144 1.91763 A15 1.86635 0.00013 0.00258 -0.00008 0.00250 1.86885 A16 1.92346 0.00006 -0.00152 0.00091 -0.00060 1.92286 A17 1.91277 -0.00010 0.00082 -0.00067 0.00015 1.91292 A18 1.84665 0.00001 -0.00005 0.00017 0.00012 1.84676 A19 1.93573 0.00005 0.00001 0.00039 0.00040 1.93613 A20 1.93788 -0.00001 -0.00048 0.00062 0.00014 1.93801 A21 1.94538 0.00001 0.00049 -0.00111 -0.00062 1.94476 A22 1.88078 -0.00002 -0.00007 -0.00005 -0.00012 1.88066 A23 1.88368 -0.00003 -0.00031 0.00009 -0.00023 1.88345 A24 1.87773 0.00001 0.00036 0.00007 0.00043 1.87816 A25 2.04119 0.00056 0.00151 0.00038 0.00189 2.04308 A26 1.88498 0.00026 0.00141 -0.00039 0.00103 1.88601 A27 1.92785 -0.00001 0.00144 -0.00091 0.00054 1.92838 A28 1.93045 -0.00015 -0.00213 0.00095 -0.00117 1.92927 A29 1.91960 0.00007 0.00155 -0.00010 0.00146 1.92107 A30 1.92322 -0.00023 -0.00271 0.00019 -0.00251 1.92071 A31 1.87810 0.00007 0.00038 0.00025 0.00063 1.87873 A32 1.93493 0.00001 0.00079 -0.00063 0.00016 1.93508 A33 1.93291 0.00010 -0.00007 0.00122 0.00114 1.93405 A34 1.92254 -0.00013 -0.00059 -0.00098 -0.00157 1.92097 A35 1.89227 -0.00002 0.00028 0.00013 0.00042 1.89268 A36 1.88993 0.00001 -0.00053 0.00018 -0.00035 1.88958 A37 1.89000 0.00002 0.00011 0.00009 0.00020 1.89020 D1 3.09921 -0.00001 -0.00510 0.00344 -0.00166 3.09755 D2 -1.11038 0.00006 -0.00412 0.00291 -0.00121 -1.11158 D3 0.84955 0.00003 -0.00381 0.00200 -0.00182 0.84773 D4 -1.10324 -0.00003 -0.00615 0.00368 -0.00247 -1.10571 D5 0.97036 0.00004 -0.00516 0.00315 -0.00201 0.96834 D6 2.93028 0.00000 -0.00486 0.00224 -0.00262 2.92766 D7 0.98232 -0.00005 -0.00593 0.00339 -0.00254 0.97978 D8 3.05592 0.00002 -0.00494 0.00286 -0.00209 3.05383 D9 -1.26734 -0.00001 -0.00464 0.00195 -0.00270 -1.27004 D10 3.09703 -0.00015 -0.00859 -0.00232 -0.01091 3.08612 D11 -1.01656 -0.00015 -0.01186 -0.00139 -0.01326 -1.02981 D12 0.98047 -0.00011 -0.01116 -0.00135 -0.01250 0.96797 D13 1.01899 -0.00009 -0.00881 -0.00138 -0.01019 1.00880 D14 -3.09460 -0.00010 -0.01209 -0.00044 -0.01253 -3.10713 D15 -1.09757 -0.00006 -0.01138 -0.00040 -0.01178 -1.10935 D16 -0.94620 0.00006 -0.00734 -0.00067 -0.00801 -0.95421 D17 1.22339 0.00006 -0.01061 0.00026 -0.01036 1.21304 D18 -3.06276 0.00009 -0.00991 0.00030 -0.00960 -3.07237 D19 1.14291 -0.00001 -0.01638 -0.00078 -0.01716 1.12575 D20 -1.09797 -0.00015 -0.01654 -0.00245 -0.01899 -1.11695 D21 -3.11883 -0.00010 -0.01613 -0.00194 -0.01807 -3.13690 D22 -3.09756 -0.00007 -0.00414 -0.00066 -0.00480 -3.10236 D23 -1.00690 -0.00007 -0.00454 -0.00006 -0.00460 -1.01150 D24 1.08632 -0.00006 -0.00408 -0.00029 -0.00437 1.08195 D25 1.01839 0.00002 -0.00101 -0.00099 -0.00200 1.01639 D26 3.10905 0.00001 -0.00141 -0.00038 -0.00179 3.10725 D27 -1.08092 0.00003 -0.00095 -0.00061 -0.00157 -1.08249 D28 -1.00698 0.00003 -0.00055 -0.00132 -0.00187 -1.00886 D29 1.08368 0.00002 -0.00095 -0.00072 -0.00167 1.08200 D30 -3.10629 0.00004 -0.00049 -0.00095 -0.00144 -3.10773 D31 -3.10505 -0.00018 -0.00983 -0.00301 -0.01283 -3.11788 D32 -1.00513 0.00006 -0.00615 -0.00391 -0.01008 -1.01521 D33 1.07224 0.00003 -0.00613 -0.00357 -0.00970 1.06254 D34 -1.04796 0.00008 -0.00286 -0.00017 -0.00304 -1.05099 D35 1.05333 0.00013 -0.00203 0.00038 -0.00165 1.05168 D36 -3.13951 0.00013 -0.00232 0.00064 -0.00168 -3.14119 D37 3.13015 -0.00011 -0.00643 0.00123 -0.00520 3.12495 D38 -1.05175 -0.00006 -0.00560 0.00179 -0.00381 -1.05556 D39 1.03859 -0.00005 -0.00589 0.00205 -0.00384 1.03475 D40 1.06245 -0.00009 -0.00619 0.00086 -0.00533 1.05712 D41 -3.11945 -0.00004 -0.00536 0.00142 -0.00394 -3.12339 D42 -1.02910 -0.00003 -0.00565 0.00168 -0.00397 -1.03307 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.070056 0.001800 NO RMS Displacement 0.016480 0.001200 NO Predicted change in Energy=-5.280940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653723 0.537416 -0.155453 2 6 0 0.240286 0.154760 1.265143 3 6 0 1.431618 0.118480 2.228810 4 6 0 1.048994 -0.185471 3.677037 5 1 0 1.927252 -0.160310 4.326270 6 1 0 0.332697 0.548912 4.056347 7 1 0 0.590974 -1.172045 3.769849 8 1 0 2.174540 -0.603682 1.875090 9 1 0 1.918310 1.097556 2.175288 10 1 0 -0.462538 0.910092 1.630250 11 8 0 -0.552530 -1.048010 1.300057 12 6 0 0.081374 -2.255861 0.880512 13 6 0 -0.938022 -3.376278 0.965907 14 1 0 -1.300725 -3.495200 1.989207 15 1 0 -1.793189 -3.173112 0.317640 16 1 0 -0.485479 -4.319497 0.651260 17 1 0 0.448611 -2.159260 -0.147088 18 1 0 0.941800 -2.481112 1.520974 19 1 0 -0.207654 0.511147 -0.826196 20 1 0 1.057660 1.552372 -0.160674 21 1 0 1.424511 -0.126183 -0.553693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528218 0.000000 3 C 2.542704 1.532724 0.000000 4 C 3.920049 2.566514 1.528446 0.000000 5 H 4.711109 3.509362 2.173181 1.092463 0.000000 6 H 4.224033 2.820410 2.175498 1.093744 1.765916 7 H 4.281845 2.856037 2.178747 1.091661 1.766027 8 H 2.781744 2.165319 1.094791 2.165356 2.503201 9 H 2.710220 2.129082 1.094680 2.158036 2.491793 10 H 2.138613 1.094437 2.138400 2.770257 3.758375 11 O 2.467212 1.440983 2.481959 2.993139 4.011894 12 C 3.033679 2.446281 3.046073 3.611558 4.435296 13 C 4.371282 3.734458 4.407204 4.634620 5.462992 14 H 4.968041 4.027554 4.536716 4.395936 5.196460 15 H 4.469811 4.013416 4.988639 5.318791 6.244019 16 H 5.053531 4.574119 5.085230 5.347907 6.051926 17 H 2.704479 2.718912 3.435010 4.345139 5.117921 18 H 3.464810 2.739597 2.738399 3.151201 3.771860 19 H 1.092042 2.168262 3.489192 4.726896 5.617525 20 H 1.092395 2.157400 2.811677 4.212860 4.880793 21 H 1.092279 2.188489 2.793248 4.247776 4.905911 6 7 8 9 10 6 H 0.000000 7 H 1.763655 0.000000 8 H 3.078756 2.533935 0.000000 9 H 2.520627 3.074985 1.746420 0.000000 10 H 2.578526 3.165923 3.050515 2.449622 0.000000 11 O 3.306194 2.724492 2.822233 3.387407 1.987785 12 C 4.244507 3.127718 2.846090 4.036853 3.298668 13 C 5.154867 3.880536 4.266373 5.443934 4.363531 14 H 4.826590 3.485149 4.522319 5.611615 4.498667 15 H 5.687774 4.648252 4.976996 5.955223 4.490672 16 H 5.997119 4.559694 4.730829 6.119259 5.320484 17 H 5.001649 4.041937 3.080237 4.261490 3.661973 18 H 3.997520 2.625676 2.273717 3.766771 3.672108 19 H 4.912497 4.959291 3.770231 3.724581 2.501650 20 H 4.394971 4.805128 3.168647 2.530670 2.435351 21 H 4.785424 4.525664 2.586414 3.031289 3.066665 11 12 13 14 15 11 O 0.000000 12 C 1.427150 0.000000 13 C 2.383504 1.517166 0.000000 14 H 2.650182 2.162259 1.092172 0.000000 15 H 2.649610 2.161518 1.092171 1.772117 0.000000 16 H 3.335875 2.152318 1.092456 1.770366 1.770764 17 H 2.081199 1.095517 2.154678 3.067355 2.503903 18 H 2.082212 1.096021 2.154797 2.505302 3.067089 19 H 2.659109 3.263851 4.342481 5.017182 4.170856 20 H 3.389459 4.066921 5.435395 5.971763 5.539523 21 H 2.862664 2.897670 4.295796 5.024294 4.516258 16 17 18 19 20 16 H 0.000000 17 H 2.485257 0.000000 18 H 2.484590 1.768970 0.000000 19 H 5.059168 2.832480 3.972916 0.000000 20 H 6.125304 3.761295 4.371539 1.768641 0.000000 21 H 4.762757 2.291530 3.175365 1.773248 1.762553 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 0.757114 2.039136 -0.099331 2 6 0 0.762421 0.603345 0.424049 3 6 0 1.610781 -0.330762 -0.445992 4 6 0 1.704259 -1.760201 0.087030 5 1 0 2.350471 -2.371688 -0.546981 6 1 0 2.118787 -1.775592 1.099061 7 1 0 0.722809 -2.236699 0.124840 8 1 0 1.227333 -0.334540 -1.471429 9 1 0 2.612941 0.105869 -0.503898 10 1 0 1.195127 0.609065 1.429298 11 8 0 -0.567310 0.101967 0.662515 12 6 0 -1.421184 -0.039117 -0.472276 13 6 0 -2.767369 -0.544223 0.011922 14 1 0 -2.664296 -1.511270 0.508949 15 1 0 -3.215743 0.160085 0.716015 16 1 0 -3.448653 -0.664684 -0.833537 17 1 0 -1.542039 0.922438 -0.983121 18 1 0 -0.991318 -0.745657 -1.191497 19 1 0 0.109941 2.669124 0.514541 20 1 0 1.768629 2.449644 -0.058755 21 1 0 0.418367 2.099103 -1.136022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1861308 1.7810653 1.2937791 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 335.1192493582 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.79D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002012 -0.000632 -0.000981 Ang= -0.27 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. Inv3: Mode=1 IEnd= 6768012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1272 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1343 357. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393852916 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000478 -0.000035967 0.000013301 2 6 -0.000002483 0.000042186 0.000002279 3 6 0.000023350 0.000013619 -0.000016422 4 6 -0.000013945 -0.000012209 0.000031994 5 1 -0.000011875 0.000003712 -0.000004829 6 1 0.000022413 -0.000003226 -0.000017577 7 1 -0.000002720 -0.000002930 0.000001656 8 1 -0.000034690 -0.000007715 -0.000003276 9 1 -0.000002597 0.000001815 0.000002074 10 1 -0.000033535 -0.000077543 -0.000016705 11 8 0.000188530 -0.000022707 -0.000010332 12 6 -0.000121076 0.000067448 0.000047237 13 6 0.000025239 0.000019971 -0.000015369 14 1 0.000003332 0.000013708 -0.000001438 15 1 -0.000000686 -0.000022268 0.000014291 16 1 -0.000003651 -0.000011635 -0.000008099 17 1 0.000017870 -0.000008683 -0.000005373 18 1 -0.000036183 0.000029277 -0.000015186 19 1 0.000005987 0.000017430 -0.000012858 20 1 -0.000005185 -0.000019453 0.000006992 21 1 -0.000017618 0.000015169 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188530 RMS 0.000035574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132064 RMS 0.000024306 Search for a local minimum. Step number 21 out of a maximum of 109 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 14 16 15 17 18 19 20 21 DE= -1.03D-05 DEPred=-5.28D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 6.5865D-01 1.5769D-01 Trust test= 1.95D+00 RLast= 5.26D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00195 0.00255 0.00304 0.00348 0.00470 Eigenvalues --- 0.00820 0.03373 0.04252 0.04721 0.05248 Eigenvalues --- 0.05372 0.05405 0.05426 0.05483 0.05590 Eigenvalues --- 0.05638 0.05940 0.07267 0.07453 0.08505 Eigenvalues --- 0.11544 0.12351 0.13590 0.14962 0.15705 Eigenvalues --- 0.15993 0.16007 0.16033 0.16044 0.16054 Eigenvalues --- 0.16474 0.16768 0.20512 0.21121 0.22164 Eigenvalues --- 0.24010 0.28405 0.28887 0.28965 0.29521 Eigenvalues --- 0.29998 0.31854 0.31968 0.31988 0.32067 Eigenvalues --- 0.32120 0.32137 0.32143 0.32181 0.32241 Eigenvalues --- 0.32296 0.32583 0.32897 0.34533 0.38158 Eigenvalues --- 0.42525 0.47302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-5.14349429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31353 -0.54423 0.21529 0.14193 -0.12652 Iteration 1 RMS(Cart)= 0.00325384 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88791 -0.00002 -0.00005 -0.00011 -0.00016 2.88775 R2 2.06366 0.00000 0.00006 -0.00006 0.00000 2.06366 R3 2.06433 -0.00002 0.00001 -0.00009 -0.00007 2.06425 R4 2.06411 -0.00002 -0.00002 -0.00004 -0.00005 2.06405 R5 2.89643 -0.00002 0.00004 -0.00015 -0.00011 2.89632 R6 2.06819 -0.00004 -0.00004 -0.00004 -0.00008 2.06811 R7 2.72306 -0.00009 -0.00009 -0.00016 -0.00025 2.72281 R8 2.88834 0.00002 0.00006 -0.00003 0.00003 2.88838 R9 2.06886 -0.00002 0.00008 -0.00014 -0.00006 2.06879 R10 2.06865 0.00000 -0.00001 -0.00000 -0.00001 2.06863 R11 2.06446 -0.00001 0.00003 -0.00008 -0.00005 2.06441 R12 2.06688 -0.00002 0.00004 -0.00013 -0.00008 2.06679 R13 2.06294 0.00000 -0.00005 0.00007 0.00002 2.06296 R14 2.69692 -0.00013 -0.00014 -0.00020 -0.00034 2.69658 R15 2.86703 -0.00002 -0.00014 0.00011 -0.00003 2.86700 R16 2.07023 0.00001 -0.00003 0.00007 0.00004 2.07026 R17 2.07118 -0.00004 0.00005 -0.00018 -0.00013 2.07105 R18 2.06391 -0.00000 -0.00000 -0.00003 -0.00003 2.06388 R19 2.06390 -0.00001 0.00006 -0.00012 -0.00006 2.06385 R20 2.06444 0.00001 0.00005 -0.00001 0.00004 2.06448 A1 1.93001 0.00003 0.00020 0.00001 0.00021 1.93023 A2 1.91465 -0.00002 -0.00019 -0.00009 -0.00028 1.91438 A3 1.95811 -0.00000 -0.00004 0.00014 0.00010 1.95821 A4 1.88713 -0.00001 -0.00005 -0.00001 -0.00006 1.88707 A5 1.89448 -0.00001 0.00001 0.00003 0.00004 1.89452 A6 1.87737 0.00000 0.00006 -0.00009 -0.00003 1.87734 A7 1.96070 0.00000 0.00019 -0.00022 -0.00003 1.96067 A8 1.88707 0.00000 -0.00034 0.00061 0.00026 1.88734 A9 1.96099 0.00002 0.00053 -0.00036 0.00017 1.96116 A10 1.88151 0.00002 0.00001 0.00044 0.00045 1.88195 A11 1.97431 -0.00002 -0.00023 -0.00016 -0.00039 1.97392 A12 1.78714 -0.00003 -0.00023 -0.00021 -0.00044 1.78670 A13 1.98872 -0.00001 -0.00007 -0.00008 -0.00016 1.98856 A14 1.91763 -0.00002 -0.00019 -0.00011 -0.00030 1.91734 A15 1.86885 0.00001 0.00023 -0.00000 0.00023 1.86908 A16 1.92286 0.00001 0.00010 -0.00017 -0.00007 1.92279 A17 1.91292 -0.00000 -0.00010 0.00028 0.00018 1.91310 A18 1.84676 0.00001 0.00004 0.00012 0.00015 1.84691 A19 1.93613 0.00001 0.00011 -0.00008 0.00003 1.93616 A20 1.93801 -0.00002 0.00015 -0.00036 -0.00021 1.93781 A21 1.94476 0.00001 -0.00030 0.00034 0.00003 1.94479 A22 1.88066 0.00000 -0.00002 -0.00002 -0.00004 1.88062 A23 1.88345 -0.00000 0.00000 0.00008 0.00008 1.88353 A24 1.87816 0.00001 0.00006 0.00005 0.00012 1.87827 A25 2.04308 0.00009 0.00025 0.00022 0.00047 2.04355 A26 1.88601 0.00004 0.00003 0.00024 0.00026 1.88627 A27 1.92838 0.00000 -0.00016 0.00024 0.00008 1.92846 A28 1.92927 -0.00003 0.00009 -0.00029 -0.00020 1.92907 A29 1.92107 -0.00000 0.00014 -0.00004 0.00010 1.92116 A30 1.92071 -0.00000 -0.00021 0.00005 -0.00016 1.92055 A31 1.87873 -0.00000 0.00012 -0.00020 -0.00008 1.87865 A32 1.93508 -0.00003 -0.00011 -0.00007 -0.00018 1.93491 A33 1.93405 0.00003 0.00035 -0.00009 0.00027 1.93432 A34 1.92097 0.00001 -0.00036 0.00041 0.00006 1.92103 A35 1.89268 -0.00001 0.00007 -0.00015 -0.00007 1.89261 A36 1.88958 0.00001 0.00000 0.00003 0.00003 1.88961 A37 1.89020 -0.00002 0.00004 -0.00015 -0.00011 1.89010 D1 3.09755 -0.00001 0.00015 -0.00002 0.00012 3.09768 D2 -1.11158 0.00003 0.00005 0.00079 0.00083 -1.11075 D3 0.84773 0.00001 -0.00015 0.00070 0.00055 0.84828 D4 -1.10571 -0.00001 0.00009 -0.00008 0.00001 -1.10570 D5 0.96834 0.00002 -0.00001 0.00073 0.00072 0.96906 D6 2.92766 0.00000 -0.00021 0.00064 0.00043 2.92809 D7 0.97978 -0.00002 0.00001 -0.00016 -0.00015 0.97963 D8 3.05383 0.00001 -0.00009 0.00065 0.00056 3.05439 D9 -1.27004 -0.00000 -0.00028 0.00056 0.00028 -1.26976 D10 3.08612 0.00000 -0.00153 0.00096 -0.00056 3.08556 D11 -1.02981 -0.00000 -0.00160 0.00059 -0.00101 -1.03082 D12 0.96797 0.00000 -0.00152 0.00067 -0.00085 0.96711 D13 1.00880 -0.00002 -0.00122 0.00006 -0.00116 1.00764 D14 -3.10713 -0.00002 -0.00128 -0.00032 -0.00161 -3.10874 D15 -1.10935 -0.00002 -0.00121 -0.00024 -0.00145 -1.11080 D16 -0.95421 0.00001 -0.00083 0.00013 -0.00070 -0.95491 D17 1.21304 0.00001 -0.00090 -0.00025 -0.00114 1.21190 D18 -3.07237 0.00001 -0.00082 -0.00017 -0.00099 -3.07335 D19 1.12575 -0.00001 -0.00288 -0.00005 -0.00294 1.12281 D20 -1.11695 -0.00001 -0.00340 0.00070 -0.00270 -1.11966 D21 -3.13690 -0.00001 -0.00318 0.00038 -0.00280 -3.13970 D22 -3.10236 -0.00001 -0.00056 -0.00031 -0.00087 -3.10323 D23 -1.01150 -0.00001 -0.00042 -0.00063 -0.00104 -1.01254 D24 1.08195 -0.00001 -0.00044 -0.00058 -0.00101 1.08093 D25 1.01639 0.00001 -0.00034 0.00004 -0.00030 1.01609 D26 3.10725 0.00001 -0.00020 -0.00028 -0.00048 3.10677 D27 -1.08249 0.00001 -0.00022 -0.00023 -0.00045 -1.08293 D28 -1.00886 0.00000 -0.00039 -0.00017 -0.00055 -1.00941 D29 1.08200 -0.00001 -0.00024 -0.00049 -0.00072 1.08128 D30 -3.10773 -0.00001 -0.00026 -0.00044 -0.00070 -3.10843 D31 -3.11788 -0.00002 -0.00271 -0.00112 -0.00382 -3.12170 D32 -1.01521 0.00001 -0.00262 -0.00087 -0.00349 -1.01870 D33 1.06254 -0.00002 -0.00252 -0.00115 -0.00367 1.05886 D34 -1.05099 0.00002 -0.00051 0.00036 -0.00015 -1.05114 D35 1.05168 0.00001 -0.00025 0.00007 -0.00018 1.05150 D36 -3.14119 0.00002 -0.00021 0.00010 -0.00011 -3.14130 D37 3.12495 -0.00001 -0.00040 -0.00006 -0.00046 3.12449 D38 -1.05556 -0.00001 -0.00015 -0.00035 -0.00050 -1.05606 D39 1.03475 -0.00001 -0.00010 -0.00032 -0.00042 1.03433 D40 1.05712 -0.00000 -0.00051 0.00018 -0.00033 1.05680 D41 -3.12339 -0.00001 -0.00025 -0.00011 -0.00036 -3.12375 D42 -1.03307 -0.00000 -0.00021 -0.00008 -0.00029 -1.03336 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014204 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-2.530593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655219 0.537608 -0.155149 2 6 0 0.240694 0.154823 1.265005 3 6 0 1.431312 0.118075 2.229442 4 6 0 1.047299 -0.185283 3.677443 5 1 0 1.925134 -0.161395 4.327254 6 1 0 0.331994 0.550329 4.056112 7 1 0 0.587643 -1.171129 3.769995 8 1 0 2.173615 -0.605007 1.876406 9 1 0 1.918977 1.096659 2.175936 10 1 0 -0.462752 0.909707 1.629714 11 8 0 -0.551928 -1.047929 1.299428 12 6 0 0.080665 -2.255284 0.877100 13 6 0 -0.937180 -3.376671 0.967827 14 1 0 -1.294424 -3.495671 1.993020 15 1 0 -1.795954 -3.174657 0.324034 16 1 0 -0.485366 -4.319543 0.651030 17 1 0 0.442979 -2.158681 -0.152266 18 1 0 0.944288 -2.479594 1.513458 19 1 0 -0.205573 0.511869 -0.826662 20 1 0 1.059366 1.552442 -0.159597 21 1 0 1.426207 -0.125954 -0.552988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528134 0.000000 3 C 2.542558 1.532665 0.000000 4 C 3.919829 2.566348 1.528463 0.000000 5 H 4.710969 3.509231 2.173196 1.092437 0.000000 6 H 4.223666 2.820468 2.175332 1.093699 1.765832 7 H 4.281484 2.855433 2.178791 1.091669 1.766064 8 H 2.781781 2.165026 1.094758 2.165292 2.503037 9 H 2.709904 2.129198 1.094672 2.158176 2.492170 10 H 2.138704 1.094394 2.138653 2.769919 3.758455 11 O 2.467170 1.440849 2.481478 2.992764 4.011173 12 C 3.032474 2.446364 3.047280 3.614029 4.437342 13 C 4.372458 3.734588 4.406209 4.633047 5.460457 14 H 4.968207 4.026500 4.532626 4.390856 5.189567 15 H 4.474235 4.014823 4.988779 5.316559 6.241155 16 H 5.053986 4.574284 5.085026 5.347928 6.051060 17 H 2.704631 2.720639 3.439906 4.350422 5.123675 18 H 3.459960 2.738052 2.738195 3.155520 3.775389 19 H 1.092043 2.168342 3.489160 4.726803 5.617478 20 H 1.092356 2.157094 2.811274 4.212210 4.880433 21 H 1.092251 2.188464 2.793115 4.247780 4.905808 6 7 8 9 10 6 H 0.000000 7 H 1.763700 0.000000 8 H 3.078553 2.534064 0.000000 9 H 2.520328 3.075116 1.746490 0.000000 10 H 2.578407 3.164492 3.050516 2.450703 0.000000 11 O 3.306819 2.723509 2.820934 3.387167 1.987305 12 C 4.247440 3.130697 2.846484 4.037560 3.298318 13 C 5.154574 3.878356 4.264351 5.443147 4.363050 14 H 4.824075 3.478982 4.516286 5.607932 4.497891 15 H 5.686132 4.644385 4.976991 5.956039 4.490463 16 H 5.998193 4.559803 4.729641 6.118942 5.320093 17 H 5.006146 4.047261 3.086182 4.265717 3.662077 18 H 4.002553 2.632725 2.270915 3.765433 3.671599 19 H 4.912427 4.958924 3.770215 3.724418 2.501639 20 H 4.393803 4.804379 3.168824 2.530096 2.435485 21 H 4.785234 4.525899 2.586516 3.030616 3.066749 11 12 13 14 15 11 O 0.000000 12 C 1.426969 0.000000 13 C 2.383572 1.517151 0.000000 14 H 2.650248 2.162107 1.092156 0.000000 15 H 2.649899 2.161672 1.092141 1.772032 0.000000 16 H 3.335912 2.152362 1.092477 1.770389 1.770687 17 H 2.081111 1.095536 2.154750 3.067306 2.504374 18 H 2.081859 1.095952 2.154619 2.504841 3.067046 19 H 2.659547 3.262189 4.344673 5.019620 4.176588 20 H 3.389240 4.065880 5.436307 5.971393 5.543664 21 H 2.862604 2.896495 4.297166 5.023842 4.521734 16 17 18 19 20 16 H 0.000000 17 H 2.485242 0.000000 18 H 2.484573 1.768879 0.000000 19 H 5.060079 2.829712 3.968274 0.000000 20 H 6.125644 3.761971 4.366884 1.768570 0.000000 21 H 4.763398 2.293316 3.168922 1.773252 1.762482 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 0.758498 2.038693 -0.098754 2 6 0 0.762850 0.602800 0.424108 3 6 0 1.610309 -0.331569 -0.446424 4 6 0 1.703369 -1.761030 0.086662 5 1 0 2.348227 -2.373118 -0.548103 6 1 0 2.119402 -1.776410 1.098026 7 1 0 0.721583 -2.236728 0.125994 8 1 0 1.225785 -0.335276 -1.471423 9 1 0 2.612599 0.104620 -0.505264 10 1 0 1.195050 0.607674 1.429533 11 8 0 -0.567009 0.101970 0.662206 12 6 0 -1.422405 -0.035063 -0.471708 13 6 0 -2.766782 -0.545601 0.011770 14 1 0 -2.660744 -1.515082 0.503366 15 1 0 -3.215765 0.153738 0.720367 16 1 0 -3.449137 -0.662981 -0.833286 17 1 0 -1.546007 0.928778 -0.977604 18 1 0 -0.992161 -0.737024 -1.195070 19 1 0 0.112073 2.669164 0.515410 20 1 0 1.770394 2.448156 -0.058147 21 1 0 0.419739 2.099354 -1.135371 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1856590 1.7813473 1.2937745 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 335.1273705567 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.79D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000350 -0.000096 0.000164 Ang= -0.05 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. Inv3: Mode=1 IEnd= 6723027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1204 101. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1314 378. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393853199 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010835 0.000012668 0.000002546 2 6 -0.000000272 -0.000011402 -0.000019288 3 6 0.000011518 -0.000002830 0.000007913 4 6 0.000003958 0.000001362 0.000010383 5 1 0.000002035 -0.000000332 0.000005487 6 1 -0.000005503 0.000005145 0.000004807 7 1 0.000004713 0.000005986 -0.000006672 8 1 -0.000002293 0.000000372 -0.000004822 9 1 -0.000000948 0.000001432 0.000011907 10 1 0.000003092 -0.000010305 -0.000007902 11 8 0.000013257 -0.000056443 -0.000009477 12 6 -0.000037589 0.000037633 0.000027664 13 6 0.000019957 0.000009515 0.000000968 14 1 -0.000004532 0.000001091 0.000006784 15 1 -0.000010021 0.000000102 -0.000005316 16 1 -0.000000209 0.000005237 -0.000002005 17 1 0.000007640 -0.000003695 -0.000010415 18 1 0.000007891 -0.000006497 -0.000002650 19 1 0.000001527 0.000007569 -0.000010005 20 1 0.000005755 0.000007333 -0.000009995 21 1 -0.000009139 -0.000003940 0.000010090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056443 RMS 0.000012778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050576 RMS 0.000009201 Search for a local minimum. Step number 22 out of a maximum of 109 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 14 16 15 17 18 19 20 21 22 DE= -2.83D-07 DEPred=-2.53D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.20D-03 DXMaxT set to 3.92D-01 ITU= 0 1 1 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00173 0.00249 0.00298 0.00327 0.00470 Eigenvalues --- 0.00819 0.03385 0.04391 0.04711 0.05255 Eigenvalues --- 0.05334 0.05394 0.05426 0.05493 0.05594 Eigenvalues --- 0.05626 0.05934 0.07274 0.07461 0.08505 Eigenvalues --- 0.11556 0.12275 0.13552 0.14908 0.15530 Eigenvalues --- 0.15975 0.16009 0.16038 0.16043 0.16174 Eigenvalues --- 0.16473 0.16729 0.20705 0.21139 0.22197 Eigenvalues --- 0.24048 0.28005 0.28941 0.28964 0.29162 Eigenvalues --- 0.30338 0.31773 0.31970 0.31983 0.32064 Eigenvalues --- 0.32120 0.32136 0.32173 0.32235 0.32260 Eigenvalues --- 0.32315 0.32676 0.32998 0.33574 0.37632 Eigenvalues --- 0.42940 0.46289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-5.50925108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15949 -0.03517 -0.28493 0.12055 0.14239 RFO-DIIS coefs: -0.10232 Iteration 1 RMS(Cart)= 0.00055384 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88775 0.00001 -0.00006 0.00008 0.00001 2.88777 R2 2.06366 0.00000 0.00003 -0.00002 0.00001 2.06367 R3 2.06425 0.00001 0.00001 0.00001 0.00002 2.06428 R4 2.06405 -0.00001 -0.00001 -0.00002 -0.00002 2.06403 R5 2.89632 0.00003 -0.00007 0.00015 0.00008 2.89640 R6 2.06811 -0.00001 -0.00006 0.00003 -0.00003 2.06807 R7 2.72281 0.00001 -0.00006 0.00008 0.00002 2.72283 R8 2.88838 0.00001 0.00004 -0.00000 0.00004 2.88841 R9 2.06879 -0.00000 0.00004 -0.00004 -0.00000 2.06879 R10 2.06863 0.00000 0.00000 -0.00000 -0.00000 2.06863 R11 2.06441 0.00000 0.00001 0.00001 0.00001 2.06442 R12 2.06679 0.00001 0.00000 0.00001 0.00002 2.06681 R13 2.06296 -0.00001 -0.00003 0.00000 -0.00002 2.06293 R14 2.69658 -0.00005 -0.00021 0.00003 -0.00017 2.69641 R15 2.86700 -0.00001 -0.00012 0.00007 -0.00005 2.86695 R16 2.07026 0.00001 -0.00002 0.00006 0.00005 2.07031 R17 2.07105 0.00001 0.00001 0.00000 0.00002 2.07107 R18 2.06388 0.00001 -0.00001 0.00003 0.00002 2.06390 R19 2.06385 0.00001 0.00007 -0.00004 0.00003 2.06388 R20 2.06448 -0.00000 0.00004 -0.00005 -0.00001 2.06447 A1 1.93023 0.00002 0.00010 0.00001 0.00011 1.93034 A2 1.91438 0.00002 0.00002 0.00007 0.00009 1.91447 A3 1.95821 -0.00002 -0.00015 0.00001 -0.00013 1.95808 A4 1.88707 -0.00001 -0.00002 -0.00002 -0.00004 1.88702 A5 1.89452 0.00000 0.00003 -0.00005 -0.00002 1.89451 A6 1.87734 0.00000 0.00002 -0.00003 -0.00002 1.87732 A7 1.96067 0.00000 0.00009 -0.00004 0.00005 1.96073 A8 1.88734 -0.00000 -0.00007 -0.00001 -0.00008 1.88726 A9 1.96116 0.00000 0.00007 0.00001 0.00008 1.96124 A10 1.88195 -0.00000 0.00002 -0.00006 -0.00003 1.88192 A11 1.97392 -0.00000 -0.00000 0.00003 0.00003 1.97394 A12 1.78670 -0.00000 -0.00014 0.00007 -0.00007 1.78663 A13 1.98856 0.00001 -0.00006 0.00009 0.00003 1.98859 A14 1.91734 -0.00001 -0.00009 0.00004 -0.00004 1.91729 A15 1.86908 0.00000 0.00001 0.00004 0.00005 1.86913 A16 1.92279 0.00000 0.00014 -0.00009 0.00005 1.92283 A17 1.91310 -0.00001 -0.00005 -0.00006 -0.00011 1.91299 A18 1.84691 0.00000 0.00007 -0.00004 0.00003 1.84694 A19 1.93616 0.00001 0.00006 -0.00001 0.00004 1.93620 A20 1.93781 0.00000 0.00007 -0.00008 -0.00001 1.93780 A21 1.94479 -0.00001 -0.00017 0.00011 -0.00006 1.94473 A22 1.88062 -0.00000 -0.00001 0.00000 -0.00000 1.88062 A23 1.88353 0.00000 0.00003 -0.00002 0.00001 1.88354 A24 1.87827 0.00000 0.00002 -0.00000 0.00002 1.87830 A25 2.04355 0.00002 -0.00001 0.00014 0.00013 2.04368 A26 1.88627 -0.00002 -0.00006 -0.00003 -0.00009 1.88619 A27 1.92846 0.00001 -0.00014 0.00021 0.00007 1.92853 A28 1.92907 0.00001 0.00012 0.00003 0.00014 1.92921 A29 1.92116 0.00000 -0.00001 -0.00002 -0.00003 1.92114 A30 1.92055 0.00000 0.00009 -0.00011 -0.00002 1.92053 A31 1.87865 -0.00000 0.00001 -0.00008 -0.00007 1.87857 A32 1.93491 0.00000 -0.00015 0.00014 -0.00001 1.93490 A33 1.93432 0.00000 0.00022 -0.00020 0.00003 1.93434 A34 1.92103 -0.00000 -0.00011 0.00011 0.00001 1.92104 A35 1.89261 -0.00000 -0.00001 -0.00003 -0.00003 1.89258 A36 1.88961 0.00000 0.00004 -0.00001 0.00003 1.88964 A37 1.89010 -0.00000 -0.00000 -0.00003 -0.00003 1.89007 D1 3.09768 0.00000 0.00075 0.00010 0.00085 3.09853 D2 -1.11075 0.00000 0.00079 0.00000 0.00079 -1.10996 D3 0.84828 -0.00000 0.00062 0.00008 0.00070 0.84898 D4 -1.10570 0.00001 0.00080 0.00013 0.00092 -1.10478 D5 0.96906 0.00001 0.00084 0.00003 0.00087 0.96992 D6 2.92809 0.00000 0.00067 0.00011 0.00078 2.92886 D7 0.97963 0.00001 0.00074 0.00014 0.00088 0.98051 D8 3.05439 0.00000 0.00078 0.00005 0.00082 3.05522 D9 -1.26976 -0.00000 0.00060 0.00013 0.00073 -1.26903 D10 3.08556 -0.00001 -0.00021 0.00000 -0.00021 3.08535 D11 -1.03082 -0.00000 -0.00015 -0.00001 -0.00016 -1.03098 D12 0.96711 -0.00000 -0.00011 -0.00001 -0.00012 0.96699 D13 1.00764 -0.00000 -0.00020 0.00007 -0.00013 1.00751 D14 -3.10874 0.00000 -0.00014 0.00006 -0.00008 -3.10882 D15 -1.11080 0.00000 -0.00010 0.00006 -0.00004 -1.11084 D16 -0.95491 0.00000 -0.00004 0.00001 -0.00003 -0.95494 D17 1.21190 0.00001 0.00002 -0.00000 0.00002 1.21191 D18 -3.07335 0.00001 0.00006 -0.00000 0.00005 -3.07330 D19 1.12281 0.00000 -0.00014 -0.00005 -0.00018 1.12263 D20 -1.11966 -0.00001 -0.00032 -0.00003 -0.00035 -1.12000 D21 -3.13970 -0.00000 -0.00027 -0.00001 -0.00028 -3.13998 D22 -3.10323 -0.00000 -0.00023 0.00012 -0.00011 -3.10334 D23 -1.01254 -0.00000 -0.00016 0.00006 -0.00009 -1.01263 D24 1.08093 -0.00000 -0.00019 0.00008 -0.00011 1.08083 D25 1.01609 -0.00000 -0.00017 0.00006 -0.00011 1.01598 D26 3.10677 0.00000 -0.00010 0.00001 -0.00009 3.10668 D27 -1.08293 -0.00000 -0.00013 0.00003 -0.00011 -1.08304 D28 -1.00941 0.00000 -0.00030 0.00019 -0.00011 -1.00952 D29 1.08128 0.00000 -0.00023 0.00014 -0.00009 1.08119 D30 -3.10843 0.00000 -0.00026 0.00015 -0.00011 -3.10853 D31 -3.12170 0.00000 -0.00056 -0.00012 -0.00067 -3.12238 D32 -1.01870 -0.00000 -0.00069 -0.00003 -0.00072 -1.01942 D33 1.05886 0.00000 -0.00070 0.00002 -0.00068 1.05819 D34 -1.05114 -0.00000 -0.00015 0.00017 0.00001 -1.05113 D35 1.05150 -0.00000 -0.00011 0.00010 -0.00002 1.05148 D36 -3.14130 -0.00000 -0.00004 0.00001 -0.00003 -3.14133 D37 3.12449 0.00000 0.00006 -0.00006 -0.00000 3.12449 D38 -1.05606 -0.00000 0.00011 -0.00013 -0.00003 -1.05609 D39 1.03433 -0.00000 0.00018 -0.00022 -0.00004 1.03429 D40 1.05680 0.00000 0.00001 0.00011 0.00012 1.05692 D41 -3.12375 0.00000 0.00005 0.00005 0.00009 -3.12366 D42 -1.03336 0.00000 0.00012 -0.00004 0.00008 -1.03328 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-2.593297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655406 0.537780 -0.155163 2 6 0 0.240774 0.154729 1.264895 3 6 0 1.431259 0.118080 2.229571 4 6 0 1.047047 -0.185262 3.677543 5 1 0 1.924780 -0.161412 4.327503 6 1 0 0.331703 0.550378 4.056109 7 1 0 0.587355 -1.171090 3.769973 8 1 0 2.173661 -0.604940 1.876622 9 1 0 1.918855 1.096706 2.176227 10 1 0 -0.462811 0.909484 1.629553 11 8 0 -0.551784 -1.048083 1.299153 12 6 0 0.080636 -2.255333 0.876573 13 6 0 -0.937067 -3.376740 0.968197 14 1 0 -1.293585 -3.495588 1.993674 15 1 0 -1.796341 -3.174888 0.324993 16 1 0 -0.485444 -4.319631 0.651201 17 1 0 0.442212 -2.158900 -0.153096 18 1 0 0.944770 -2.479573 1.512278 19 1 0 -0.205389 0.512819 -0.826712 20 1 0 1.060236 1.552356 -0.159369 21 1 0 1.425941 -0.126178 -0.553186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528140 0.000000 3 C 2.542646 1.532709 0.000000 4 C 3.919924 2.566426 1.528482 0.000000 5 H 4.711101 3.509329 2.173246 1.092443 0.000000 6 H 4.223713 2.820582 2.175350 1.093708 1.765841 7 H 4.281537 2.855403 2.178754 1.091658 1.766068 8 H 2.781915 2.165030 1.094756 2.165342 2.503094 9 H 2.709996 2.129272 1.094671 2.158111 2.492165 10 H 2.138640 1.094378 2.138654 2.769911 3.758503 11 O 2.467247 1.440861 2.481546 2.992902 4.011292 12 C 3.032544 2.446393 3.047602 3.614496 4.437826 13 C 4.372800 3.734516 4.406109 4.632796 5.460169 14 H 4.968312 4.026188 4.531999 4.390015 5.188580 15 H 4.474988 4.014922 4.988833 5.316231 6.240823 16 H 5.054326 4.574266 5.085104 5.347924 6.051047 17 H 2.705095 2.721057 3.440923 4.351421 5.124816 18 H 3.459553 2.737946 2.738427 3.156374 3.776213 19 H 1.092048 2.168435 3.489312 4.726968 5.617663 20 H 1.092368 2.157176 2.811021 4.212052 4.880211 21 H 1.092239 2.188366 2.793461 4.248073 4.906242 6 7 8 9 10 6 H 0.000000 7 H 1.763714 0.000000 8 H 3.078593 2.534101 0.000000 9 H 2.520215 3.075031 1.746508 0.000000 10 H 2.578446 3.164338 3.050493 2.450762 0.000000 11 O 3.307028 2.723549 2.820975 3.387246 1.987247 12 C 4.247883 3.131152 2.846867 4.037861 3.298240 13 C 5.154342 3.877977 4.264357 5.443101 4.362801 14 H 4.823385 3.477997 4.515677 5.607340 4.497491 15 H 5.685720 4.643824 4.977259 5.956195 4.490243 16 H 5.998177 4.559710 4.729845 6.119074 5.319900 17 H 5.006976 4.048123 3.087468 4.266754 3.662224 18 H 4.003440 2.633830 2.270940 3.765560 3.671613 19 H 4.912415 4.959184 3.770580 3.724376 2.501369 20 H 4.393743 4.804217 3.168422 2.529792 2.435815 21 H 4.785467 4.526011 2.586941 3.031188 3.066648 11 12 13 14 15 11 O 0.000000 12 C 1.426879 0.000000 13 C 2.383405 1.517125 0.000000 14 H 2.650076 2.162089 1.092169 0.000000 15 H 2.649756 2.161681 1.092157 1.772036 0.000000 16 H 3.335757 2.152340 1.092472 1.770417 1.770678 17 H 2.081099 1.095561 2.154726 3.067303 2.504380 18 H 2.081888 1.095961 2.154587 2.504847 3.067050 19 H 2.660020 3.262768 4.345770 5.020564 4.178125 20 H 3.389422 4.065868 5.436599 5.971415 5.544499 21 H 2.862249 2.896094 4.297042 5.023469 4.522049 16 17 18 19 20 16 H 0.000000 17 H 2.485196 0.000000 18 H 2.484508 1.768859 0.000000 19 H 5.061149 2.830411 3.968393 0.000000 20 H 6.125878 3.762368 4.366255 1.768556 0.000000 21 H 4.763297 2.293416 3.167986 1.773237 1.762471 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 0.758886 2.038700 -0.098611 2 6 0 0.762855 0.602725 0.424047 3 6 0 1.610308 -0.331775 -0.446430 4 6 0 1.703202 -1.761267 0.086656 5 1 0 2.347959 -2.373473 -0.548106 6 1 0 2.119250 -1.776694 1.098023 7 1 0 0.721336 -2.236777 0.125991 8 1 0 1.225861 -0.335386 -1.471456 9 1 0 2.612689 0.104219 -0.505152 10 1 0 1.194919 0.607443 1.429513 11 8 0 -0.567109 0.102088 0.662033 12 6 0 -1.422651 -0.034464 -0.471715 13 6 0 -2.766677 -0.545790 0.011823 14 1 0 -2.660135 -1.515559 0.502770 15 1 0 -3.215721 0.152911 0.721036 16 1 0 -3.449254 -0.662837 -0.833093 17 1 0 -1.546783 0.929678 -0.976963 18 1 0 -0.992439 -0.735765 -1.195750 19 1 0 0.113162 2.669500 0.515964 20 1 0 1.770995 2.447732 -0.058664 21 1 0 0.419488 2.099532 -1.134996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1854014 1.7813496 1.2937044 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 335.1233774792 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.79D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000042 -0.000010 0.000042 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. Inv3: Mode=1 IEnd= 6723027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1073 890. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1383 737. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393853227 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000051 -0.000000545 0.000003448 2 6 -0.000008800 0.000013218 -0.000005990 3 6 0.000004166 -0.000003701 0.000001387 4 6 -0.000000981 -0.000000682 -0.000002834 5 1 0.000000817 0.000000119 -0.000000755 6 1 -0.000002337 0.000000324 0.000001702 7 1 0.000000511 -0.000000392 0.000000125 8 1 0.000001591 -0.000001097 0.000000867 9 1 -0.000002400 0.000000425 -0.000000525 10 1 -0.000000547 -0.000000791 0.000001240 11 8 0.000012491 -0.000007341 0.000002560 12 6 -0.000011671 0.000008820 -0.000000033 13 6 0.000001648 -0.000008683 0.000000435 14 1 0.000000171 -0.000000236 -0.000000643 15 1 -0.000001195 0.000001606 -0.000000576 16 1 -0.000000119 0.000000465 -0.000000427 17 1 0.000003171 0.000000662 -0.000001735 18 1 0.000003978 0.000002558 0.000003409 19 1 0.000000092 0.000000023 -0.000001040 20 1 -0.000000258 -0.000000124 -0.000000196 21 1 -0.000000380 -0.000004629 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013218 RMS 0.000003884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008285 RMS 0.000002179 Search for a local minimum. Step number 23 out of a maximum of 109 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 14 16 15 17 18 19 20 21 22 23 DE= -2.77D-08 DEPred=-2.59D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.85D-03 DXMaxT set to 3.92D-01 ITU= 0 0 1 1 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00168 0.00238 0.00286 0.00308 0.00481 Eigenvalues --- 0.00806 0.03380 0.04525 0.04703 0.05268 Eigenvalues --- 0.05371 0.05387 0.05428 0.05495 0.05590 Eigenvalues --- 0.05604 0.05929 0.07260 0.07466 0.08533 Eigenvalues --- 0.11780 0.12575 0.13603 0.14946 0.15211 Eigenvalues --- 0.15937 0.16016 0.16042 0.16071 0.16200 Eigenvalues --- 0.16370 0.16523 0.20738 0.21341 0.22206 Eigenvalues --- 0.24090 0.27961 0.28739 0.28964 0.29107 Eigenvalues --- 0.30615 0.31669 0.31960 0.31990 0.32065 Eigenvalues --- 0.32120 0.32144 0.32184 0.32234 0.32309 Eigenvalues --- 0.32369 0.32723 0.33030 0.33501 0.37281 Eigenvalues --- 0.41830 0.46139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-2.52756832D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.33664 -0.46753 0.13665 -0.00782 0.00206 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028562 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88777 -0.00000 0.00002 -0.00004 -0.00001 2.88775 R2 2.06367 0.00000 0.00000 -0.00000 0.00000 2.06367 R3 2.06428 -0.00000 0.00002 -0.00002 0.00000 2.06428 R4 2.06403 0.00000 -0.00000 0.00001 0.00001 2.06404 R5 2.89640 0.00000 0.00004 -0.00003 0.00001 2.89641 R6 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 R7 2.72283 -0.00000 0.00004 -0.00004 -0.00001 2.72283 R8 2.88841 -0.00000 0.00001 -0.00001 0.00000 2.88841 R9 2.06879 0.00000 0.00001 -0.00000 0.00001 2.06880 R10 2.06863 -0.00000 0.00000 -0.00001 -0.00001 2.06862 R11 2.06442 0.00000 0.00001 -0.00001 0.00000 2.06442 R12 2.06681 0.00000 0.00002 -0.00001 0.00001 2.06682 R13 2.06293 0.00000 -0.00001 0.00001 -0.00000 2.06293 R14 2.69641 -0.00001 -0.00001 -0.00003 -0.00004 2.69637 R15 2.86695 0.00001 -0.00001 0.00003 0.00001 2.86696 R16 2.07031 0.00000 0.00001 -0.00000 0.00001 2.07032 R17 2.07107 0.00000 0.00002 -0.00000 0.00002 2.07109 R18 2.06390 -0.00000 0.00001 -0.00001 0.00000 2.06390 R19 2.06388 0.00000 0.00002 -0.00001 0.00001 2.06389 R20 2.06447 -0.00000 -0.00001 0.00000 -0.00000 2.06447 A1 1.93034 0.00000 0.00001 0.00000 0.00002 1.93036 A2 1.91447 0.00000 0.00006 -0.00004 0.00002 1.91449 A3 1.95808 -0.00000 -0.00005 0.00002 -0.00004 1.95804 A4 1.88702 -0.00000 -0.00001 0.00001 0.00000 1.88702 A5 1.89451 -0.00000 -0.00001 0.00000 -0.00001 1.89449 A6 1.87732 0.00000 -0.00000 0.00001 0.00001 1.87733 A7 1.96073 0.00000 0.00003 -0.00003 -0.00000 1.96072 A8 1.88726 0.00000 -0.00007 0.00012 0.00005 1.88731 A9 1.96124 -0.00000 0.00001 -0.00004 -0.00003 1.96121 A10 1.88192 0.00000 -0.00007 0.00008 0.00002 1.88194 A11 1.97394 -0.00000 0.00005 -0.00010 -0.00004 1.97390 A12 1.78663 0.00000 0.00003 -0.00001 0.00002 1.78665 A13 1.98859 -0.00000 0.00003 -0.00004 -0.00001 1.98858 A14 1.91729 0.00000 0.00002 -0.00001 0.00001 1.91730 A15 1.86913 -0.00000 -0.00000 -0.00001 -0.00001 1.86912 A16 1.92283 -0.00000 0.00002 -0.00003 -0.00000 1.92283 A17 1.91299 0.00000 -0.00006 0.00006 -0.00000 1.91299 A18 1.84694 0.00000 -0.00001 0.00003 0.00002 1.84696 A19 1.93620 -0.00000 0.00001 -0.00002 -0.00001 1.93619 A20 1.93780 0.00000 0.00002 -0.00001 0.00002 1.93782 A21 1.94473 -0.00000 -0.00003 0.00002 -0.00001 1.94472 A22 1.88062 0.00000 0.00000 0.00000 0.00000 1.88062 A23 1.88354 0.00000 -0.00001 0.00001 -0.00000 1.88354 A24 1.87830 -0.00000 -0.00000 0.00000 -0.00000 1.87830 A25 2.04368 -0.00001 -0.00001 -0.00001 -0.00002 2.04366 A26 1.88619 0.00001 -0.00006 0.00011 0.00005 1.88624 A27 1.92853 -0.00000 0.00002 -0.00000 0.00001 1.92854 A28 1.92921 -0.00000 0.00007 -0.00011 -0.00005 1.92917 A29 1.92114 -0.00000 -0.00001 0.00002 0.00000 1.92114 A30 1.92053 0.00000 -0.00000 0.00002 0.00001 1.92054 A31 1.87857 -0.00000 -0.00001 -0.00002 -0.00003 1.87854 A32 1.93490 0.00000 0.00002 -0.00002 0.00000 1.93490 A33 1.93434 -0.00000 -0.00002 0.00001 -0.00001 1.93433 A34 1.92104 0.00000 -0.00001 0.00003 0.00001 1.92105 A35 1.89258 0.00000 0.00000 -0.00001 -0.00001 1.89256 A36 1.88964 -0.00000 0.00000 0.00000 0.00001 1.88965 A37 1.89007 0.00000 0.00001 -0.00000 0.00000 1.89007 D1 3.09853 -0.00000 0.00028 -0.00003 0.00025 3.09878 D2 -1.10996 -0.00000 0.00017 0.00013 0.00030 -1.10966 D3 0.84898 0.00000 0.00017 0.00017 0.00034 0.84932 D4 -1.10478 -0.00000 0.00032 -0.00004 0.00028 -1.10450 D5 0.96992 0.00000 0.00021 0.00012 0.00033 0.97025 D6 2.92886 0.00000 0.00021 0.00016 0.00036 2.92923 D7 0.98051 -0.00000 0.00032 -0.00004 0.00028 0.98079 D8 3.05522 0.00000 0.00021 0.00012 0.00033 3.05555 D9 -1.26903 0.00000 0.00021 0.00015 0.00037 -1.26866 D10 3.08535 0.00000 -0.00006 0.00022 0.00016 3.08551 D11 -1.03098 0.00000 0.00000 0.00015 0.00015 -1.03083 D12 0.96699 0.00000 -0.00000 0.00017 0.00017 0.96716 D13 1.00751 0.00000 0.00005 0.00004 0.00009 1.00761 D14 -3.10882 -0.00000 0.00011 -0.00003 0.00008 -3.10873 D15 -1.11084 -0.00000 0.00011 -0.00001 0.00010 -1.11074 D16 -0.95494 0.00000 0.00003 0.00005 0.00008 -0.95486 D17 1.21191 -0.00000 0.00009 -0.00002 0.00007 1.21198 D18 -3.07330 -0.00000 0.00009 0.00000 0.00009 -3.07321 D19 1.12263 -0.00000 0.00027 -0.00025 0.00003 1.12265 D20 -1.12000 0.00000 0.00018 -0.00009 0.00009 -1.11991 D21 -3.13998 0.00000 0.00022 -0.00014 0.00008 -3.13990 D22 -3.10334 0.00000 0.00005 -0.00000 0.00005 -3.10329 D23 -1.01263 0.00000 0.00008 -0.00002 0.00006 -1.01258 D24 1.08083 0.00000 0.00007 -0.00001 0.00006 1.08089 D25 1.01598 -0.00000 -0.00001 0.00006 0.00005 1.01603 D26 3.10668 0.00000 0.00002 0.00004 0.00006 3.10674 D27 -1.08304 0.00000 0.00001 0.00005 0.00006 -1.08298 D28 -1.00952 -0.00000 0.00002 0.00001 0.00003 -1.00948 D29 1.08119 -0.00000 0.00005 -0.00001 0.00004 1.08123 D30 -3.10853 0.00000 0.00004 0.00000 0.00005 -3.10849 D31 -3.12238 0.00000 0.00024 0.00020 0.00044 -3.12194 D32 -1.01942 0.00000 0.00019 0.00029 0.00048 -1.01894 D33 1.05819 -0.00000 0.00023 0.00018 0.00042 1.05860 D34 -1.05113 0.00000 0.00002 -0.00008 -0.00006 -1.05119 D35 1.05148 -0.00000 0.00002 -0.00010 -0.00008 1.05140 D36 -3.14133 -0.00000 0.00001 -0.00008 -0.00008 -3.14141 D37 3.12449 -0.00000 0.00004 -0.00015 -0.00011 3.12438 D38 -1.05609 -0.00000 0.00004 -0.00017 -0.00013 -1.05622 D39 1.03429 -0.00000 0.00003 -0.00016 -0.00013 1.03416 D40 1.05692 0.00000 0.00006 -0.00014 -0.00008 1.05684 D41 -3.12366 -0.00000 0.00007 -0.00017 -0.00010 -3.12375 D42 -1.03328 -0.00000 0.00005 -0.00015 -0.00009 -1.03338 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.117235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 -DE/DX = 0.0 ! ! R2 R(1,19) 1.092 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4409 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4269 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5171 -DE/DX = 0.0 ! ! R16 R(12,17) 1.0956 -DE/DX = 0.0 ! ! R17 R(12,18) 1.096 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0922 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.6004 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.691 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1897 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.1184 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.5472 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.5627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3413 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.1321 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.3705 -DE/DX = 0.0 ! ! A10 A(3,2,10) 107.8261 -DE/DX = 0.0 ! ! A11 A(3,2,11) 113.0987 -DE/DX = 0.0 ! ! A12 A(10,2,11) 102.3665 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9378 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8527 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.093 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1703 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6061 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8222 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.936 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0278 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4248 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7513 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.9191 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6186 -DE/DX = 0.0 ! ! A25 A(2,11,12) 117.0943 -DE/DX = 0.0 ! ! A26 A(11,12,13) 108.0707 -DE/DX = 0.0 ! ! A27 A(11,12,17) 110.4965 -DE/DX = 0.0 ! ! A28 A(11,12,18) 110.5359 -DE/DX = 0.0 ! ! A29 A(13,12,17) 110.073 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.0382 -DE/DX = 0.0 ! ! A31 A(17,12,18) 107.6343 -DE/DX = 0.0 ! ! A32 A(12,13,14) 110.8617 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.8297 -DE/DX = 0.0 ! ! A34 A(12,13,16) 110.0674 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.4366 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.2686 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.2929 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 177.5325 -DE/DX = 0.0 ! ! D2 D(19,1,2,10) -63.5959 -DE/DX = 0.0 ! ! D3 D(19,1,2,11) 48.6432 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -63.2992 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) 55.5725 -DE/DX = 0.0 ! ! D6 D(20,1,2,11) 167.8116 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 56.1793 -DE/DX = 0.0 ! ! D8 D(21,1,2,10) 175.051 -DE/DX = 0.0 ! ! D9 D(21,1,2,11) -72.71 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.7774 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -59.0711 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 55.4045 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7264 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -178.1221 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.6466 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -54.7142 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 69.4373 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -176.0871 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 64.3217 -DE/DX = 0.0 ! ! D20 D(3,2,11,12) -64.1715 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) -179.9078 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -177.8083 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -58.0197 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 61.9268 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 58.2113 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 177.9999 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -62.0537 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -57.841 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) 61.9476 -DE/DX = 0.0 ! ! D30 D(9,3,4,7) -178.1059 -DE/DX = 0.0 ! ! D31 D(2,11,12,13) -178.899 -DE/DX = 0.0 ! ! D32 D(2,11,12,17) -58.4086 -DE/DX = 0.0 ! ! D33 D(2,11,12,18) 60.6296 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -60.2253 -DE/DX = 0.0 ! ! D35 D(11,12,13,15) 60.2456 -DE/DX = 0.0 ! ! D36 D(11,12,13,16) -179.9849 -DE/DX = 0.0 ! ! D37 D(17,12,13,14) 179.0199 -DE/DX = 0.0 ! ! D38 D(17,12,13,15) -60.5093 -DE/DX = 0.0 ! ! D39 D(17,12,13,16) 59.2602 -DE/DX = 0.0 ! ! D40 D(18,12,13,14) 60.5569 -DE/DX = 0.0 ! ! D41 D(18,12,13,15) -178.9723 -DE/DX = 0.0 ! ! D42 D(18,12,13,16) -59.2028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655406 0.537780 -0.155163 2 6 0 0.240774 0.154729 1.264895 3 6 0 1.431259 0.118080 2.229571 4 6 0 1.047047 -0.185262 3.677543 5 1 0 1.924780 -0.161412 4.327503 6 1 0 0.331703 0.550378 4.056109 7 1 0 0.587355 -1.171090 3.769973 8 1 0 2.173661 -0.604940 1.876622 9 1 0 1.918855 1.096706 2.176227 10 1 0 -0.462811 0.909484 1.629553 11 8 0 -0.551784 -1.048083 1.299153 12 6 0 0.080636 -2.255333 0.876573 13 6 0 -0.937067 -3.376740 0.968197 14 1 0 -1.293585 -3.495588 1.993674 15 1 0 -1.796341 -3.174888 0.324993 16 1 0 -0.485444 -4.319631 0.651201 17 1 0 0.442212 -2.158900 -0.153096 18 1 0 0.944770 -2.479573 1.512278 19 1 0 -0.205389 0.512819 -0.826712 20 1 0 1.060236 1.552356 -0.159369 21 1 0 1.425941 -0.126178 -0.553186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528140 0.000000 3 C 2.542646 1.532709 0.000000 4 C 3.919924 2.566426 1.528482 0.000000 5 H 4.711101 3.509329 2.173246 1.092443 0.000000 6 H 4.223713 2.820582 2.175350 1.093708 1.765841 7 H 4.281537 2.855403 2.178754 1.091658 1.766068 8 H 2.781915 2.165030 1.094756 2.165342 2.503094 9 H 2.709996 2.129272 1.094671 2.158111 2.492165 10 H 2.138640 1.094378 2.138654 2.769911 3.758503 11 O 2.467247 1.440861 2.481546 2.992902 4.011292 12 C 3.032544 2.446393 3.047602 3.614496 4.437826 13 C 4.372800 3.734516 4.406109 4.632796 5.460169 14 H 4.968312 4.026188 4.531999 4.390015 5.188580 15 H 4.474988 4.014922 4.988833 5.316231 6.240823 16 H 5.054326 4.574266 5.085104 5.347924 6.051047 17 H 2.705095 2.721057 3.440923 4.351421 5.124816 18 H 3.459553 2.737946 2.738427 3.156374 3.776213 19 H 1.092048 2.168435 3.489312 4.726968 5.617663 20 H 1.092368 2.157176 2.811021 4.212052 4.880211 21 H 1.092239 2.188366 2.793461 4.248073 4.906242 6 7 8 9 10 6 H 0.000000 7 H 1.763714 0.000000 8 H 3.078593 2.534101 0.000000 9 H 2.520215 3.075031 1.746508 0.000000 10 H 2.578446 3.164338 3.050493 2.450762 0.000000 11 O 3.307028 2.723549 2.820975 3.387246 1.987247 12 C 4.247883 3.131152 2.846867 4.037861 3.298240 13 C 5.154342 3.877977 4.264357 5.443101 4.362801 14 H 4.823385 3.477997 4.515677 5.607340 4.497491 15 H 5.685720 4.643824 4.977259 5.956195 4.490243 16 H 5.998177 4.559710 4.729845 6.119074 5.319900 17 H 5.006976 4.048123 3.087468 4.266754 3.662224 18 H 4.003440 2.633830 2.270940 3.765560 3.671613 19 H 4.912415 4.959184 3.770580 3.724376 2.501369 20 H 4.393743 4.804217 3.168422 2.529792 2.435815 21 H 4.785467 4.526011 2.586941 3.031188 3.066648 11 12 13 14 15 11 O 0.000000 12 C 1.426879 0.000000 13 C 2.383405 1.517125 0.000000 14 H 2.650076 2.162089 1.092169 0.000000 15 H 2.649756 2.161681 1.092157 1.772036 0.000000 16 H 3.335757 2.152340 1.092472 1.770417 1.770678 17 H 2.081099 1.095561 2.154726 3.067303 2.504380 18 H 2.081888 1.095961 2.154587 2.504847 3.067050 19 H 2.660020 3.262768 4.345770 5.020564 4.178125 20 H 3.389422 4.065868 5.436599 5.971415 5.544499 21 H 2.862249 2.896094 4.297042 5.023469 4.522049 16 17 18 19 20 16 H 0.000000 17 H 2.485196 0.000000 18 H 2.484508 1.768859 0.000000 19 H 5.061149 2.830411 3.968393 0.000000 20 H 6.125878 3.762368 4.366255 1.768556 0.000000 21 H 4.763297 2.293416 3.167986 1.773237 1.762471 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 0.758886 2.038700 -0.098611 2 6 0 0.762855 0.602725 0.424047 3 6 0 1.610308 -0.331775 -0.446430 4 6 0 1.703202 -1.761267 0.086656 5 1 0 2.347959 -2.373473 -0.548106 6 1 0 2.119250 -1.776694 1.098023 7 1 0 0.721336 -2.236777 0.125991 8 1 0 1.225861 -0.335386 -1.471456 9 1 0 2.612689 0.104219 -0.505152 10 1 0 1.194919 0.607443 1.429513 11 8 0 -0.567109 0.102088 0.662033 12 6 0 -1.422651 -0.034464 -0.471715 13 6 0 -2.766677 -0.545790 0.011823 14 1 0 -2.660135 -1.515559 0.502770 15 1 0 -3.215721 0.152911 0.721036 16 1 0 -3.449254 -0.662837 -0.833093 17 1 0 -1.546783 0.929678 -0.976963 18 1 0 -0.992439 -0.735765 -1.195750 19 1 0 0.113162 2.669500 0.515964 20 1 0 1.770995 2.447732 -0.058664 21 1 0 0.419488 2.099532 -1.134996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1854014 1.7813496 1.2937044 ********************************************************************** 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 -- -19.12089 -10.21821 -10.21136 -10.16364 -10.15849 Alpha occ. eigenvalues -- -10.15701 -10.15518 -1.02675 -0.79690 -0.75030 Alpha occ. eigenvalues -- -0.72414 -0.64073 -0.62182 -0.56333 -0.49621 Alpha occ. eigenvalues -- -0.47775 -0.45805 -0.43413 -0.42497 -0.40767 Alpha occ. eigenvalues -- -0.39440 -0.38336 -0.36684 -0.36519 -0.35534 Alpha occ. eigenvalues -- -0.34039 -0.33766 -0.30305 -0.25969 Alpha virt. eigenvalues -- 0.00445 0.01808 0.01956 0.02406 0.04371 Alpha virt. eigenvalues -- 0.05006 0.05115 0.05644 0.06363 0.07397 Alpha virt. eigenvalues -- 0.07835 0.08217 0.09075 0.09322 0.09910 Alpha virt. eigenvalues -- 0.10494 0.11520 0.12448 0.13257 0.14299 Alpha virt. eigenvalues -- 0.14564 0.15346 0.16373 0.17423 0.17863 Alpha virt. eigenvalues -- 0.18236 0.18610 0.19312 0.20201 0.21029 Alpha virt. eigenvalues -- 0.21764 0.22332 0.23074 0.23768 0.24490 Alpha virt. eigenvalues -- 0.25014 0.25259 0.25806 0.26292 0.27407 Alpha virt. eigenvalues -- 0.28006 0.29382 0.30110 0.32693 0.32852 Alpha virt. eigenvalues -- 0.35134 0.37035 0.37431 0.40022 0.40447 Alpha virt. eigenvalues -- 0.42241 0.42840 0.44831 0.45711 0.47877 Alpha virt. eigenvalues -- 0.49191 0.50689 0.51564 0.53518 0.53672 Alpha virt. eigenvalues -- 0.54681 0.55736 0.57860 0.58592 0.59288 Alpha virt. eigenvalues -- 0.59634 0.61604 0.62757 0.62845 0.63724 Alpha virt. eigenvalues -- 0.64388 0.65364 0.66713 0.67552 0.68154 Alpha virt. eigenvalues -- 0.70022 0.70584 0.72441 0.73652 0.74177 Alpha virt. eigenvalues -- 0.74563 0.75341 0.80411 0.81657 0.84067 Alpha virt. eigenvalues -- 0.85463 0.87027 0.89887 0.92975 0.93949 Alpha virt. eigenvalues -- 0.94309 0.95674 0.97814 0.98749 1.02136 Alpha virt. eigenvalues -- 1.04513 1.05950 1.08946 1.11827 1.14910 Alpha virt. eigenvalues -- 1.16782 1.19249 1.20263 1.20784 1.22080 Alpha virt. eigenvalues -- 1.24867 1.25691 1.26117 1.27593 1.30831 Alpha virt. eigenvalues -- 1.31333 1.32867 1.34260 1.36302 1.37895 Alpha virt. eigenvalues -- 1.42390 1.42894 1.45675 1.46352 1.48549 Alpha virt. eigenvalues -- 1.51736 1.54669 1.61094 1.67608 1.71846 Alpha virt. eigenvalues -- 1.74344 1.75437 1.77099 1.77583 1.79545 Alpha virt. eigenvalues -- 1.82148 1.82928 1.86043 1.87085 1.91537 Alpha virt. eigenvalues -- 1.94993 1.96400 2.01674 2.05547 2.09625 Alpha virt. eigenvalues -- 2.13075 2.15264 2.17227 2.18145 2.19701 Alpha virt. eigenvalues -- 2.21474 2.22427 2.24355 2.26166 2.30078 Alpha virt. eigenvalues -- 2.30878 2.33244 2.34195 2.36313 2.36716 Alpha virt. eigenvalues -- 2.38456 2.39803 2.40921 2.42144 2.42911 Alpha virt. eigenvalues -- 2.44524 2.46845 2.48816 2.51378 2.51986 Alpha virt. eigenvalues -- 2.54581 2.56095 2.66353 2.68022 2.68481 Alpha virt. eigenvalues -- 2.69465 2.70723 2.72655 2.77257 2.78639 Alpha virt. eigenvalues -- 2.80974 2.83577 2.84175 2.86390 2.88473 Alpha virt. eigenvalues -- 2.95407 2.99892 3.16420 3.19521 3.24637 Alpha virt. eigenvalues -- 3.25867 3.26441 3.26869 3.27894 3.29872 Alpha virt. eigenvalues -- 3.31716 3.32859 3.33497 3.38198 3.40365 Alpha virt. eigenvalues -- 3.41856 3.43309 3.43990 3.46557 3.48744 Alpha virt. eigenvalues -- 3.52825 3.53651 3.54099 3.55192 3.57964 Alpha virt. eigenvalues -- 3.61233 3.61748 3.62999 3.65408 3.68489 Alpha virt. eigenvalues -- 3.72745 3.76472 3.79702 3.81769 3.92466 Alpha virt. eigenvalues -- 4.04404 4.10921 4.19891 4.22621 4.23473 Alpha virt. eigenvalues -- 4.24700 4.25493 4.25794 4.27215 4.29127 Alpha virt. eigenvalues -- 4.38724 4.48512 4.50669 4.54818 5.15913 Alpha virt. eigenvalues -- 5.40234 5.73518 7.04726 7.08186 7.10880 Alpha virt. eigenvalues -- 7.41296 7.55290 23.87457 23.93236 23.95527 Alpha virt. eigenvalues -- 23.99914 24.06115 24.07904 50.01207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405988 0.114164 -0.030963 -0.066388 0.001491 -0.000594 2 C 0.114164 4.909998 0.165966 0.073782 0.014504 -0.017098 3 C -0.030963 0.165966 5.218307 0.102507 -0.032857 -0.035149 4 C -0.066388 0.073782 0.102507 5.216511 0.396389 0.423802 5 H 0.001491 0.014504 -0.032857 0.396389 0.571512 -0.029448 6 H -0.000594 -0.017098 -0.035149 0.423802 -0.029448 0.570157 7 H -0.001276 -0.008402 -0.062967 0.441843 -0.029602 -0.033325 8 H -0.020528 -0.031008 0.438701 -0.040188 -0.005304 0.007177 9 H 0.002327 -0.069572 0.425928 -0.023113 -0.005722 -0.006341 10 H -0.042680 0.460912 -0.058182 -0.014599 -0.000283 0.004157 11 O -0.050160 0.225474 -0.017896 -0.025528 0.000314 -0.000874 12 C -0.069215 -0.014883 0.002833 -0.010566 -0.000744 0.000780 13 C 0.020354 -0.003451 -0.007353 -0.003263 0.000578 -0.000343 14 H -0.001739 0.000453 -0.001857 0.001957 -0.000004 -0.000010 15 H 0.002031 -0.003463 -0.000234 0.000035 -0.000000 0.000001 16 H 0.000404 0.000986 0.000757 -0.000487 0.000000 0.000001 17 H -0.003013 0.024389 -0.028002 0.006631 0.000011 -0.000024 18 H 0.006962 -0.032053 0.036197 -0.008447 -0.000071 -0.000059 19 H 0.416619 -0.040889 0.015971 -0.001173 0.000013 -0.000008 20 H 0.419421 -0.062109 0.008584 -0.001236 -0.000023 0.000046 21 H 0.422937 -0.015299 -0.029316 -0.000987 -0.000017 0.000026 7 8 9 10 11 12 1 C -0.001276 -0.020528 0.002327 -0.042680 -0.050160 -0.069215 2 C -0.008402 -0.031008 -0.069572 0.460912 0.225474 -0.014883 3 C -0.062967 0.438701 0.425928 -0.058182 -0.017896 0.002833 4 C 0.441843 -0.040188 -0.023113 -0.014599 -0.025528 -0.010566 5 H -0.029602 -0.005304 -0.005722 -0.000283 0.000314 -0.000744 6 H -0.033325 0.007177 -0.006341 0.004157 -0.000874 0.000780 7 H 0.564252 -0.006355 0.007813 0.000385 0.003195 0.003419 8 H -0.006355 0.582809 -0.037991 0.008245 -0.007842 0.001391 9 H 0.007813 -0.037991 0.593926 -0.005308 0.009091 0.000521 10 H 0.000385 0.008245 -0.005308 0.626027 -0.070213 0.017945 11 O 0.003195 -0.007842 0.009091 -0.070213 8.341023 0.197897 12 C 0.003419 0.001391 0.000521 0.017945 0.197897 4.933747 13 C -0.000750 0.001934 0.000140 -0.002873 -0.109659 0.224754 14 H 0.000262 0.000019 0.000002 0.000004 0.000253 -0.046294 15 H -0.000009 -0.000008 0.000003 0.000009 -0.000131 -0.042212 16 H -0.000034 0.000020 -0.000005 0.000023 0.009767 -0.048168 17 H 0.000067 0.000193 0.000087 -0.000287 -0.053367 0.409607 18 H -0.000145 -0.002458 -0.000045 -0.000424 -0.044242 0.430534 19 H -0.000002 -0.000290 0.000012 -0.006129 0.000433 -0.006217 20 H -0.000016 0.000214 0.001461 -0.006182 0.008654 0.001956 21 H 0.000054 0.003836 0.000342 0.007687 -0.005455 -0.004361 13 14 15 16 17 18 1 C 0.020354 -0.001739 0.002031 0.000404 -0.003013 0.006962 2 C -0.003451 0.000453 -0.003463 0.000986 0.024389 -0.032053 3 C -0.007353 -0.001857 -0.000234 0.000757 -0.028002 0.036197 4 C -0.003263 0.001957 0.000035 -0.000487 0.006631 -0.008447 5 H 0.000578 -0.000004 -0.000000 0.000000 0.000011 -0.000071 6 H -0.000343 -0.000010 0.000001 0.000001 -0.000024 -0.000059 7 H -0.000750 0.000262 -0.000009 -0.000034 0.000067 -0.000145 8 H 0.001934 0.000019 -0.000008 0.000020 0.000193 -0.002458 9 H 0.000140 0.000002 0.000003 -0.000005 0.000087 -0.000045 10 H -0.002873 0.000004 0.000009 0.000023 -0.000287 -0.000424 11 O -0.109659 0.000253 -0.000131 0.009767 -0.053367 -0.044242 12 C 0.224754 -0.046294 -0.042212 -0.048168 0.409607 0.430534 13 C 5.122628 0.423033 0.420363 0.416123 -0.023992 -0.046136 14 H 0.423033 0.564822 -0.033178 -0.027420 0.008286 -0.009340 15 H 0.420363 -0.033178 0.564155 -0.027399 -0.009146 0.008057 16 H 0.416123 -0.027420 -0.027399 0.553522 -0.003255 -0.002897 17 H -0.023992 0.008286 -0.009146 -0.003255 0.627082 -0.058581 18 H -0.046136 -0.009340 0.008057 -0.002897 -0.058581 0.618557 19 H -0.000253 0.000008 -0.000017 0.000006 0.000355 0.000205 20 H -0.000891 0.000003 -0.000001 -0.000003 -0.000217 0.000010 21 H 0.003147 -0.000005 0.000018 0.000013 -0.001088 -0.000075 19 20 21 1 C 0.416619 0.419421 0.422937 2 C -0.040889 -0.062109 -0.015299 3 C 0.015971 0.008584 -0.029316 4 C -0.001173 -0.001236 -0.000987 5 H 0.000013 -0.000023 -0.000017 6 H -0.000008 0.000046 0.000026 7 H -0.000002 -0.000016 0.000054 8 H -0.000290 0.000214 0.003836 9 H 0.000012 0.001461 0.000342 10 H -0.006129 -0.006182 0.007687 11 O 0.000433 0.008654 -0.005455 12 C -0.006217 0.001956 -0.004361 13 C -0.000253 -0.000891 0.003147 14 H 0.000008 0.000003 -0.000005 15 H -0.000017 -0.000001 0.000018 16 H 0.000006 -0.000003 0.000013 17 H 0.000355 -0.000217 -0.001088 18 H 0.000205 0.000010 -0.000075 19 H 0.549697 -0.024667 -0.033708 20 H -0.024667 0.553892 -0.030100 21 H -0.033708 -0.030100 0.551306 Mulliken charges: 1 1 C -0.526140 2 C 0.307599 3 C -0.110974 4 C -0.467482 5 H 0.119264 6 H 0.117129 7 H 0.121594 8 H 0.107433 9 H 0.106443 10 H 0.081765 11 O -0.410734 12 C 0.017276 13 C -0.434091 14 H 0.120744 15 H 0.121126 16 H 0.128047 17 H 0.104263 18 H 0.104450 19 H 0.130034 20 H 0.131205 21 H 0.131048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133852 2 C 0.389365 3 C 0.102902 4 C -0.109496 11 O -0.410734 12 C 0.225989 13 C -0.064173 Electronic spatial extent (au): = 1031.0838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6838 Y= 0.4609 Z= -1.6430 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4804 YY= -46.9588 ZZ= -47.9514 XY= 0.7856 XZ= 2.2599 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9831 YY= -0.4953 ZZ= -1.4879 XY= 0.7856 XZ= 2.2599 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2466 YYY= 1.9746 ZZZ= 0.3806 XYY= -1.4573 XXY= 1.5145 XXZ= -0.7612 XZZ= 0.4842 YZZ= 0.4903 YYZ= 0.6461 XYZ= 0.6666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.7127 YYYY= -483.6468 ZZZZ= -138.9883 XXXY= 2.9726 XXXZ= 5.0132 YYYX= 2.6495 YYYZ= 4.1223 ZZZX= 5.1212 ZZZY= 1.2500 XXYY= -215.8013 XXZZ= -159.4983 YYZZ= -101.9047 XXYZ= 3.6036 YYXZ= -2.1792 ZZXY= -1.2153 N-N= 3.351233774792D+02 E-N=-1.396823280267D+03 KE= 3.109382176390D+02 B after Tr= -0.560802 -0.018847 0.367178 Rot= 0.996530 -0.013611 -0.074541 -0.034444 Ang= -9.55 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 O,2,B10,1,A9,3,D8,0 C,11,B11,2,A10,1,D9,0 C,12,B12,11,A11,2,D10,0 H,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,13,B15,12,A14,11,D13,0 H,12,B16,11,A15,2,D14,0 H,12,B17,11,A16,2,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=1.52813987 B2=1.53270857 B3=1.5284824 B4=1.09244294 B5=1.09370815 B6=1.09165759 B7=1.09475632 B8=1.09467146 B9=1.09437814 B10=1.44086054 B11=1.42687863 B12=1.5171249 B13=1.09216886 B14=1.09215712 B15=1.09247175 B16=1.095561 B17=1.09596142 B18=1.09204825 B19=1.09236832 B20=1.09223893 A1=112.341289 A2=113.93775618 A3=110.93603203 A4=111.02781978 A5=111.42477186 A6=109.85269636 A7=107.09304652 A8=108.13208615 A9=112.3705408 A10=117.09429295 A11=108.07065197 A12=110.86168649 A13=110.82972295 A14=110.0674031 A15=110.49654709 A16=110.53585017 A17=110.60035339 A18=109.6909893 A19=112.1897242 D1=176.77742961 D2=-177.80826568 D3=-58.01967684 D4=61.92677478 D5=-59.0710593 D6=55.40451484 D7=118.8716826 D8=-128.88926961 D9=64.32174559 D10=-178.89901091 D11=-60.22525514 D12=60.24562809 D13=-179.98490221 D14=-58.40861051 D15=60.62959571 D16=177.5324575 D17=-63.29916327 D18=56.17930032 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\19-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C 6H14O (R)-2-ethoxybutane\\0,1\C,0.6554062438,0.5377799846,-0.155162567 6\C,0.240774386,0.1547285238,1.2648949864\C,1.4312586555,0.1180797798, 2.2295709021\C,1.0470474464,-0.1852622425,3.6775432079\H,1.9247800052, -0.1614115558,4.3275034204\H,0.33170267,0.5503782465,4.0561094929\H,0. 5873554726,-1.1710899821,3.7699729584\H,2.1736609424,-0.6049396906,1.8 766217809\H,1.9188545718,1.0967064774,2.1762265924\H,-0.4628105167,0.9 094843061,1.6295530405\O,-0.5517843506,-1.0480832277,1.2991534249\C,0. 0806358054,-2.2553333495,0.8765726357\C,-0.9370674149,-3.3767401001,0. 9681969831\H,-1.2935848627,-3.4955877119,1.9936741324\H,-1.7963409628, -3.1748879826,0.3249926112\H,-0.4854439278,-4.3196314766,0.6512007616\ H,0.4422122752,-2.1589001567,-0.1530957533\H,0.9447697051,-2.479572768 4,1.5122775323\H,-0.2053887816,0.5128185381,-0.8267116894\H,1.06023612 61,1.5523555753,-0.1593687953\H,1.4259407051,-0.1261776632,-0.55318613 97\\Version=ES64L-G16RevC.01\State=1-A\HF=-312.3938532\RMSD=4.160e-09\ RMSF=3.884e-06\Dipole=0.6915758,0.039211,-0.2080027\Quadrupole=-1.9236 643,2.3830199,-0.4593556,-0.0633988,0.164875,0.5383854\PG=C01 [X(C6H14 O1)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 2 hours 18 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 50.4 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 16:35:39 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-1704971/262089/Gau-210205.chk" ------------------------- C6H14O (R)-2-ethoxybutane ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.6554062438,0.5377799846,-0.1551625676 C,0,0.240774386,0.1547285238,1.2648949864 C,0,1.4312586555,0.1180797798,2.2295709021 C,0,1.0470474464,-0.1852622425,3.6775432079 H,0,1.9247800052,-0.1614115558,4.3275034204 H,0,0.33170267,0.5503782465,4.0561094929 H,0,0.5873554726,-1.1710899821,3.7699729584 H,0,2.1736609424,-0.6049396906,1.8766217809 H,0,1.9188545718,1.0967064774,2.1762265924 H,0,-0.4628105167,0.9094843061,1.6295530405 O,0,-0.5517843506,-1.0480832277,1.2991534249 C,0,0.0806358054,-2.2553333495,0.8765726357 C,0,-0.9370674149,-3.3767401001,0.9681969831 H,0,-1.2935848627,-3.4955877119,1.9936741324 H,0,-1.7963409628,-3.1748879826,0.3249926112 H,0,-0.4854439278,-4.3196314766,0.6512007616 H,0,0.4422122752,-2.1589001567,-0.1530957533 H,0,0.9447697051,-2.4795727684,1.5122775323 H,0,-0.2053887816,0.5128185381,-0.8267116894 H,0,1.0602361261,1.5523555753,-0.1593687953 H,0,1.4259407051,-0.1261776632,-0.5531861397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5327 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4409 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5285 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4269 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5171 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.096 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0922 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0922 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 110.6004 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.691 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 112.1897 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 108.1184 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 108.5472 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.5627 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3413 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.1321 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 112.3705 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 107.8261 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 113.0987 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 102.3665 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.9378 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.8527 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 107.093 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.1703 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.6061 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.8222 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.936 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0278 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.4248 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.7513 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.9191 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6186 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 117.0943 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 108.0707 calculate D2E/DX2 analytically ! ! A27 A(11,12,17) 110.4965 calculate D2E/DX2 analytically ! ! A28 A(11,12,18) 110.5359 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 110.073 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 110.0382 calculate D2E/DX2 analytically ! ! A31 A(17,12,18) 107.6343 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 110.8617 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 110.8297 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 110.0674 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 108.4366 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 108.2686 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 108.2929 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 177.5325 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,10) -63.5959 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,11) 48.6432 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -63.2992 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,10) 55.5725 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,11) 167.8116 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 56.1793 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,10) 175.051 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,11) -72.71 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 176.7774 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -59.0711 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 55.4045 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 57.7264 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -178.1221 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -63.6466 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -54.7142 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 69.4373 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -176.0871 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 64.3217 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,12) -64.1715 calculate D2E/DX2 analytically ! ! D21 D(10,2,11,12) -179.9078 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -177.8083 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) -58.0197 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 61.9268 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) 58.2113 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) 177.9999 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) -62.0537 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -57.841 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,6) 61.9476 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,7) -178.1059 calculate D2E/DX2 analytically ! ! D31 D(2,11,12,13) -178.899 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,17) -58.4086 calculate D2E/DX2 analytically ! ! D33 D(2,11,12,18) 60.6296 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -60.2253 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,15) 60.2456 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,16) -179.9849 calculate D2E/DX2 analytically ! ! D37 D(17,12,13,14) 179.0199 calculate D2E/DX2 analytically ! ! D38 D(17,12,13,15) -60.5093 calculate D2E/DX2 analytically ! ! D39 D(17,12,13,16) 59.2602 calculate D2E/DX2 analytically ! ! D40 D(18,12,13,14) 60.5569 calculate D2E/DX2 analytically ! ! D41 D(18,12,13,15) -178.9723 calculate D2E/DX2 analytically ! ! D42 D(18,12,13,16) -59.2028 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 0.655406 0.537780 -0.155163 2 6 0 0.240774 0.154729 1.264895 3 6 0 1.431259 0.118080 2.229571 4 6 0 1.047047 -0.185262 3.677543 5 1 0 1.924780 -0.161412 4.327503 6 1 0 0.331703 0.550378 4.056109 7 1 0 0.587355 -1.171090 3.769973 8 1 0 2.173661 -0.604940 1.876622 9 1 0 1.918855 1.096706 2.176227 10 1 0 -0.462811 0.909484 1.629553 11 8 0 -0.551784 -1.048083 1.299153 12 6 0 0.080636 -2.255333 0.876573 13 6 0 -0.937067 -3.376740 0.968197 14 1 0 -1.293585 -3.495588 1.993674 15 1 0 -1.796341 -3.174888 0.324993 16 1 0 -0.485444 -4.319631 0.651201 17 1 0 0.442212 -2.158900 -0.153096 18 1 0 0.944770 -2.479573 1.512278 19 1 0 -0.205389 0.512819 -0.826712 20 1 0 1.060236 1.552356 -0.159369 21 1 0 1.425941 -0.126178 -0.553186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528140 0.000000 3 C 2.542646 1.532709 0.000000 4 C 3.919924 2.566426 1.528482 0.000000 5 H 4.711101 3.509329 2.173246 1.092443 0.000000 6 H 4.223713 2.820582 2.175350 1.093708 1.765841 7 H 4.281537 2.855403 2.178754 1.091658 1.766068 8 H 2.781915 2.165030 1.094756 2.165342 2.503094 9 H 2.709996 2.129272 1.094671 2.158111 2.492165 10 H 2.138640 1.094378 2.138654 2.769911 3.758503 11 O 2.467247 1.440861 2.481546 2.992902 4.011292 12 C 3.032544 2.446393 3.047602 3.614496 4.437826 13 C 4.372800 3.734516 4.406109 4.632796 5.460169 14 H 4.968312 4.026188 4.531999 4.390015 5.188580 15 H 4.474988 4.014922 4.988833 5.316231 6.240823 16 H 5.054326 4.574266 5.085104 5.347924 6.051047 17 H 2.705095 2.721057 3.440923 4.351421 5.124816 18 H 3.459553 2.737946 2.738427 3.156374 3.776213 19 H 1.092048 2.168435 3.489312 4.726968 5.617663 20 H 1.092368 2.157176 2.811021 4.212052 4.880211 21 H 1.092239 2.188366 2.793461 4.248073 4.906242 6 7 8 9 10 6 H 0.000000 7 H 1.763714 0.000000 8 H 3.078593 2.534101 0.000000 9 H 2.520215 3.075031 1.746508 0.000000 10 H 2.578446 3.164338 3.050493 2.450762 0.000000 11 O 3.307028 2.723549 2.820975 3.387246 1.987247 12 C 4.247883 3.131152 2.846867 4.037861 3.298240 13 C 5.154342 3.877977 4.264357 5.443101 4.362801 14 H 4.823385 3.477997 4.515677 5.607340 4.497491 15 H 5.685720 4.643824 4.977259 5.956195 4.490243 16 H 5.998177 4.559710 4.729845 6.119074 5.319900 17 H 5.006976 4.048123 3.087468 4.266754 3.662224 18 H 4.003440 2.633830 2.270940 3.765560 3.671613 19 H 4.912415 4.959184 3.770580 3.724376 2.501369 20 H 4.393743 4.804217 3.168422 2.529792 2.435815 21 H 4.785467 4.526011 2.586941 3.031188 3.066648 11 12 13 14 15 11 O 0.000000 12 C 1.426879 0.000000 13 C 2.383405 1.517125 0.000000 14 H 2.650076 2.162089 1.092169 0.000000 15 H 2.649756 2.161681 1.092157 1.772036 0.000000 16 H 3.335757 2.152340 1.092472 1.770417 1.770678 17 H 2.081099 1.095561 2.154726 3.067303 2.504380 18 H 2.081888 1.095961 2.154587 2.504847 3.067050 19 H 2.660020 3.262768 4.345770 5.020564 4.178125 20 H 3.389422 4.065868 5.436599 5.971415 5.544499 21 H 2.862249 2.896094 4.297042 5.023469 4.522049 16 17 18 19 20 16 H 0.000000 17 H 2.485196 0.000000 18 H 2.484508 1.768859 0.000000 19 H 5.061149 2.830411 3.968393 0.000000 20 H 6.125878 3.762368 4.366255 1.768556 0.000000 21 H 4.763297 2.293416 3.167986 1.773237 1.762471 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 0.758886 2.038700 -0.098611 2 6 0 0.762855 0.602725 0.424047 3 6 0 1.610308 -0.331775 -0.446430 4 6 0 1.703202 -1.761267 0.086656 5 1 0 2.347959 -2.373473 -0.548106 6 1 0 2.119250 -1.776694 1.098023 7 1 0 0.721336 -2.236777 0.125991 8 1 0 1.225861 -0.335386 -1.471456 9 1 0 2.612689 0.104219 -0.505152 10 1 0 1.194919 0.607443 1.429513 11 8 0 -0.567109 0.102088 0.662033 12 6 0 -1.422651 -0.034464 -0.471715 13 6 0 -2.766677 -0.545790 0.011823 14 1 0 -2.660135 -1.515559 0.502770 15 1 0 -3.215721 0.152911 0.721036 16 1 0 -3.449254 -0.662837 -0.833093 17 1 0 -1.546783 0.929678 -0.976963 18 1 0 -0.992439 -0.735765 -1.195750 19 1 0 0.113162 2.669500 0.515964 20 1 0 1.770995 2.447732 -0.058664 21 1 0 0.419488 2.099532 -1.134996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1854014 1.7813496 1.2937044 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 335.1233774792 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.79D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262089/Gau-210205.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. Inv3: Mode=1 IEnd= 6723027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1341 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1383 737. Error on total polarization charges = 0.01440 SCF Done: E(RB3LYP) = -312.393853227 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0047 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 0.48435815D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=717290395. 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 1.10D+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= 3.30D+00 2.88D-01. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 4.18D-02 1.70D-02. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 1.07D-04 1.31D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.57D-07 3.68D-05. 29 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.61D-10 1.38D-06. 6 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 1.64D-13 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 66 vectors. Isotropic polarizability for W= 0.000000 100.89 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 -- -19.12089 -10.21821 -10.21136 -10.16364 -10.15849 Alpha occ. eigenvalues -- -10.15701 -10.15518 -1.02675 -0.79690 -0.75030 Alpha occ. eigenvalues -- -0.72414 -0.64073 -0.62182 -0.56333 -0.49621 Alpha occ. eigenvalues -- -0.47775 -0.45805 -0.43413 -0.42497 -0.40767 Alpha occ. eigenvalues -- -0.39440 -0.38336 -0.36684 -0.36519 -0.35534 Alpha occ. eigenvalues -- -0.34039 -0.33766 -0.30305 -0.25969 Alpha virt. eigenvalues -- 0.00445 0.01808 0.01956 0.02406 0.04371 Alpha virt. eigenvalues -- 0.05006 0.05115 0.05644 0.06363 0.07397 Alpha virt. eigenvalues -- 0.07835 0.08217 0.09075 0.09322 0.09910 Alpha virt. eigenvalues -- 0.10494 0.11520 0.12448 0.13257 0.14299 Alpha virt. eigenvalues -- 0.14564 0.15346 0.16373 0.17423 0.17863 Alpha virt. eigenvalues -- 0.18236 0.18610 0.19312 0.20201 0.21029 Alpha virt. eigenvalues -- 0.21764 0.22332 0.23074 0.23768 0.24490 Alpha virt. eigenvalues -- 0.25014 0.25259 0.25806 0.26292 0.27407 Alpha virt. eigenvalues -- 0.28006 0.29382 0.30110 0.32693 0.32852 Alpha virt. eigenvalues -- 0.35134 0.37035 0.37431 0.40022 0.40447 Alpha virt. eigenvalues -- 0.42241 0.42840 0.44831 0.45711 0.47877 Alpha virt. eigenvalues -- 0.49191 0.50689 0.51564 0.53518 0.53672 Alpha virt. eigenvalues -- 0.54681 0.55736 0.57860 0.58592 0.59288 Alpha virt. eigenvalues -- 0.59634 0.61604 0.62757 0.62845 0.63724 Alpha virt. eigenvalues -- 0.64388 0.65364 0.66713 0.67552 0.68154 Alpha virt. eigenvalues -- 0.70022 0.70584 0.72441 0.73652 0.74177 Alpha virt. eigenvalues -- 0.74563 0.75341 0.80411 0.81657 0.84067 Alpha virt. eigenvalues -- 0.85463 0.87027 0.89887 0.92975 0.93949 Alpha virt. eigenvalues -- 0.94309 0.95674 0.97814 0.98749 1.02136 Alpha virt. eigenvalues -- 1.04513 1.05950 1.08946 1.11827 1.14910 Alpha virt. eigenvalues -- 1.16782 1.19249 1.20263 1.20784 1.22080 Alpha virt. eigenvalues -- 1.24867 1.25691 1.26117 1.27593 1.30831 Alpha virt. eigenvalues -- 1.31333 1.32867 1.34260 1.36302 1.37895 Alpha virt. eigenvalues -- 1.42390 1.42894 1.45675 1.46352 1.48549 Alpha virt. eigenvalues -- 1.51736 1.54669 1.61094 1.67608 1.71846 Alpha virt. eigenvalues -- 1.74344 1.75437 1.77099 1.77583 1.79545 Alpha virt. eigenvalues -- 1.82148 1.82928 1.86043 1.87085 1.91537 Alpha virt. eigenvalues -- 1.94993 1.96400 2.01674 2.05547 2.09625 Alpha virt. eigenvalues -- 2.13075 2.15264 2.17227 2.18145 2.19701 Alpha virt. eigenvalues -- 2.21474 2.22427 2.24355 2.26166 2.30078 Alpha virt. eigenvalues -- 2.30878 2.33244 2.34195 2.36313 2.36716 Alpha virt. eigenvalues -- 2.38456 2.39803 2.40921 2.42144 2.42911 Alpha virt. eigenvalues -- 2.44524 2.46845 2.48816 2.51378 2.51986 Alpha virt. eigenvalues -- 2.54581 2.56095 2.66353 2.68022 2.68481 Alpha virt. eigenvalues -- 2.69465 2.70723 2.72655 2.77257 2.78639 Alpha virt. eigenvalues -- 2.80974 2.83577 2.84175 2.86390 2.88473 Alpha virt. eigenvalues -- 2.95407 2.99892 3.16420 3.19521 3.24637 Alpha virt. eigenvalues -- 3.25867 3.26441 3.26869 3.27894 3.29872 Alpha virt. eigenvalues -- 3.31716 3.32859 3.33497 3.38198 3.40365 Alpha virt. eigenvalues -- 3.41856 3.43309 3.43990 3.46557 3.48744 Alpha virt. eigenvalues -- 3.52825 3.53651 3.54099 3.55192 3.57964 Alpha virt. eigenvalues -- 3.61233 3.61748 3.62999 3.65408 3.68489 Alpha virt. eigenvalues -- 3.72745 3.76472 3.79702 3.81769 3.92466 Alpha virt. eigenvalues -- 4.04404 4.10921 4.19891 4.22621 4.23473 Alpha virt. eigenvalues -- 4.24700 4.25493 4.25794 4.27215 4.29127 Alpha virt. eigenvalues -- 4.38724 4.48512 4.50669 4.54818 5.15913 Alpha virt. eigenvalues -- 5.40234 5.73518 7.04726 7.08186 7.10880 Alpha virt. eigenvalues -- 7.41296 7.55290 23.87457 23.93236 23.95527 Alpha virt. eigenvalues -- 23.99914 24.06115 24.07904 50.01207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405988 0.114164 -0.030963 -0.066388 0.001491 -0.000594 2 C 0.114164 4.909998 0.165966 0.073782 0.014504 -0.017098 3 C -0.030963 0.165966 5.218307 0.102507 -0.032857 -0.035149 4 C -0.066388 0.073782 0.102507 5.216511 0.396389 0.423802 5 H 0.001491 0.014504 -0.032857 0.396389 0.571512 -0.029448 6 H -0.000594 -0.017098 -0.035149 0.423802 -0.029448 0.570157 7 H -0.001276 -0.008402 -0.062967 0.441843 -0.029602 -0.033325 8 H -0.020528 -0.031008 0.438701 -0.040188 -0.005304 0.007177 9 H 0.002327 -0.069572 0.425928 -0.023113 -0.005722 -0.006341 10 H -0.042680 0.460912 -0.058182 -0.014599 -0.000283 0.004157 11 O -0.050160 0.225474 -0.017896 -0.025528 0.000314 -0.000874 12 C -0.069215 -0.014883 0.002833 -0.010566 -0.000744 0.000780 13 C 0.020354 -0.003451 -0.007353 -0.003263 0.000578 -0.000343 14 H -0.001739 0.000453 -0.001857 0.001957 -0.000004 -0.000010 15 H 0.002031 -0.003463 -0.000234 0.000035 -0.000000 0.000001 16 H 0.000404 0.000986 0.000757 -0.000487 0.000000 0.000001 17 H -0.003013 0.024389 -0.028002 0.006631 0.000011 -0.000024 18 H 0.006962 -0.032053 0.036197 -0.008447 -0.000071 -0.000059 19 H 0.416619 -0.040889 0.015971 -0.001173 0.000013 -0.000008 20 H 0.419421 -0.062109 0.008584 -0.001236 -0.000023 0.000046 21 H 0.422937 -0.015299 -0.029316 -0.000987 -0.000017 0.000026 7 8 9 10 11 12 1 C -0.001276 -0.020528 0.002327 -0.042680 -0.050160 -0.069215 2 C -0.008402 -0.031008 -0.069572 0.460912 0.225474 -0.014883 3 C -0.062967 0.438701 0.425928 -0.058182 -0.017896 0.002833 4 C 0.441843 -0.040188 -0.023113 -0.014599 -0.025528 -0.010566 5 H -0.029602 -0.005304 -0.005722 -0.000283 0.000314 -0.000744 6 H -0.033325 0.007177 -0.006341 0.004157 -0.000874 0.000780 7 H 0.564252 -0.006355 0.007813 0.000385 0.003195 0.003419 8 H -0.006355 0.582809 -0.037991 0.008245 -0.007842 0.001391 9 H 0.007813 -0.037991 0.593926 -0.005308 0.009091 0.000521 10 H 0.000385 0.008245 -0.005308 0.626027 -0.070213 0.017945 11 O 0.003195 -0.007842 0.009091 -0.070213 8.341023 0.197897 12 C 0.003419 0.001391 0.000521 0.017945 0.197897 4.933747 13 C -0.000750 0.001934 0.000140 -0.002873 -0.109659 0.224754 14 H 0.000262 0.000019 0.000002 0.000004 0.000253 -0.046294 15 H -0.000009 -0.000008 0.000003 0.000009 -0.000131 -0.042212 16 H -0.000034 0.000020 -0.000005 0.000023 0.009767 -0.048168 17 H 0.000067 0.000193 0.000087 -0.000287 -0.053367 0.409607 18 H -0.000145 -0.002458 -0.000045 -0.000424 -0.044242 0.430534 19 H -0.000002 -0.000290 0.000012 -0.006129 0.000433 -0.006217 20 H -0.000016 0.000214 0.001461 -0.006182 0.008654 0.001956 21 H 0.000054 0.003836 0.000342 0.007687 -0.005455 -0.004361 13 14 15 16 17 18 1 C 0.020354 -0.001739 0.002031 0.000404 -0.003013 0.006962 2 C -0.003451 0.000453 -0.003463 0.000986 0.024389 -0.032053 3 C -0.007353 -0.001857 -0.000234 0.000757 -0.028002 0.036197 4 C -0.003263 0.001957 0.000035 -0.000487 0.006631 -0.008447 5 H 0.000578 -0.000004 -0.000000 0.000000 0.000011 -0.000071 6 H -0.000343 -0.000010 0.000001 0.000001 -0.000024 -0.000059 7 H -0.000750 0.000262 -0.000009 -0.000034 0.000067 -0.000145 8 H 0.001934 0.000019 -0.000008 0.000020 0.000193 -0.002458 9 H 0.000140 0.000002 0.000003 -0.000005 0.000087 -0.000045 10 H -0.002873 0.000004 0.000009 0.000023 -0.000287 -0.000424 11 O -0.109659 0.000253 -0.000131 0.009767 -0.053367 -0.044242 12 C 0.224754 -0.046294 -0.042212 -0.048168 0.409607 0.430534 13 C 5.122628 0.423033 0.420363 0.416123 -0.023992 -0.046136 14 H 0.423033 0.564822 -0.033178 -0.027420 0.008286 -0.009340 15 H 0.420363 -0.033178 0.564155 -0.027399 -0.009146 0.008057 16 H 0.416123 -0.027420 -0.027399 0.553522 -0.003255 -0.002897 17 H -0.023992 0.008286 -0.009146 -0.003255 0.627082 -0.058581 18 H -0.046136 -0.009340 0.008057 -0.002897 -0.058581 0.618557 19 H -0.000253 0.000008 -0.000017 0.000006 0.000355 0.000205 20 H -0.000891 0.000003 -0.000001 -0.000003 -0.000217 0.000010 21 H 0.003147 -0.000005 0.000018 0.000013 -0.001088 -0.000075 19 20 21 1 C 0.416619 0.419421 0.422937 2 C -0.040889 -0.062109 -0.015299 3 C 0.015971 0.008584 -0.029316 4 C -0.001173 -0.001236 -0.000987 5 H 0.000013 -0.000023 -0.000017 6 H -0.000008 0.000046 0.000026 7 H -0.000002 -0.000016 0.000054 8 H -0.000290 0.000214 0.003836 9 H 0.000012 0.001461 0.000342 10 H -0.006129 -0.006182 0.007687 11 O 0.000433 0.008654 -0.005455 12 C -0.006217 0.001956 -0.004361 13 C -0.000253 -0.000891 0.003147 14 H 0.000008 0.000003 -0.000005 15 H -0.000017 -0.000001 0.000018 16 H 0.000006 -0.000003 0.000013 17 H 0.000355 -0.000217 -0.001088 18 H 0.000205 0.000010 -0.000075 19 H 0.549697 -0.024667 -0.033708 20 H -0.024667 0.553892 -0.030100 21 H -0.033708 -0.030100 0.551306 Mulliken charges: 1 1 C -0.526140 2 C 0.307599 3 C -0.110974 4 C -0.467482 5 H 0.119264 6 H 0.117129 7 H 0.121594 8 H 0.107433 9 H 0.106443 10 H 0.081765 11 O -0.410734 12 C 0.017276 13 C -0.434090 14 H 0.120744 15 H 0.121126 16 H 0.128047 17 H 0.104262 18 H 0.104450 19 H 0.130034 20 H 0.131205 21 H 0.131048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133852 2 C 0.389365 3 C 0.102902 4 C -0.109495 11 O -0.410734 12 C 0.225989 13 C -0.064173 APT charges: 1 1 C -0.018795 2 C 0.710048 3 C 0.050989 4 C 0.087588 5 H -0.039108 6 H -0.034125 7 H -0.018325 8 H -0.043648 9 H -0.042667 10 H -0.085742 11 O -0.996550 12 C 0.631010 13 C 0.069105 14 H -0.021865 15 H -0.022760 16 H -0.018843 17 H -0.076208 18 H -0.078560 19 H -0.027222 20 H -0.009851 21 H -0.014473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070341 2 C 0.624307 3 C -0.035326 4 C -0.003970 11 O -0.996550 12 C 0.476243 13 C 0.005638 Electronic spatial extent (au): = 1031.0838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6838 Y= 0.4609 Z= -1.6430 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4804 YY= -46.9588 ZZ= -47.9514 XY= 0.7856 XZ= 2.2599 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9831 YY= -0.4953 ZZ= -1.4879 XY= 0.7856 XZ= 2.2599 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2466 YYY= 1.9746 ZZZ= 0.3806 XYY= -1.4573 XXY= 1.5145 XXZ= -0.7612 XZZ= 0.4842 YZZ= 0.4903 YYZ= 0.6461 XYZ= 0.6666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.7127 YYYY= -483.6468 ZZZZ= -138.9883 XXXY= 2.9726 XXXZ= 5.0132 YYYX= 2.6495 YYYZ= 4.1223 ZZZX= 5.1212 ZZZY= 1.2500 XXYY= -215.8014 XXZZ= -159.4983 YYZZ= -101.9047 XXYZ= 3.6036 YYXZ= -2.1792 ZZXY= -1.2154 N-N= 3.351233774792D+02 E-N=-1.396823282404D+03 KE= 3.109382184634D+02 Exact polarizability: 106.735 1.547 101.884 0.440 -0.596 94.060 Approx polarizability: 108.539 1.590 103.890 1.033 -0.171 105.439 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0008 0.0011 5.9838 12.2987 14.1578 Low frequencies --- 45.5273 80.6475 146.2017 Diagonal vibrational polarizability: 12.8690282 24.8419005 4.9021411 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 -- 45.4067 80.6221 146.1932 Red. masses -- 1.8271 2.5341 1.7156 Frc consts -- 0.0022 0.0097 0.0216 IR Inten -- 0.4457 3.0762 3.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.04 -0.05 -0.06 -0.01 0.10 0.02 0.08 2 6 0.01 0.01 -0.01 -0.02 -0.07 -0.02 -0.01 -0.01 -0.01 3 6 -0.01 -0.03 0.01 0.01 -0.03 -0.02 -0.11 -0.04 -0.08 4 6 -0.06 -0.02 0.03 0.23 0.02 0.09 0.06 0.02 0.05 5 1 -0.06 -0.05 0.06 0.22 0.03 0.06 -0.18 -0.07 -0.12 6 1 -0.09 -0.03 0.04 0.36 0.15 0.04 0.43 0.13 -0.11 7 1 -0.08 0.01 0.01 0.29 -0.07 0.24 0.06 0.04 0.46 8 1 0.01 -0.03 0.01 -0.08 -0.16 0.01 -0.30 -0.15 -0.01 9 1 0.01 -0.06 0.03 -0.04 0.08 -0.15 -0.14 0.00 -0.30 10 1 0.01 0.03 -0.01 -0.03 -0.06 -0.02 0.02 -0.10 -0.02 11 8 0.00 0.03 -0.00 -0.00 -0.12 -0.03 -0.05 0.09 0.00 12 6 -0.05 0.17 0.02 -0.09 0.12 -0.00 -0.01 -0.02 -0.02 13 6 0.06 -0.16 -0.01 -0.08 0.12 -0.00 0.00 -0.06 -0.04 14 1 0.25 -0.28 -0.29 -0.12 0.02 -0.19 0.05 -0.01 0.05 15 1 0.02 -0.42 0.22 0.01 0.01 0.16 -0.08 -0.04 -0.12 16 1 0.01 -0.02 0.01 -0.15 0.32 0.02 0.06 -0.19 -0.06 17 1 -0.24 0.28 0.27 -0.07 0.22 0.18 -0.03 -0.05 -0.08 18 1 0.01 0.42 -0.18 -0.17 0.23 -0.15 0.04 -0.04 0.04 19 1 0.05 0.03 -0.06 -0.14 -0.10 -0.06 0.22 0.05 0.18 20 1 0.05 -0.02 -0.05 -0.08 -0.01 0.09 0.15 -0.09 0.02 21 1 0.04 -0.02 -0.05 0.04 -0.07 -0.04 0.01 0.12 0.12 4 5 6 A A A Frequencies -- 205.1082 225.3424 232.6504 Red. masses -- 1.4118 1.6251 1.5927 Frc consts -- 0.0350 0.0486 0.0508 IR Inten -- 1.3317 1.7053 2.0165 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.05 0.05 -0.04 -0.07 0.05 0.03 0.06 2 6 -0.02 -0.02 -0.02 -0.03 -0.00 0.05 0.00 0.00 -0.03 3 6 0.01 -0.01 -0.01 -0.02 -0.00 0.05 0.04 0.01 0.00 4 6 0.06 -0.00 0.01 0.08 -0.04 -0.09 -0.04 0.02 0.03 5 1 0.46 0.14 0.27 0.13 0.08 -0.18 -0.18 -0.07 -0.02 6 1 -0.36 0.07 0.18 0.10 -0.14 -0.10 0.06 0.01 -0.01 7 1 0.15 -0.21 -0.42 0.12 -0.13 -0.15 -0.09 0.13 0.15 8 1 0.04 -0.03 -0.02 -0.01 0.05 0.05 0.07 0.02 -0.01 9 1 -0.01 0.03 0.02 -0.04 0.05 0.06 0.05 -0.01 0.04 10 1 -0.04 -0.07 -0.01 -0.04 0.04 0.06 -0.07 -0.05 0.00 11 8 -0.05 0.05 -0.06 -0.05 0.07 0.07 0.00 -0.02 -0.12 12 6 -0.07 -0.00 -0.03 -0.02 0.04 0.05 -0.05 -0.03 -0.08 13 6 -0.03 -0.03 0.06 -0.03 -0.02 -0.03 0.01 -0.02 0.10 14 1 0.04 0.03 0.15 0.03 0.09 0.18 0.10 0.01 0.15 15 1 -0.04 0.01 0.01 -0.22 0.06 -0.23 0.10 0.01 0.13 16 1 -0.06 -0.15 0.10 0.11 -0.28 -0.10 -0.11 -0.08 0.21 17 1 -0.11 -0.02 -0.06 -0.03 0.03 0.04 -0.08 -0.03 -0.08 18 1 -0.08 -0.02 -0.02 0.03 0.05 0.07 -0.11 -0.05 -0.09 19 1 0.24 0.06 0.16 -0.23 -0.03 -0.37 -0.29 -0.09 -0.17 20 1 0.14 -0.12 -0.06 -0.00 0.04 0.27 -0.01 0.15 0.54 21 1 -0.04 0.10 0.09 0.43 -0.17 -0.20 0.49 0.07 -0.08 7 8 9 A A A Frequencies -- 250.4602 256.4623 345.8227 Red. masses -- 1.5586 1.2636 2.8439 Frc consts -- 0.0576 0.0490 0.2004 IR Inten -- 0.2798 2.0073 4.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.06 0.00 -0.02 0.18 0.01 -0.04 2 6 -0.02 0.01 0.04 -0.02 0.01 0.02 0.02 0.01 -0.02 3 6 0.10 0.04 0.11 -0.02 0.01 0.02 0.05 0.10 -0.05 4 6 0.04 -0.03 -0.05 0.03 -0.00 -0.03 -0.06 0.14 0.02 5 1 -0.23 -0.05 -0.31 0.06 0.06 -0.05 -0.11 0.02 0.09 6 1 0.34 -0.20 -0.17 0.02 -0.02 -0.03 -0.09 0.19 0.03 7 1 -0.02 0.12 0.18 0.05 -0.05 -0.06 -0.11 0.25 0.05 8 1 0.24 0.13 0.06 -0.03 0.03 0.02 0.08 0.12 -0.06 9 1 0.11 0.04 0.29 -0.03 0.03 0.02 0.06 0.09 0.00 10 1 -0.12 0.04 0.08 -0.03 0.02 0.03 0.03 0.00 -0.03 11 8 -0.04 0.01 -0.06 -0.04 0.06 0.02 0.05 -0.15 0.05 12 6 -0.07 0.00 -0.04 0.01 -0.08 0.00 -0.08 -0.06 0.11 13 6 -0.04 -0.01 0.04 -0.02 -0.01 -0.00 -0.17 -0.05 -0.06 14 1 0.01 0.02 0.08 -0.19 -0.25 -0.43 -0.31 -0.06 -0.06 15 1 -0.01 0.01 0.04 0.26 -0.20 0.36 -0.34 -0.05 -0.17 16 1 -0.09 -0.06 0.09 -0.19 0.52 0.05 0.02 -0.03 -0.22 17 1 -0.11 -0.00 -0.04 0.04 -0.14 -0.11 -0.04 -0.01 0.20 18 1 -0.08 0.00 -0.05 0.04 -0.17 0.10 -0.12 -0.01 0.04 19 1 0.28 0.11 0.10 0.02 0.04 -0.11 0.27 0.17 -0.11 20 1 0.10 -0.16 -0.34 0.07 -0.03 0.06 0.26 -0.19 0.02 21 1 -0.24 -0.05 0.06 0.16 -0.03 -0.06 0.28 0.04 -0.08 10 11 12 A A A Frequencies -- 398.1637 483.8122 564.5291 Red. masses -- 2.6181 2.9852 2.1938 Frc consts -- 0.2445 0.4117 0.4119 IR Inten -- 3.2982 6.4865 1.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.06 0.03 0.25 -0.04 -0.01 -0.06 0.02 2 6 0.09 0.01 -0.13 -0.02 0.15 -0.01 0.19 0.04 0.15 3 6 0.16 -0.08 -0.05 -0.11 -0.06 0.12 -0.01 0.02 0.04 4 6 0.04 -0.10 0.02 0.03 -0.16 -0.00 -0.02 0.02 -0.01 5 1 -0.04 -0.19 0.02 0.09 0.09 -0.18 0.01 0.05 -0.01 6 1 0.05 -0.11 0.01 0.11 -0.32 -0.04 -0.08 -0.06 0.02 7 1 -0.01 0.00 0.05 0.11 -0.33 -0.07 -0.02 0.02 -0.10 8 1 0.34 -0.11 -0.12 -0.25 -0.14 0.17 -0.45 0.01 0.21 9 1 0.19 -0.12 0.13 -0.08 -0.14 -0.12 -0.01 -0.05 -0.40 10 1 0.12 -0.01 -0.14 -0.07 0.29 0.01 0.07 -0.01 0.20 11 8 0.02 0.14 0.02 0.08 -0.13 -0.04 0.09 0.05 -0.09 12 6 -0.06 -0.02 0.09 -0.01 -0.03 0.01 -0.05 -0.01 -0.03 13 6 -0.14 -0.04 -0.04 -0.03 -0.01 -0.00 -0.10 -0.03 -0.00 14 1 -0.26 -0.10 -0.12 -0.07 -0.01 0.01 -0.14 -0.05 -0.03 15 1 -0.26 -0.09 -0.07 -0.05 0.01 -0.03 -0.15 -0.05 -0.02 16 1 0.01 0.05 -0.18 0.01 -0.01 -0.04 -0.04 -0.01 -0.05 17 1 -0.10 -0.07 0.01 0.01 0.02 0.10 -0.14 -0.04 -0.07 18 1 -0.03 -0.05 0.15 -0.09 0.02 -0.08 -0.14 -0.04 -0.05 19 1 -0.21 -0.18 0.19 0.10 0.28 0.02 -0.15 -0.12 -0.07 20 1 -0.16 0.29 0.16 0.07 0.15 0.02 -0.12 0.23 -0.18 21 1 -0.09 0.24 0.07 0.05 0.38 -0.03 -0.14 -0.40 0.04 13 14 15 A A A Frequencies -- 759.8486 805.4362 824.2482 Red. masses -- 2.2345 1.3245 1.1052 Frc consts -- 0.7601 0.5063 0.4424 IR Inten -- 5.5668 4.0213 0.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.01 0.02 0.06 0.01 0.00 0.01 -0.00 2 6 0.03 0.03 0.09 0.06 0.01 0.07 0.01 -0.00 0.01 3 6 0.16 -0.02 -0.09 -0.05 -0.02 -0.06 -0.01 -0.00 -0.01 4 6 0.04 -0.05 -0.01 -0.03 -0.03 -0.02 -0.01 -0.01 -0.00 5 1 -0.10 -0.35 0.14 0.14 -0.01 0.13 0.04 0.01 0.03 6 1 -0.17 -0.11 0.08 0.11 0.38 -0.06 0.03 0.09 -0.02 7 1 -0.14 0.30 -0.11 0.11 -0.29 0.25 0.03 -0.08 0.06 8 1 -0.20 -0.17 0.04 0.25 0.30 -0.17 0.05 0.08 -0.03 9 1 0.10 0.06 -0.47 0.06 -0.20 0.34 0.02 -0.06 0.09 10 1 -0.01 0.01 0.10 0.10 -0.11 0.05 0.02 -0.02 0.01 11 8 -0.13 -0.05 0.12 -0.01 -0.02 0.04 0.01 -0.03 0.00 12 6 -0.03 0.00 -0.09 -0.01 -0.02 -0.06 -0.02 0.06 -0.00 13 6 -0.01 0.00 -0.03 -0.03 -0.02 -0.01 -0.02 0.04 0.00 14 1 0.18 0.06 0.05 -0.06 0.03 0.09 0.43 -0.02 -0.21 15 1 0.16 0.02 0.06 0.13 0.09 -0.02 -0.30 -0.32 0.18 16 1 -0.22 -0.10 0.17 -0.16 -0.01 0.09 0.03 -0.19 -0.00 17 1 0.08 0.03 -0.06 -0.08 0.03 0.06 0.36 -0.06 -0.32 18 1 0.05 0.00 -0.02 0.08 0.10 -0.11 -0.22 -0.33 0.25 19 1 0.02 0.23 -0.13 -0.06 0.10 -0.12 -0.01 0.02 -0.02 20 1 0.01 0.09 -0.10 -0.03 0.21 -0.15 -0.01 0.03 -0.03 21 1 0.02 -0.05 -0.03 -0.04 -0.20 0.01 -0.00 -0.02 -0.00 16 17 18 A A A Frequencies -- 861.1130 937.9915 977.0678 Red. masses -- 1.9545 2.0838 1.3279 Frc consts -- 0.8539 1.0802 0.7469 IR Inten -- 15.5159 18.4840 15.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.10 0.10 -0.03 0.02 -0.05 -0.06 2 6 0.11 -0.02 -0.10 0.07 -0.09 -0.02 0.05 0.04 0.01 3 6 -0.04 -0.01 0.09 -0.01 -0.05 0.04 0.03 0.02 0.02 4 6 -0.02 0.09 0.01 -0.01 0.08 0.00 -0.01 -0.04 -0.05 5 1 -0.01 0.33 -0.20 -0.03 0.18 -0.12 0.08 -0.21 0.20 6 1 0.06 -0.14 -0.03 0.01 -0.07 -0.01 -0.02 0.34 -0.04 7 1 0.02 -0.01 -0.10 -0.01 0.09 -0.10 0.01 -0.06 0.17 8 1 -0.01 -0.10 0.08 0.03 -0.13 0.02 -0.19 0.33 0.10 9 1 -0.03 -0.03 0.05 -0.04 0.01 0.06 0.07 -0.09 -0.09 10 1 0.20 0.12 -0.13 -0.04 -0.31 0.02 -0.13 0.36 0.09 11 8 -0.01 -0.02 0.12 -0.13 -0.05 -0.03 -0.06 -0.02 0.00 12 6 -0.02 0.00 -0.11 -0.04 -0.03 0.08 -0.04 -0.02 0.02 13 6 -0.07 -0.02 -0.05 0.12 0.04 0.02 0.06 0.02 0.00 14 1 0.16 0.07 0.08 -0.01 -0.02 -0.08 -0.00 -0.01 -0.04 15 1 0.18 0.03 0.07 -0.04 0.02 -0.06 0.00 0.02 -0.04 16 1 -0.39 -0.16 0.24 0.35 0.13 -0.18 0.16 0.07 -0.08 17 1 0.09 0.05 -0.03 -0.12 -0.05 0.04 -0.09 -0.02 0.01 18 1 0.09 0.04 -0.06 -0.14 -0.05 0.03 -0.10 -0.03 -0.01 19 1 -0.03 -0.39 0.24 -0.15 -0.14 -0.03 0.04 -0.34 0.26 20 1 -0.04 0.16 0.08 -0.09 0.58 -0.24 -0.01 0.00 0.17 21 1 -0.07 0.25 0.01 -0.17 -0.11 0.04 -0.05 0.34 -0.01 19 20 21 A A A Frequencies -- 999.2706 1023.6671 1058.0399 Red. masses -- 1.5425 3.0613 3.1783 Frc consts -- 0.9075 1.8901 2.0963 IR Inten -- 23.4643 9.5585 153.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.05 0.04 -0.08 0.07 0.05 -0.04 0.01 2 6 -0.04 -0.09 0.01 0.05 0.12 -0.10 0.04 0.08 -0.06 3 6 -0.08 0.07 0.02 -0.05 0.23 -0.08 0.04 0.10 -0.04 4 6 0.07 -0.07 -0.01 0.00 -0.17 0.13 -0.05 -0.06 0.06 5 1 -0.09 -0.43 0.19 -0.04 -0.02 -0.07 0.05 0.17 -0.06 6 1 -0.17 -0.02 0.09 0.05 -0.47 0.10 0.12 -0.12 -0.01 7 1 -0.10 0.26 0.01 0.03 -0.23 -0.02 0.07 -0.30 0.04 8 1 -0.04 0.19 0.01 0.09 0.15 -0.13 -0.06 0.11 -0.01 9 1 -0.25 0.48 0.17 -0.07 0.32 0.02 0.11 -0.07 -0.20 10 1 -0.00 -0.10 -0.00 0.22 -0.05 -0.17 -0.27 -0.04 0.06 11 8 0.05 0.01 -0.01 -0.01 -0.03 0.06 -0.17 -0.05 -0.11 12 6 0.05 0.02 -0.01 -0.14 -0.04 -0.02 0.24 0.06 0.14 13 6 -0.05 -0.02 0.00 0.10 0.04 -0.03 -0.12 -0.04 0.01 14 1 -0.02 -0.00 0.03 0.13 0.03 -0.06 -0.05 0.01 0.12 15 1 -0.02 -0.03 0.03 0.10 0.05 -0.05 -0.03 -0.07 0.11 16 1 -0.12 -0.05 0.06 0.15 0.05 -0.07 -0.26 -0.11 0.15 17 1 0.10 0.03 0.02 -0.20 -0.06 -0.02 0.34 0.08 0.11 18 1 0.08 0.03 -0.01 -0.19 -0.07 -0.01 0.34 0.12 0.11 19 1 -0.07 -0.21 0.07 -0.05 -0.08 -0.04 -0.06 -0.19 0.04 20 1 -0.06 0.32 -0.07 0.00 0.00 -0.06 -0.03 0.14 -0.07 21 1 -0.12 0.10 0.01 -0.01 -0.34 0.06 -0.07 -0.14 0.05 22 23 24 A A A Frequencies -- 1114.5134 1123.6623 1162.0049 Red. masses -- 2.1321 2.0820 2.3864 Frc consts -- 1.5604 1.5488 1.8985 IR Inten -- 15.7113 16.4474 138.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.04 -0.06 0.02 -0.12 0.01 0.02 2 6 -0.08 0.17 -0.05 -0.01 0.15 0.02 0.23 0.03 -0.05 3 6 -0.03 -0.10 0.03 -0.06 -0.07 -0.04 -0.12 -0.04 0.06 4 6 0.05 0.04 -0.07 0.05 0.03 -0.01 0.09 0.01 -0.03 5 1 -0.03 -0.20 0.08 -0.08 -0.10 -0.02 -0.08 -0.24 0.05 6 1 -0.11 0.16 -0.00 -0.08 -0.07 0.04 -0.16 0.00 0.07 7 1 -0.06 0.25 -0.01 -0.05 0.23 -0.10 -0.09 0.36 -0.06 8 1 0.11 -0.21 -0.03 0.24 -0.21 -0.15 0.05 0.14 0.00 9 1 -0.03 -0.08 0.08 -0.06 -0.02 0.16 -0.15 0.07 0.28 10 1 -0.20 0.22 0.01 0.10 0.26 -0.03 0.29 -0.08 -0.08 11 8 0.03 -0.01 -0.03 -0.05 -0.04 0.04 -0.10 -0.02 -0.06 12 6 -0.05 -0.04 0.11 0.08 0.03 -0.14 0.03 0.00 0.07 13 6 0.01 0.03 -0.11 -0.02 -0.02 0.14 0.00 0.00 -0.03 14 1 0.30 0.13 0.04 -0.33 -0.16 -0.09 0.06 0.04 0.04 15 1 0.28 0.03 0.07 -0.41 -0.08 -0.04 0.08 0.01 0.03 16 1 -0.24 -0.12 0.13 0.31 0.11 -0.17 -0.06 -0.02 0.03 17 1 -0.01 -0.03 0.14 0.05 0.04 -0.12 -0.03 -0.02 0.01 18 1 -0.02 -0.01 0.10 0.04 0.04 -0.17 -0.06 -0.01 0.01 19 1 -0.13 -0.17 -0.02 -0.04 -0.18 0.06 0.16 0.34 -0.05 20 1 -0.02 0.18 -0.12 -0.01 0.07 0.00 0.06 -0.42 0.10 21 1 -0.12 -0.40 0.12 -0.06 -0.14 0.06 0.24 0.02 -0.09 25 26 27 A A A Frequencies -- 1174.7838 1191.3575 1297.1591 Red. masses -- 1.5331 2.1905 1.1958 Frc consts -- 1.2466 1.8318 1.1855 IR Inten -- 8.6008 7.2680 7.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 -0.02 -0.10 0.01 0.01 0.03 2 6 -0.00 0.01 -0.00 0.01 0.02 0.21 -0.02 -0.03 -0.05 3 6 -0.01 -0.00 0.00 -0.05 -0.03 -0.17 -0.03 -0.01 -0.02 4 6 0.00 0.00 -0.00 0.03 0.03 0.09 0.06 0.02 0.05 5 1 -0.00 -0.02 0.01 -0.14 0.13 -0.18 -0.10 -0.02 -0.08 6 1 -0.01 0.01 0.00 0.02 -0.40 0.08 -0.06 -0.19 0.09 7 1 -0.00 0.02 0.00 0.00 0.06 -0.23 -0.02 0.17 -0.15 8 1 0.00 -0.01 0.00 0.28 -0.03 -0.28 -0.17 0.54 0.02 9 1 -0.01 -0.00 0.01 -0.00 -0.07 0.19 0.16 -0.46 0.02 10 1 -0.00 0.03 -0.00 -0.04 0.12 0.22 -0.20 0.08 0.02 11 8 0.02 -0.06 -0.01 0.01 0.00 -0.06 0.01 0.02 0.02 12 6 -0.05 0.16 0.02 -0.02 -0.01 0.07 -0.01 0.01 -0.01 13 6 0.03 -0.11 -0.01 0.00 0.01 -0.05 0.01 -0.04 0.00 14 1 -0.32 -0.03 0.20 0.12 0.06 0.03 -0.12 -0.03 0.05 15 1 0.25 0.21 -0.18 0.14 0.02 0.03 0.06 0.06 -0.07 16 1 -0.07 0.22 0.03 -0.09 -0.03 0.04 -0.01 0.05 0.01 17 1 -0.07 -0.12 -0.54 -0.07 -0.03 0.03 0.33 0.11 0.10 18 1 0.18 -0.18 0.49 -0.06 -0.03 0.05 -0.26 -0.07 -0.09 19 1 -0.01 -0.01 0.00 0.09 -0.20 0.20 -0.06 0.02 -0.06 20 1 0.00 0.02 -0.01 -0.03 0.02 0.21 0.01 0.02 -0.10 21 1 -0.00 -0.01 0.00 -0.06 0.37 -0.05 0.01 -0.05 0.02 28 29 30 A A A Frequencies -- 1304.2057 1330.7954 1387.8812 Red. masses -- 1.1272 1.2619 1.5031 Frc consts -- 1.1297 1.3167 1.7058 IR Inten -- 1.4818 3.7446 3.6853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.06 0.00 0.03 0.03 2 6 -0.01 -0.02 -0.03 0.04 -0.06 -0.02 0.03 -0.13 0.01 3 6 -0.02 -0.00 -0.00 0.03 -0.09 -0.05 -0.06 0.14 0.01 4 6 0.03 0.01 0.02 -0.04 0.01 0.04 0.02 -0.02 -0.02 5 1 -0.06 -0.02 -0.04 -0.01 0.16 -0.08 -0.00 -0.07 -0.00 6 1 -0.05 -0.10 0.05 0.09 0.01 -0.03 -0.12 0.04 0.04 7 1 -0.01 0.09 -0.06 0.01 -0.08 -0.08 -0.01 0.04 0.10 8 1 -0.07 0.29 0.01 -0.06 0.23 -0.02 0.23 -0.49 -0.10 9 1 0.09 -0.26 -0.04 -0.22 0.52 0.09 0.14 -0.36 -0.05 10 1 -0.10 0.01 0.01 -0.17 0.67 0.06 -0.03 0.62 0.03 11 8 0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 12 6 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 13 6 -0.02 0.07 0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 14 1 0.16 0.02 -0.12 0.01 0.00 -0.00 0.09 -0.00 -0.01 15 1 -0.16 -0.11 0.10 -0.01 -0.01 0.01 0.06 0.05 -0.00 16 1 0.04 -0.09 -0.01 -0.00 -0.01 0.00 0.07 0.04 -0.06 17 1 -0.51 -0.16 -0.17 -0.06 -0.02 -0.03 0.09 0.03 0.04 18 1 0.55 0.16 0.17 0.01 0.01 -0.01 0.10 0.03 0.04 19 1 -0.03 0.01 -0.03 -0.02 0.14 -0.10 -0.05 0.03 -0.04 20 1 0.02 -0.02 -0.01 0.00 0.04 -0.11 0.02 -0.00 -0.11 21 1 -0.02 -0.03 0.01 0.05 -0.10 0.03 0.06 -0.07 0.00 31 32 33 A A A Frequencies -- 1394.7370 1398.2404 1402.0545 Red. masses -- 1.2110 1.2416 1.2447 Frc consts -- 1.3880 1.4302 1.4416 IR Inten -- 3.5562 11.1858 7.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.03 0.03 0.04 -0.00 -0.00 -0.11 0.03 2 6 -0.05 0.01 0.02 -0.05 -0.04 0.02 0.01 0.00 -0.01 3 6 0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 0.02 0.00 4 6 -0.00 0.03 -0.00 0.00 0.03 -0.01 0.01 -0.02 -0.00 5 1 -0.02 -0.07 0.06 -0.02 -0.09 0.08 0.01 0.02 -0.03 6 1 0.02 -0.11 -0.01 0.01 -0.12 -0.01 -0.03 0.06 0.01 7 1 0.04 -0.07 0.01 0.05 -0.09 0.02 -0.02 0.05 0.02 8 1 -0.12 0.14 0.06 -0.10 0.02 0.05 0.05 -0.10 -0.02 9 1 0.03 -0.05 0.01 0.07 -0.12 0.04 0.02 -0.07 -0.01 10 1 0.59 0.13 -0.25 0.46 0.22 -0.20 -0.10 0.01 0.04 11 8 -0.02 -0.00 -0.04 -0.02 -0.00 -0.01 0.00 -0.00 0.01 12 6 -0.01 -0.00 0.01 0.09 0.03 0.03 -0.00 -0.00 0.01 13 6 -0.06 -0.02 0.02 0.04 0.02 -0.05 0.08 0.03 -0.03 14 1 0.26 0.01 -0.01 -0.20 0.05 0.10 -0.31 0.00 0.01 15 1 0.21 0.15 0.02 -0.13 -0.18 0.06 -0.25 -0.19 -0.00 16 1 0.20 0.09 -0.19 -0.21 -0.09 0.17 -0.24 -0.12 0.24 17 1 0.09 0.03 0.05 -0.38 -0.09 -0.09 -0.07 -0.02 -0.02 18 1 0.12 0.03 0.05 -0.38 -0.14 -0.10 -0.03 -0.01 -0.01 19 1 0.06 0.21 -0.20 -0.11 -0.10 0.00 0.18 0.35 -0.23 20 1 -0.12 0.28 -0.05 0.07 -0.11 0.07 -0.20 0.41 -0.13 21 1 -0.04 0.24 0.05 -0.12 -0.16 0.04 0.09 0.41 0.02 34 35 36 A A A Frequencies -- 1407.5689 1419.3627 1474.8651 Red. masses -- 1.2341 1.3145 1.0410 Frc consts -- 1.4405 1.5602 1.3341 IR Inten -- 3.2596 27.1742 8.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.03 -0.01 0.00 -0.00 -0.01 2 6 -0.03 0.00 0.01 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 3 6 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.01 0.01 4 6 0.01 -0.13 0.04 -0.00 -0.01 0.01 0.00 -0.00 -0.00 5 1 0.12 0.43 -0.35 0.01 0.06 -0.04 -0.01 0.02 -0.03 6 1 0.03 0.52 0.03 0.02 0.04 -0.00 -0.06 -0.00 0.02 7 1 -0.26 0.46 -0.17 -0.03 0.04 -0.03 0.01 -0.01 0.05 8 1 -0.05 0.02 0.01 -0.02 0.10 0.01 0.09 0.05 -0.03 9 1 0.03 -0.05 0.01 -0.01 0.03 -0.03 -0.02 0.02 -0.11 10 1 0.18 0.01 -0.07 0.36 0.09 -0.13 0.00 0.00 -0.00 11 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.00 0.00 0.00 12 6 0.03 0.01 0.01 -0.11 -0.04 0.01 0.01 -0.02 -0.00 13 6 -0.02 -0.00 -0.00 0.09 0.03 0.00 0.02 -0.05 -0.01 14 1 0.06 0.02 0.02 -0.28 -0.05 -0.07 0.38 0.14 0.25 15 1 0.06 0.01 0.03 -0.26 -0.10 -0.08 -0.41 -0.05 -0.25 16 1 0.03 0.01 -0.04 -0.17 -0.09 0.22 -0.22 0.65 0.09 17 1 -0.10 -0.03 -0.04 0.46 0.10 0.14 -0.03 -0.01 0.03 18 1 -0.09 -0.03 -0.03 0.43 0.16 0.15 0.01 0.01 -0.03 19 1 -0.02 -0.02 -0.02 -0.07 -0.12 0.07 0.03 0.04 -0.01 20 1 0.00 0.01 0.04 0.07 -0.13 0.03 -0.01 0.02 0.08 21 1 -0.06 -0.00 0.02 -0.03 -0.14 -0.00 -0.06 -0.02 0.02 37 38 39 A A A Frequencies -- 1478.7710 1482.9666 1487.3346 Red. masses -- 1.0558 1.0475 1.0390 Frc consts -- 1.3603 1.3573 1.3543 IR Inten -- 0.5324 3.8367 14.9099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 3 6 0.02 0.03 -0.04 0.01 0.01 -0.01 -0.02 0.00 -0.01 4 6 -0.01 0.00 0.02 0.01 0.00 0.01 -0.04 -0.01 -0.02 5 1 -0.03 -0.14 0.11 -0.15 -0.08 -0.07 0.52 0.15 0.39 6 1 0.28 0.08 -0.11 -0.01 0.11 0.02 0.31 -0.36 -0.15 7 1 -0.02 -0.01 -0.31 0.05 -0.10 -0.12 -0.20 0.37 0.15 8 1 -0.44 -0.25 0.15 -0.17 -0.07 0.06 -0.03 0.02 -0.01 9 1 0.08 -0.07 0.51 0.04 -0.05 0.16 0.01 -0.06 0.05 10 1 -0.03 -0.03 0.01 -0.02 0.05 -0.02 -0.03 0.05 0.00 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 13 6 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 14 1 0.09 0.02 0.02 0.03 -0.09 -0.18 -0.01 0.03 0.07 15 1 -0.11 0.00 -0.07 -0.02 0.14 -0.14 -0.00 -0.05 0.05 16 1 -0.05 0.13 0.03 -0.06 -0.05 0.07 0.02 0.02 -0.02 17 1 -0.01 -0.02 -0.01 -0.02 0.04 0.08 0.03 -0.02 -0.04 18 1 0.06 0.04 -0.01 0.00 -0.07 0.07 0.02 0.04 -0.03 19 1 -0.09 -0.12 0.04 0.44 0.21 0.23 0.16 0.06 0.10 20 1 0.03 -0.05 -0.27 -0.14 0.28 0.45 -0.05 0.10 0.13 21 1 0.21 0.10 -0.06 -0.08 -0.39 -0.02 0.01 -0.14 -0.02 40 41 42 A A A Frequencies -- 1487.8099 1493.3178 1498.8809 Red. masses -- 1.0449 1.0571 1.0728 Frc consts -- 1.3628 1.3889 1.4200 IR Inten -- 4.5265 2.0053 19.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.04 0.01 0.01 0.01 -0.00 -0.00 2 6 -0.01 -0.00 -0.00 -0.04 0.01 0.02 0.01 0.01 -0.00 3 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.03 -0.00 -0.05 4 6 0.01 0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.04 5 1 -0.13 -0.07 -0.06 0.03 0.10 -0.07 0.07 0.23 -0.19 6 1 -0.01 0.10 0.01 -0.15 -0.05 0.06 -0.47 -0.16 0.18 7 1 0.04 -0.09 -0.11 -0.00 0.02 0.18 0.03 0.02 0.54 8 1 -0.00 0.01 0.01 0.06 0.10 -0.02 -0.35 -0.11 0.10 9 1 0.01 -0.01 -0.02 -0.01 0.01 -0.11 0.03 0.03 0.38 10 1 0.01 0.01 -0.01 0.12 0.00 -0.05 -0.05 -0.01 0.02 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 12 6 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 13 6 -0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.14 0.25 0.49 0.04 -0.04 -0.08 -0.02 0.04 0.08 15 1 0.07 -0.39 0.40 -0.02 0.07 -0.07 -0.00 -0.06 0.06 16 1 0.20 0.09 -0.20 -0.05 -0.01 0.04 0.03 0.02 -0.03 17 1 0.14 -0.06 -0.15 -0.12 0.03 0.09 0.03 0.01 0.00 18 1 0.07 0.16 -0.12 -0.05 -0.10 0.07 0.05 0.02 0.00 19 1 0.18 0.02 0.17 0.17 -0.17 0.40 -0.03 0.01 -0.05 20 1 -0.06 0.12 0.04 -0.07 0.16 -0.39 0.02 -0.03 0.06 21 1 0.13 -0.15 -0.06 0.60 -0.10 -0.21 -0.09 0.01 0.03 43 44 45 A A A Frequencies -- 1521.2259 2994.2545 3016.4610 Red. masses -- 1.0875 1.0554 1.0680 Frc consts -- 1.4828 5.5748 5.7255 IR Inten -- 3.2369 55.4434 27.2799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 2 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 5 1 0.02 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.05 -0.06 6 1 0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.02 0.02 -0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 8 1 -0.01 -0.02 0.00 0.06 0.00 0.15 0.24 0.01 0.59 9 1 -0.01 0.01 0.02 -0.06 -0.03 -0.00 -0.40 -0.17 0.01 10 1 -0.02 -0.01 0.01 -0.04 0.00 -0.09 -0.13 -0.00 -0.30 11 8 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.01 0.01 -0.08 -0.02 -0.01 0.06 -0.01 0.04 -0.01 13 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.00 14 1 -0.07 0.09 0.19 0.00 -0.00 -0.00 -0.01 0.04 -0.02 15 1 0.01 -0.16 0.15 -0.01 0.01 0.01 -0.02 0.03 0.03 16 1 0.07 0.04 -0.08 0.03 0.00 0.05 -0.01 -0.00 -0.02 17 1 -0.18 0.29 0.56 -0.07 0.56 -0.26 0.04 -0.37 0.19 18 1 0.08 -0.46 0.46 0.30 -0.49 -0.47 0.06 -0.09 -0.10 19 1 -0.04 0.01 -0.04 0.01 -0.01 -0.01 -0.10 0.10 0.10 20 1 0.02 -0.04 0.02 -0.03 -0.01 -0.00 0.17 0.06 0.01 21 1 -0.05 0.03 0.02 0.02 -0.00 0.07 -0.05 0.01 -0.16 46 47 48 A A A Frequencies -- 3022.1181 3023.2391 3025.8412 Red. masses -- 1.0422 1.0852 1.0840 Frc consts -- 5.6083 5.8440 5.8475 IR Inten -- 26.2591 50.2817 36.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 2 6 0.01 -0.00 0.02 -0.02 0.00 -0.05 0.02 -0.00 0.04 3 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 0.02 4 6 -0.01 0.04 -0.03 -0.01 0.01 -0.01 0.01 -0.00 -0.00 5 1 0.30 -0.27 -0.30 0.10 -0.10 -0.10 -0.04 0.03 0.04 6 1 0.25 0.00 0.60 0.10 -0.00 0.24 -0.00 0.00 -0.01 7 1 -0.40 -0.18 0.01 -0.13 -0.06 0.00 -0.04 -0.02 0.00 8 1 -0.00 0.00 -0.01 -0.07 0.00 -0.18 -0.10 -0.01 -0.23 9 1 -0.00 0.00 0.00 -0.07 -0.03 0.01 0.55 0.24 -0.02 10 1 -0.10 0.00 -0.23 0.26 0.00 0.61 -0.19 -0.00 -0.45 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.01 -0.02 -0.00 -0.02 0.05 0.01 -0.02 0.05 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 14 1 0.00 -0.02 0.01 -0.01 0.10 -0.05 -0.00 0.03 -0.02 15 1 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.05 0.07 0.08 16 1 -0.00 0.00 -0.00 0.03 0.00 0.03 -0.03 -0.01 -0.04 17 1 -0.01 0.10 -0.05 0.03 -0.33 0.17 0.04 -0.37 0.19 18 1 -0.06 0.09 0.09 0.18 -0.28 -0.29 0.16 -0.24 -0.25 19 1 0.04 -0.04 -0.04 -0.03 0.03 0.03 -0.02 0.02 0.02 20 1 -0.05 -0.02 -0.00 0.05 0.02 0.01 0.02 0.00 0.00 21 1 0.04 -0.00 0.12 -0.06 0.01 -0.19 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3028.4392 3030.2321 3047.9152 Red. masses -- 1.0351 1.0421 1.0993 Frc consts -- 5.5931 5.6378 6.0170 IR Inten -- 35.6795 58.1647 37.2615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.01 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.03 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.02 -0.04 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 5 1 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.08 -0.06 -0.07 6 1 -0.01 0.00 -0.02 0.03 0.00 0.06 -0.05 -0.00 -0.12 7 1 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.22 -0.10 0.01 8 1 0.00 -0.00 0.01 -0.07 -0.00 -0.17 0.21 0.00 0.58 9 1 0.05 0.02 -0.00 0.09 0.04 -0.00 0.57 0.25 -0.04 10 1 -0.03 -0.00 -0.07 -0.03 -0.00 -0.06 0.12 0.00 0.29 11 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.01 -0.03 0.00 0.00 -0.01 -0.00 13 6 -0.04 -0.02 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 14 1 -0.07 0.52 -0.26 0.01 -0.05 0.03 0.00 -0.03 0.02 15 1 0.23 -0.38 -0.37 0.01 -0.01 -0.01 0.00 -0.01 -0.01 16 1 0.34 0.06 0.43 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 17 1 -0.00 -0.01 0.01 -0.03 0.24 -0.12 -0.01 0.07 -0.03 18 1 -0.01 0.01 0.01 -0.04 0.06 0.07 -0.04 0.06 0.06 19 1 -0.01 0.01 0.01 -0.33 0.31 0.32 -0.01 0.01 0.01 20 1 0.02 0.01 0.00 0.49 0.19 0.02 -0.04 -0.02 0.00 21 1 -0.00 0.00 -0.00 -0.17 0.02 -0.49 -0.04 0.00 -0.11 52 53 54 A A A Frequencies -- 3078.3718 3090.2657 3092.1297 Red. masses -- 1.1010 1.1015 1.1012 Frc consts -- 6.1474 6.1975 6.2032 IR Inten -- 67.5276 8.4977 99.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.01 0.03 -0.05 -0.01 -0.03 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 3 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 4 6 -0.00 -0.04 -0.08 -0.06 -0.00 0.01 -0.06 -0.01 0.00 5 1 -0.41 0.38 0.39 0.20 -0.20 -0.21 0.17 -0.17 -0.18 6 1 0.26 -0.01 0.60 0.04 -0.00 0.12 0.05 -0.00 0.16 7 1 0.16 0.07 -0.02 0.52 0.25 -0.02 0.53 0.26 -0.02 8 1 0.08 0.00 0.20 0.01 -0.00 0.02 0.03 0.00 0.10 9 1 0.08 0.04 -0.01 0.07 0.03 -0.00 0.16 0.07 -0.01 10 1 0.01 0.00 0.04 -0.03 0.00 -0.07 0.04 -0.00 0.10 11 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 14 1 0.00 -0.01 0.00 0.01 -0.09 0.04 -0.01 0.12 -0.06 15 1 0.01 -0.01 -0.01 0.02 -0.04 -0.04 -0.02 0.03 0.03 16 1 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.06 -0.01 -0.08 17 1 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.00 -0.06 0.07 0.08 0.00 -0.01 -0.02 20 1 -0.04 -0.02 -0.00 -0.52 -0.21 -0.02 0.46 0.18 0.01 21 1 -0.01 0.00 -0.04 -0.12 0.02 -0.39 0.13 -0.02 0.42 55 56 57 A A A Frequencies -- 3092.9231 3093.7615 3094.5738 Red. masses -- 1.1016 1.1030 1.1030 Frc consts -- 6.2087 6.2202 6.2235 IR Inten -- 48.8481 91.9063 31.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.03 -0.01 -0.04 0.03 -0.02 -0.06 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 6 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.05 0.02 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 8 1 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 9 1 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.03 -0.00 0.07 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 13 6 -0.04 0.02 -0.08 0.01 -0.07 -0.04 -0.02 0.05 0.00 14 1 0.05 -0.45 0.21 -0.04 0.35 -0.19 0.04 -0.38 0.20 15 1 -0.10 0.16 0.14 -0.27 0.42 0.43 0.16 -0.25 -0.26 16 1 0.48 0.09 0.60 0.17 0.01 0.20 0.03 0.02 0.04 17 1 0.01 -0.06 0.03 -0.00 0.05 -0.03 0.01 -0.11 0.05 18 1 -0.01 0.01 0.01 -0.04 0.07 0.07 0.03 -0.05 -0.05 19 1 0.12 -0.12 -0.12 -0.27 0.27 0.26 -0.37 0.35 0.35 20 1 0.16 0.07 0.01 -0.22 -0.09 -0.02 -0.15 -0.07 -0.02 21 1 -0.01 0.00 -0.02 0.08 -0.01 0.20 0.16 -0.03 0.43 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 102.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 566.566341 1013.131416 1395.018230 X 0.999987 0.002191 0.004662 Y -0.002153 0.999964 -0.008202 Z -0.004680 0.008192 0.999955 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15288 0.08549 0.06209 Rotational constants (GHZ): 3.18540 1.78135 1.29370 Zero-point vibrational energy 503898.7 (Joules/Mol) 120.43468 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.33 116.00 210.34 295.10 324.22 (Kelvin) 334.73 360.36 368.99 497.56 572.87 696.10 812.23 1093.25 1158.84 1185.91 1238.95 1349.56 1405.78 1437.73 1472.83 1522.28 1603.54 1616.70 1671.87 1690.25 1714.10 1866.32 1876.46 1914.72 1996.85 2006.72 2011.76 2017.24 2025.18 2042.15 2122.00 2127.62 2133.66 2139.94 2140.63 2148.55 2156.56 2188.70 4308.06 4340.01 4348.15 4349.77 4353.51 4357.25 4359.83 4385.27 4429.09 4446.20 4448.88 4450.03 4451.23 4452.40 Zero-point correction= 0.191925 (Hartree/Particle) Thermal correction to Energy= 0.201376 Thermal correction to Enthalpy= 0.202320 Thermal correction to Gibbs Free Energy= 0.157653 Sum of electronic and zero-point Energies= -312.201928 Sum of electronic and thermal Energies= -312.192477 Sum of electronic and thermal Enthalpies= -312.191533 Sum of electronic and thermal Free Energies= -312.236200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.365 33.505 94.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 28.173 Vibrational 124.588 27.544 26.057 Vibration 1 0.595 1.979 5.008 Vibration 2 0.600 1.962 3.876 Vibration 3 0.617 1.907 2.721 Vibration 4 0.640 1.833 2.087 Vibration 5 0.650 1.802 1.916 Vibration 6 0.653 1.791 1.858 Vibration 7 0.663 1.762 1.727 Vibration 8 0.666 1.752 1.686 Vibration 9 0.724 1.584 1.185 Vibration 10 0.764 1.474 0.969 Vibration 11 0.840 1.286 0.700 Vibration 12 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.305324D-72 -72.515239 -166.972509 Total V=0 0.580758D+16 15.763995 36.297941 Vib (Bot) 0.235042D-85 -85.628854 -197.167723 Vib (Bot) 1 0.455463D+01 0.658453 1.516144 Vib (Bot) 2 0.255418D+01 0.407252 0.937731 Vib (Bot) 3 0.138850D+01 0.142545 0.328222 Vib (Bot) 4 0.970226D+00 -0.013127 -0.030226 Vib (Bot) 5 0.875805D+00 -0.057593 -0.132612 Vib (Bot) 6 0.845598D+00 -0.072836 -0.167711 Vib (Bot) 7 0.779082D+00 -0.108417 -0.249640 Vib (Bot) 8 0.758659D+00 -0.119953 -0.276203 Vib (Bot) 9 0.534949D+00 -0.271688 -0.625584 Vib (Bot) 10 0.448246D+00 -0.348483 -0.802413 Vib (Bot) 11 0.344552D+00 -0.462745 -1.065509 Vib (Bot) 12 0.274097D+00 -0.562095 -1.294272 Vib (V=0) 0.447075D+03 2.650381 6.102727 Vib (V=0) 1 0.508199D+01 0.706034 1.625704 Vib (V=0) 2 0.310266D+01 0.491734 1.132260 Vib (V=0) 3 0.197578D+01 0.295738 0.680963 Vib (V=0) 4 0.159148D+01 0.201803 0.464667 Vib (V=0) 5 0.150848D+01 0.178540 0.411103 Vib (V=0) 6 0.148236D+01 0.170954 0.393637 Vib (V=0) 7 0.142573D+01 0.154036 0.354681 Vib (V=0) 8 0.140861D+01 0.148789 0.342600 Vib (V=0) 9 0.123224D+01 0.090694 0.208831 Vib (V=0) 10 0.117151D+01 0.068746 0.158293 Vib (V=0) 11 0.110722D+01 0.044234 0.101853 Vib (V=0) 12 0.107020D+01 0.029465 0.067847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405528D+08 7.608021 17.518116 Rotational 0.320327D+06 5.505594 12.677098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000053 -0.000000554 0.000003430 2 6 -0.000008800 0.000013222 -0.000006004 3 6 0.000004184 -0.000003716 0.000001410 4 6 -0.000000980 -0.000000686 -0.000002832 5 1 0.000000814 0.000000119 -0.000000759 6 1 -0.000002340 0.000000327 0.000001703 7 1 0.000000512 -0.000000391 0.000000125 8 1 0.000001588 -0.000001094 0.000000867 9 1 -0.000002397 0.000000433 -0.000000527 10 1 -0.000000562 -0.000000781 0.000001246 11 8 0.000012502 -0.000007342 0.000002561 12 6 -0.000011680 0.000008772 -0.000000057 13 6 0.000001648 -0.000008676 0.000000429 14 1 0.000000173 -0.000000237 -0.000000648 15 1 -0.000001184 0.000001604 -0.000000568 16 1 -0.000000125 0.000000481 -0.000000422 17 1 0.000003163 0.000000668 -0.000001718 18 1 0.000003976 0.000002567 0.000003412 19 1 0.000000093 0.000000024 -0.000001037 20 1 -0.000000254 -0.000000116 -0.000000194 21 1 -0.000000385 -0.000004626 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013222 RMS 0.000003884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008277 RMS 0.000002177 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 --- 0.00187 0.00207 0.00225 0.00278 0.00409 Eigenvalues --- 0.00825 0.03455 0.03801 0.04122 0.04338 Eigenvalues --- 0.04391 0.04437 0.04461 0.04501 0.04538 Eigenvalues --- 0.04890 0.05668 0.06259 0.06609 0.07154 Eigenvalues --- 0.09981 0.10605 0.11941 0.11997 0.12048 Eigenvalues --- 0.12193 0.12921 0.13315 0.13814 0.14197 Eigenvalues --- 0.15653 0.16343 0.17949 0.20371 0.20512 Eigenvalues --- 0.23772 0.23915 0.26688 0.27610 0.29021 Eigenvalues --- 0.29879 0.30486 0.31755 0.32366 0.32637 Eigenvalues --- 0.32889 0.33171 0.33210 0.33221 0.33364 Eigenvalues --- 0.33394 0.33452 0.34149 0.34189 0.34259 Eigenvalues --- 0.35100 0.40486 Angle between quadratic step and forces= 72.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027373 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88777 -0.00000 0.00000 -0.00002 -0.00002 2.88775 R2 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 R3 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R4 2.06403 0.00000 0.00000 0.00000 0.00000 2.06404 R5 2.89640 0.00000 0.00000 0.00002 0.00002 2.89642 R6 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 R7 2.72283 -0.00000 0.00000 0.00001 0.00001 2.72284 R8 2.88841 -0.00000 0.00000 -0.00000 -0.00000 2.88841 R9 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R10 2.06863 -0.00000 0.00000 -0.00000 -0.00000 2.06863 R11 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R12 2.06681 0.00000 0.00000 0.00001 0.00001 2.06681 R13 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R14 2.69641 -0.00001 0.00000 -0.00003 -0.00003 2.69638 R15 2.86695 0.00001 0.00000 0.00002 0.00002 2.86697 R16 2.07031 0.00000 0.00000 0.00001 0.00001 2.07032 R17 2.07107 0.00000 0.00000 0.00002 0.00002 2.07109 R18 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R19 2.06388 0.00000 0.00000 0.00001 0.00001 2.06388 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 A1 1.93034 0.00000 0.00000 0.00001 0.00001 1.93035 A2 1.91447 0.00000 0.00000 0.00002 0.00002 1.91449 A3 1.95808 -0.00000 0.00000 -0.00003 -0.00003 1.95805 A4 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88703 A5 1.89451 -0.00000 0.00000 -0.00002 -0.00002 1.89449 A6 1.87732 0.00000 0.00000 0.00001 0.00001 1.87733 A7 1.96073 0.00000 0.00000 -0.00001 -0.00001 1.96072 A8 1.88726 0.00000 0.00000 0.00005 0.00005 1.88731 A9 1.96124 -0.00000 0.00000 -0.00002 -0.00002 1.96121 A10 1.88192 0.00000 0.00000 0.00001 0.00001 1.88193 A11 1.97394 -0.00000 0.00000 -0.00004 -0.00004 1.97391 A12 1.78663 0.00000 0.00000 0.00001 0.00001 1.78665 A13 1.98859 -0.00000 0.00000 -0.00000 -0.00000 1.98859 A14 1.91729 0.00000 0.00000 0.00001 0.00001 1.91731 A15 1.86913 -0.00000 0.00000 -0.00002 -0.00002 1.86911 A16 1.92283 -0.00000 0.00000 -0.00001 -0.00001 1.92282 A17 1.91299 0.00000 0.00000 0.00000 0.00000 1.91299 A18 1.84694 0.00000 0.00000 0.00001 0.00001 1.84696 A19 1.93620 -0.00000 0.00000 -0.00002 -0.00002 1.93618 A20 1.93780 0.00000 0.00000 0.00002 0.00002 1.93782 A21 1.94473 -0.00000 0.00000 0.00001 0.00001 1.94474 A22 1.88062 0.00000 0.00000 0.00000 0.00000 1.88062 A23 1.88354 0.00000 0.00000 -0.00001 -0.00001 1.88354 A24 1.87830 -0.00000 0.00000 -0.00001 -0.00001 1.87829 A25 2.04368 -0.00001 0.00000 0.00000 0.00000 2.04368 A26 1.88619 0.00001 0.00000 0.00003 0.00003 1.88622 A27 1.92853 -0.00000 0.00000 0.00002 0.00002 1.92855 A28 1.92921 -0.00000 0.00000 -0.00003 -0.00003 1.92918 A29 1.92114 -0.00000 0.00000 -0.00001 -0.00001 1.92112 A30 1.92053 0.00000 0.00000 0.00001 0.00001 1.92054 A31 1.87857 -0.00000 0.00000 -0.00002 -0.00002 1.87855 A32 1.93490 0.00000 0.00000 0.00001 0.00001 1.93491 A33 1.93434 -0.00000 0.00000 -0.00003 -0.00003 1.93432 A34 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A35 1.89258 0.00000 0.00000 -0.00001 -0.00001 1.89257 A36 1.88964 -0.00000 0.00000 0.00001 0.00001 1.88965 A37 1.89007 0.00000 0.00000 0.00001 0.00001 1.89008 D1 3.09853 -0.00000 0.00000 0.00023 0.00023 3.09875 D2 -1.10996 -0.00000 0.00000 0.00027 0.00027 -1.10969 D3 0.84898 0.00000 0.00000 0.00030 0.00030 0.84929 D4 -1.10478 -0.00000 0.00000 0.00025 0.00025 -1.10453 D5 0.96992 0.00000 0.00000 0.00029 0.00029 0.97022 D6 2.92886 0.00000 0.00000 0.00033 0.00033 2.92919 D7 0.98051 -0.00000 0.00000 0.00026 0.00026 0.98077 D8 3.05522 0.00000 0.00000 0.00030 0.00030 3.05552 D9 -1.26903 0.00000 0.00000 0.00034 0.00034 -1.26869 D10 3.08535 0.00000 0.00000 0.00024 0.00024 3.08559 D11 -1.03098 0.00000 0.00000 0.00024 0.00024 -1.03074 D12 0.96699 0.00000 0.00000 0.00025 0.00025 0.96725 D13 1.00751 0.00000 0.00000 0.00018 0.00018 1.00769 D14 -3.10882 -0.00000 0.00000 0.00017 0.00017 -3.10864 D15 -1.11084 -0.00000 0.00000 0.00019 0.00019 -1.11065 D16 -0.95494 0.00000 0.00000 0.00017 0.00017 -0.95477 D17 1.21191 -0.00000 0.00000 0.00017 0.00017 1.21208 D18 -3.07330 -0.00000 0.00000 0.00018 0.00018 -3.07312 D19 1.12263 -0.00000 0.00000 0.00007 0.00007 1.12269 D20 -1.12000 0.00000 0.00000 0.00013 0.00013 -1.11988 D21 -3.13998 0.00000 0.00000 0.00012 0.00012 -3.13986 D22 -3.10334 0.00000 0.00000 0.00013 0.00013 -3.10321 D23 -1.01263 0.00000 0.00000 0.00014 0.00014 -1.01250 D24 1.08083 0.00000 0.00000 0.00015 0.00015 1.08097 D25 1.01598 -0.00000 0.00000 0.00012 0.00012 1.01610 D26 3.10668 0.00000 0.00000 0.00013 0.00013 3.10681 D27 -1.08304 0.00000 0.00000 0.00014 0.00014 -1.08290 D28 -1.00952 -0.00000 0.00000 0.00011 0.00011 -1.00941 D29 1.08119 -0.00000 0.00000 0.00011 0.00011 1.08130 D30 -3.10853 0.00000 0.00000 0.00012 0.00012 -3.10841 D31 -3.12238 0.00000 0.00000 0.00035 0.00035 -3.12202 D32 -1.01942 0.00000 0.00000 0.00037 0.00037 -1.01905 D33 1.05819 -0.00000 0.00000 0.00034 0.00034 1.05852 D34 -1.05113 0.00000 0.00000 -0.00008 -0.00008 -1.05121 D35 1.05148 -0.00000 0.00000 -0.00010 -0.00010 1.05139 D36 -3.14133 -0.00000 0.00000 -0.00010 -0.00010 -3.14143 D37 3.12449 -0.00000 0.00000 -0.00011 -0.00011 3.12437 D38 -1.05609 -0.00000 0.00000 -0.00013 -0.00013 -1.05622 D39 1.03429 -0.00000 0.00000 -0.00014 -0.00014 1.03415 D40 1.05692 0.00000 0.00000 -0.00009 -0.00009 1.05683 D41 -3.12366 -0.00000 0.00000 -0.00011 -0.00011 -3.12376 D42 -1.03328 -0.00000 0.00000 -0.00011 -0.00011 -1.03339 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.249228D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 -DE/DX = 0.0 ! ! R2 R(1,19) 1.092 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4409 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0924 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4269 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5171 -DE/DX = 0.0 ! ! R16 R(12,17) 1.0956 -DE/DX = 0.0 ! ! R17 R(12,18) 1.096 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0922 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.6004 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.691 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1897 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.1184 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.5472 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.5627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3413 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.1321 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.3705 -DE/DX = 0.0 ! ! A10 A(3,2,10) 107.8261 -DE/DX = 0.0 ! ! A11 A(3,2,11) 113.0987 -DE/DX = 0.0 ! ! A12 A(10,2,11) 102.3665 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9378 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8527 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.093 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1703 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6061 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8222 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.936 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0278 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4248 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7513 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.9191 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6186 -DE/DX = 0.0 ! ! A25 A(2,11,12) 117.0943 -DE/DX = 0.0 ! ! A26 A(11,12,13) 108.0707 -DE/DX = 0.0 ! ! A27 A(11,12,17) 110.4965 -DE/DX = 0.0 ! ! A28 A(11,12,18) 110.5359 -DE/DX = 0.0 ! ! A29 A(13,12,17) 110.073 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.0382 -DE/DX = 0.0 ! ! A31 A(17,12,18) 107.6343 -DE/DX = 0.0 ! ! A32 A(12,13,14) 110.8617 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.8297 -DE/DX = 0.0 ! ! A34 A(12,13,16) 110.0674 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.4366 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.2686 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.2929 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 177.5325 -DE/DX = 0.0 ! ! D2 D(19,1,2,10) -63.5959 -DE/DX = 0.0 ! ! D3 D(19,1,2,11) 48.6432 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -63.2992 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) 55.5725 -DE/DX = 0.0 ! ! D6 D(20,1,2,11) 167.8116 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 56.1793 -DE/DX = 0.0 ! ! D8 D(21,1,2,10) 175.051 -DE/DX = 0.0 ! ! D9 D(21,1,2,11) -72.71 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.7774 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -59.0711 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 55.4045 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7264 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -178.1221 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.6466 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -54.7142 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 69.4373 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -176.0871 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 64.3217 -DE/DX = 0.0 ! ! D20 D(3,2,11,12) -64.1715 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) -179.9078 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -177.8083 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -58.0197 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 61.9268 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 58.2113 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 177.9999 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -62.0537 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -57.841 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) 61.9476 -DE/DX = 0.0 ! ! D30 D(9,3,4,7) -178.1059 -DE/DX = 0.0 ! ! D31 D(2,11,12,13) -178.899 -DE/DX = 0.0 ! ! D32 D(2,11,12,17) -58.4086 -DE/DX = 0.0 ! ! D33 D(2,11,12,18) 60.6296 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -60.2253 -DE/DX = 0.0 ! ! D35 D(11,12,13,15) 60.2456 -DE/DX = 0.0 ! ! D36 D(11,12,13,16) -179.9849 -DE/DX = 0.0 ! ! D37 D(17,12,13,14) 179.0199 -DE/DX = 0.0 ! ! D38 D(17,12,13,15) -60.5093 -DE/DX = 0.0 ! ! D39 D(17,12,13,16) 59.2602 -DE/DX = 0.0 ! ! D40 D(18,12,13,14) 60.5569 -DE/DX = 0.0 ! ! D41 D(18,12,13,15) -178.9723 -DE/DX = 0.0 ! ! D42 D(18,12,13,16) -59.2028 -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 0.723243D+00 0.183830D+01 0.613191D+01 x 0.691576D+00 0.175781D+01 0.586343D+01 y 0.392106D-01 0.996634D-01 0.332441D+00 z -0.208003D+00 -0.528691D+00 -0.176352D+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 0.100893D+03 0.149507D+02 0.166349D+02 aniso 0.114686D+02 0.169947D+01 0.189092D+01 xx 0.961892D+02 0.142538D+02 0.158595D+02 yx 0.478312D+01 0.708785D+00 0.788630D+00 yy 0.105053D+03 0.155672D+02 0.173209D+02 zx 0.104279D+01 0.154526D+00 0.171933D+00 zy 0.121973D+00 0.180745D-01 0.201106D-01 zz 0.101436D+03 0.150312D+02 0.167245D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03773521 -0.94817445 1.32373386 6 2.40576958 -0.40299827 -0.23651856 6 4.80385462 -0.34215584 1.38663144 6 7.23293020 0.05218981 -0.12565611 1 8.88640168 0.00741352 1.10959637 1 7.46916129 -1.42800683 -1.54865001 1 7.22313826 1.86643683 -1.10754614 1 4.62777508 1.11367911 2.84588847 1 4.90010691 -2.14470724 2.39696354 1 2.62185633 -1.91691546 -1.62874529 8 2.12502922 1.80098698 -1.81050933 6 1.79972084 4.16856235 -0.56175505 6 1.49311323 6.19605848 -2.56541588 1 3.15987959 6.28794837 -3.77914134 1 -0.15521117 5.81600421 -3.74786129 1 1.23944166 8.04063559 -1.67365786 1 0.12985765 4.11974720 0.66109347 1 3.43885959 4.59196405 0.63125516 1 -1.64538431 -0.89780343 0.13070663 1 0.17470535 -2.82983578 2.16148633 1 -0.20887621 0.40306295 2.86437340 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.723243D+00 0.183830D+01 0.613191D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.723243D+00 0.183830D+01 0.613191D+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 0.100893D+03 0.149507D+02 0.166349D+02 aniso 0.114686D+02 0.169947D+01 0.189092D+01 xx 0.101458D+03 0.150345D+02 0.167281D+02 yx -0.139938D+01 -0.207367D+00 -0.230727D+00 yy 0.104652D+03 0.155079D+02 0.172548D+02 zx -0.696818D+00 -0.103258D+00 -0.114890D+00 zy -0.498195D+01 -0.738249D+00 -0.821413D+00 zz 0.965678D+02 0.143099D+02 0.159219D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\19-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H14O (R)-2-ethoxybutane\\0,1\C,0.6554062438,0.53777998 46,-0.1551625676\C,0.240774386,0.1547285238,1.2648949864\C,1.431258655 5,0.1180797798,2.2295709021\C,1.0470474464,-0.1852622425,3.6775432079\ H,1.9247800052,-0.1614115558,4.3275034204\H,0.33170267,0.5503782465,4. 0561094929\H,0.5873554726,-1.1710899821,3.7699729584\H,2.1736609424,-0 .6049396906,1.8766217809\H,1.9188545718,1.0967064774,2.1762265924\H,-0 .4628105167,0.9094843061,1.6295530405\O,-0.5517843506,-1.0480832277,1. 2991534249\C,0.0806358054,-2.2553333495,0.8765726357\C,-0.9370674149,- 3.3767401001,0.9681969831\H,-1.2935848627,-3.4955877119,1.9936741324\H ,-1.7963409628,-3.1748879826,0.3249926112\H,-0.4854439278,-4.319631476 6,0.6512007616\H,0.4422122752,-2.1589001567,-0.1530957533\H,0.94476970 51,-2.4795727684,1.5122775323\H,-0.2053887816,0.5128185381,-0.82671168 94\H,1.0602361261,1.5523555753,-0.1593687953\H,1.4259407051,-0.1261776 632,-0.5531861397\\Version=ES64L-G16RevC.01\State=1-A\HF=-312.3938532\ RMSD=1.525e-09\RMSF=3.884e-06\ZeroPoint=0.1919249\Thermal=0.2013757\ET ot=-312.1924775\HTot=-312.1915333\GTot=-312.2362003\Dipole=0.6915762,0 .0392106,-0.2080031\DipoleDeriv=0.0733077,-0.0915896,-0.0023472,-0.071 9206,0.0075158,0.0455784,0.0631564,0.1186276,-0.1372086,0.5840281,0.40 8322,0.08631,0.3106206,0.9828884,-0.0161278,0.0504628,-0.0705337,0.563 2285,0.0015938,-0.0963804,-0.0783914,-0.0257413,0.0994154,0.036691,-0. 0977277,0.0055847,0.051959,0.1148881,-0.0131431,-0.0274374,-0.014905,0 .1329533,0.0288172,0.0071918,0.0447088,0.0149214,-0.1046606,-0.0046538 ,-0.1528246,-0.0073852,0.0861023,0.0036342,-0.1163541,0.0055039,-0.098 7647,-0.0447179,0.1226061,0.1030213,0.133244,-0.0566209,-0.0785313,0.0 484032,-0.0257696,-0.0010363,0.0404694,-0.0961455,0.0485827,-0.0956924 ,-0.142791,0.0577741,0.0229189,0.0058817,0.0473469,-0.0503096,0.115766 2,0.0569953,0.1529213,-0.0310081,-0.050284,0.0690864,-0.0599612,-0.049 6265,0.0182986,-0.1145216,0.010817,-0.1401631,-0.1600356,0.0364435,0.0 024146,0.0183683,0.0137345,-0.0952332,0.0963545,0.0546223,0.0663916,-0 .1385915,-0.0529701,0.0671993,-0.0725495,-0.0234002,-0.7331801,-0.1177 512,-0.0036337,-0.2059075,-1.5687496,-0.1160556,-0.0334947,-0.1491157, -0.6877207,0.3883267,-0.2737937,-0.0163217,-0.0823311,0.981106,0.12725 08,0.0191454,0.1893731,0.5235979,0.0984148,-0.089741,-0.0017463,-0.076 8772,-0.0311386,-0.0109816,-0.0004963,-0.0075963,0.1400397,0.0270913,- 0.0585008,0.058396,-0.0244458,0.061552,0.0030847,0.0988567,0.0529614,- 0.1542385,-0.1060055,-0.0267338,-0.1111199,0.043585,0.0496932,0.050151 5,-0.1295856,0.0301761,-0.0119665,0.011333,0.0887724,0.0416416,0.04592 31,-0.1391287,-0.0600789,0.0336343,-0.071507,0.0712671,0.0000229,0.039 0129,0.0881404,-0.0371934,-0.0271335,0.0474236,0.1060336,-0.0313064,-0 .2015127,-0.1516566,0.0968345,-0.103027,0.0046539,-0.0328058,0.0005801 ,-0.1509766,0.0293593,-0.0512164,-0.0879051,0.002601,-0.1414101,-0.009 3409,0.0953979,-0.0040145,-0.0978615,0.0144506,-0.0891583,0.0548734,-0 .1010097,0.0109966,-0.1000058,-0.1532703,0.0221257,-0.0007325,-0.01123 25,0.068843,-0.0389792,0.1136947,0.0787362,0.1345699,-0.0153506,-0.070 5109,0.0387257,-0.0154237,0.0109114\Polar=96.1892263,4.7831193,105.052 908,1.0427921,0.1219727,101.4355543\Quadrupole=-1.9236648,2.3830193,-0 .4593545,-0.0633988,0.1648758,0.538386\PG=C01 [X(C6H14O1)]\NImag=0\\0. 56332745,-0.00569844,0.55462629,0.02995716,0.03204147,0.47555664,-0.08 526824,0.00266019,0.02458729,0.50799374,0.00148583,-0.07799456,0.01444 839,-0.09553915,0.49154222,0.02254379,0.01027213,-0.17007373,-0.038193 26,0.03710996,0.48040298,0.00852748,0.00305693,0.00257595,-0.13260025, 0.01237613,-0.04015371,0.50931665,0.00720566,0.00188146,0.00362028,0.0 1684089,-0.07874161,0.00702259,-0.00787054,0.58257197,-0.02544385,0.00 456499,-0.02645891,-0.04098965,0.00636983,-0.11352546,-0.03484072,0.01 096626,0.45945281,-0.00501380,-0.00043608,-0.00295790,0.01003149,0.007 07457,-0.02554884,-0.08860745,-0.00602399,0.02836460,0.55639612,0.0000 5008,0.00036168,-0.00016469,0.00153967,-0.00061735,0.00080893,-0.00598 684,-0.08311296,0.01929296,-0.00312503,0.55598499,-0.00263460,-0.00064 573,-0.00085842,0.00007810,0.00334729,-0.02652354,0.02847122,0.0205289 8,-0.17142345,0.02679425,0.01666506,0.47009593,0.00027126,-0.00016333, 0.00024142,-0.00013304,-0.00071993,0.00175549,0.00863568,0.00027802,0. 00729927,-0.21767817,-0.00506240,-0.12392959,0.23479098,0.00032364,0.0 0025976,0.00027480,-0.00129847,-0.00049511,0.00167388,0.00621959,-0.00 117962,0.00428306,-0.00536741,-0.04701496,-0.00424982,0.00622080,0.045 91985,-0.00197019,-0.00024254,-0.00082149,0.00499376,0.00170735,-0.004 55705,-0.02679987,-0.00071303,-0.01884547,-0.12214837,-0.00408319,-0.1 3426898,0.13447721,0.00307443,0.14826365,0.00026353,-0.00013771,-0.000 10120,0.00036849,-0.00071969,-0.00094232,-0.00646716,0.00547412,0.0034 7924,-0.15548928,0.11315281,0.05528881,-0.01663577,0.01775908,0.008891 41,0.16683150,-0.00029328,0.00006905,-0.00000764,0.00008571,0.00054248 ,-0.00003545,-0.00533472,0.00509987,0.00237165,0.11353318,-0.16592753, -0.05840028,-0.00115266,0.00076414,0.00147051,-0.12574501,0.17704266,- 0.00003320,0.00029917,0.00008899,0.00135901,-0.00124450,0.00170323,0.0 2139462,-0.02241145,-0.01231035,0.05443774,-0.05737419,-0.07460236,-0. 01144495,0.01386408,0.00670922,-0.06343975,0.06309127,0.08286558,0.000 10983,-0.00009991,0.00003050,-0.00042600,0.00011396,-0.00039872,-0.004 04777,-0.00768313,0.00131252,-0.09251872,-0.09831563,0.00826200,-0.010 61022,-0.02377867,0.00231234,0.00996146,0.01968037,-0.00202018,0.09698 557,0.00018798,0.00003667,0.00013996,-0.00129712,-0.00089048,-0.000210 13,-0.00179169,-0.00512365,0.00154499,-0.09782930,-0.26068178,0.017049 41,0.00001013,0.00056598,-0.00095052,-0.00902175,-0.01938574,0.0011441 7,0.10975101,0.28261699,0.00000837,-0.00015898,0.00002324,0.00071409,0 .00122930,0.00122192,0.01371731,0.03035227,-0.00237474,0.00741120,0.01 519838,-0.04751070,-0.00662060,-0.01762182,0.00105718,-0.00518135,-0.0 0912482,-0.00000932,-0.01064384,-0.01892719,0.05265479,0.00056079,-0.0 0069744,0.00136459,-0.02002727,0.02102408,0.00778295,-0.16014452,0.111 45547,0.05283985,-0.00541030,0.00507557,0.00313737,0.00060065,-0.00032 459,0.00013232,0.00058871,-0.00035223,0.00144056,0.00000027,-0.0000257 5,-0.00020826,0.17448480,0.00002713,0.00003249,-0.00000896,0.00031133, -0.00152989,-0.00001029,0.11260061,-0.15968895,-0.05300932,-0.00554889 ,0.00539398,0.00263304,0.00001796,0.00018859,-0.00073044,-0.00088644,0 .00099407,0.00167895,-0.00005043,0.00070770,-0.00060098,-0.12474091,0. 17375615,-0.00043298,0.00049505,0.00161631,-0.01382066,0.01633735,0.00 583395,0.05268523,-0.05289319,-0.07298853,0.02152503,-0.02179396,-0.01 234030,-0.00075913,-0.00022830,0.00113539,0.00175999,0.00169653,-0.005 91640,-0.00033650,0.00036268,0.00153866,-0.05768791,0.05807053,0.08319 493,0.00091551,-0.00020859,0.00062770,-0.01080242,-0.02442773,0.001726 63,-0.09563317,-0.09784033,0.00347472,-0.00393906,-0.00723395,0.001043 46,0.00052890,0.00049040,0.00000868,-0.00000719,-0.00009411,-0.0003833 6,0.00042898,-0.00026457,0.00141306,0.01016326,0.01953206,-0.00096686, 0.10340609,0.00017084,-0.00022463,0.00058928,0.00106287,-0.00158342,0. 00055867,-0.09975846,-0.25065418,0.00745187,-0.00227245,-0.00509836,0. 00099917,0.00041121,0.00023384,0.00030817,-0.00016106,0.00082738,0.000 28232,-0.00011671,0.00129083,0.00128943,-0.00891709,-0.02015614,0.0001 1098,0.10984127,0.27211432,0.00020453,-0.00000441,-0.00012088,-0.00600 980,-0.01828392,0.00043507,0.00362606,0.00831630,-0.04642301,0.0148057 3,0.03045163,-0.00390289,-0.00063666,-0.00036643,0.00151061,-0.0002215 7,-0.00066811,0.00145496,0.00183756,0.00119453,-0.00618206,-0.00469157 ,-0.00885047,-0.00019145,-0.00361874,-0.01133990,0.05539410,-0.0054582 4,0.00517016,0.00380637,-0.15763709,0.11830625,0.05586793,-0.02029268, 0.01840522,0.00644967,0.00106963,-0.00033001,0.00121371,0.00019965,-0. 00036632,0.00004237,0.00047427,-0.00014549,-0.00081586,0.00003039,0.00 003388,-0.00010340,-0.00346753,-0.00005871,-0.00345727,0.00065725,-0.0 0043658,0.00031931,0.17241008,-0.00487025,0.00622952,0.00311612,0.1096 6237,-0.15519213,-0.05439900,0.00317317,-0.00025333,-0.00057538,-0.000 30855,0.00009888,-0.00017470,-0.00014225,0.00011859,0.00013762,-0.0000 3101,-0.00006630,0.00044779,-0.00001992,0.00001119,-0.00002620,-0.0000 9155,0.00132267,0.00004655,0.00030145,0.00059481,0.00033746,-0.1141854 5,0.18850808,0.02266329,-0.01960438,-0.01400852,0.05408218,-0.05685221 ,-0.07796538,-0.01551757,0.01411488,0.00509054,-0.00038025,0.00078113, 0.00166632,0.00014323,-0.00020430,0.00019887,0.00031545,-0.00037725,-0 .00010728,0.00000293,0.00004740,-0.00008939,-0.00352342,0.00052054,-0. 00218736,0.00089327,-0.00022806,0.00066924,-0.05785093,0.06057095,0.08 664815,-0.00902355,-0.01995881,0.00274605,-0.11931968,-0.02408065,0.01 494960,-0.01951339,-0.03510564,-0.00104214,0.00101840,0.00045136,0.001 58600,0.00007931,0.00014100,-0.00002601,0.00014411,-0.00023936,-0.0003 5507,0.00001647,0.00020302,-0.00049506,0.00171606,0.00063342,0.0015329 6,-0.00561349,0.00007736,-0.00488845,0.01114901,0.01135430,-0.00088859 ,0.27068814,-0.01649699,-0.02376956,0.00545211,-0.04907429,-0.13430933 ,0.00295690,-0.01310426,-0.01285228,-0.00325578,-0.00046071,0.00012206 ,0.00179232,0.00013628,0.00044282,-0.00046214,0.00033157,-0.00012709,- 0.00004741,0.00040740,0.00037643,-0.00077234,-0.00082207,0.00092062,-0 .00028021,-0.00239882,0.00087560,-0.00201138,-0.02121819,-0.04097364,- 0.00117372,0.01042879,0.42918586,0.01708784,0.03054521,0.00200997,0.01 087873,-0.00496255,-0.06419254,-0.01021879,-0.01841501,0.00232942,-0.0 0060826,0.00064903,0.00011227,-0.00063527,-0.00077730,0.00017827,0.000 25277,-0.00021339,-0.00015851,-0.00045291,-0.00142798,0.00027840,0.000 23225,0.00046656,0.00048185,-0.00436313,-0.00035777,-0.00236504,-0.006 80594,-0.01148174,0.00200551,-0.05376668,0.05568772,0.12820131,-0.0003 9802,-0.00277961,-0.00085418,0.01527254,-0.00941724,-0.00844681,0.0011 5989,-0.00453179,-0.00006470,-0.00078919,0.00000382,0.00010774,-0.0000 1887,0.00008084,-0.00018456,0.00008094,0.00011812,0.00014776,0.0002934 9,-0.00008842,-0.00030965,-0.00068193,-0.00007939,0.00033184,-0.001278 47,0.00007463,-0.00080563,-0.00090119,-0.00535816,-0.00057441,-0.12505 678,0.05507145,0.03067736,0.54318189,0.00049701,0.00257164,0.00147581, 0.00659515,-0.04315732,-0.00908694,-0.00123586,0.00380404,-0.00041438, 0.00082834,-0.00033250,-0.00013291,0.00019935,0.00017633,0.00040436,-0 .00009971,0.00010008,-0.00002625,-0.00019957,0.00041081,-0.00032969,0. 00047971,-0.00127968,-0.00101610,0.00221380,0.00048589,0.00127049,-0.0 0278218,-0.00004760,0.00086661,0.03092674,-0.14403690,-0.02522546,0.02 173580,0.43276007,-0.00110631,0.00403447,0.00221741,-0.00558672,-0.004 00533,-0.00470271,0.00139236,-0.00070031,-0.00030860,0.00028361,-0.000 29662,-0.00047231,0.00009506,0.00013698,0.00026592,-0.00015085,0.00015 909,0.00014444,-0.00008690,-0.00008103,-0.00069576,-0.00039127,-0.0000 4509,0.00048074,0.00023387,0.00062470,0.00038662,-0.00010983,0.0015918 9,0.00085513,0.02614445,-0.03285716,-0.07543171,0.01626605,-0.03643897 ,0.57552980,0.00006749,0.00026734,0.00024387,-0.00265506,0.00214485,0. 00120067,-0.00041383,0.00031167,-0.00006874,0.00010322,-0.00003782,-0. 00000964,0.00000816,-0.00000833,0.00006721,0.00000115,0.00001001,-0.00 004006,-0.00004852,-0.00000986,-0.00001424,0.00039894,-0.00027411,-0.0 0006609,0.00030962,-0.00015194,0.00003744,0.00045023,0.00115143,0.0001 0881,0.01424125,0.01620226,-0.00060395,-0.14421143,-0.06818326,0.00592 548,0.52755106,0.00012919,-0.00025592,-0.00037506,0.00391997,-0.001347 14,-0.00157126,0.00053834,-0.00036844,0.00012671,-0.00017592,-0.000011 26,0.00001610,0.00000586,0.00002768,-0.00004905,0.00000561,0.00002621, 0.00004694,0.00006871,0.00002813,-0.00006414,-0.00038538,0.00020257,0. 00006556,-0.00033444,0.00009711,-0.00008547,-0.00061864,-0.00128846,-0 .00006262,-0.02043705,-0.04482472,-0.00275641,-0.05650287,-0.12691558, 0.00827258,-0.04768986,0.51778590,0.00044005,0.00008349,-0.00012952,0. 00139396,-0.00079510,-0.00119324,-0.00017785,-0.00030922,0.00020572,0. 00001166,-0.00001836,0.00012787,-0.00001011,0.00000097,-0.00004684,0.0 0002213,-0.00002618,-0.00002330,-0.00003546,0.00001261,0.00004831,0.00 023353,-0.00001051,-0.00009970,-0.00001774,-0.00014316,-0.00010746,-0. 00021430,-0.00060551,0.00007320,-0.00757062,-0.01386987,0.00214800,0.0 0809007,0.01177790,-0.08166974,0.00242081,0.00510118,0.56559007,-0.000 18573,-0.00000021,0.00006427,0.00007440,0.00026558,-0.00008390,-0.0000 3989,-0.00000355,0.00001617,-0.00003046,-0.00004730,0.00001702,-0.0000 0185,0.00000581,-0.00001262,0.00000821,0.00001106,-0.00000720,0.000003 16,0.00000085,-0.00001360,0.00002967,-0.00000561,0.00000773,-0.0000034 6,-0.00001490,-0.00002334,-0.00002085,-0.00005315,-0.00001931,0.001413 94,0.00149151,-0.00106169,-0.00947948,-0.00207109,0.02408507,-0.073405 22,-0.00853778,0.07558313,0.07836724,-0.00010585,-0.00005644,0.0000207 4,-0.00010674,0.00009740,0.00002290,-0.00003193,0.00005747,-0.00000131 ,-0.00000413,-0.00003753,0.00000834,0.00000506,0.00000973,-0.00000202, 0.00000304,0.00000065,-0.00000695,-0.00001041,0.00000931,-0.00001139,0 .00004215,-0.00000813,0.00001176,0.00001978,-0.00001006,-0.00000323,0. 00001919,0.00001316,-0.00002280,0.00066155,0.00280038,0.00011741,-0.00 881108,-0.00444084,0.02503762,-0.00730870,-0.04886437,0.02344845,0.012 17492,0.05017109,0.00002610,-0.00013239,-0.00002354,-0.00025051,-0.000 08001,0.00026529,0.00003658,0.00002755,-0.00002730,-0.00001562,0.00001 415,-0.00001900,0.00000033,-0.00000347,0.00001348,-0.00000129,0.000009 44,0.00000743,0.00000475,-0.00001032,-0.00000321,-0.00003525,-0.000005 93,0.00000550,0.00001197,0.00001961,0.00001934,0.00003462,0.00009428,0 .00000699,-0.00061731,0.00051205,0.00070131,0.00096570,-0.00015233,-0. 00175517,0.07735501,0.02525002,-0.27889419,-0.08634059,-0.02751446,0.3 0164495,-0.00008217,-0.00004103,-0.00001060,0.00028420,0.00021527,0.00 014481,-0.00016561,0.00014245,0.00005638,0.00000731,-0.00000167,0.0000 3914,-0.00001406,-0.00001478,-0.00002217,0.00001122,-0.00002082,-0.000 02550,-0.00002043,-0.00000051,0.00005808,0.00016110,-0.00005781,-0.000 06117,0.00007396,-0.00007554,-0.00001464,-0.00002485,-0.00009951,0.000 00130,0.00204298,0.00084408,0.00055076,-0.02077411,0.00514731,-0.01405 506,-0.20440966,0.03861235,-0.11958766,0.00934302,-0.00233855,0.005845 76,0.22446180,-0.00000436,0.00004375,0.00002030,-0.00020230,0.00004903 ,0.00008484,-0.00011017,-0.00002294,0.00001314,0.00001945,-0.00001188, 0.00002573,-0.00000577,-0.00000841,-0.00000341,0.00000303,-0.00001187, -0.00001928,-0.00001736,0.00000650,0.00003777,0.00017178,-0.00004727,- 0.00001263,0.00007367,-0.00007839,-0.00003224,0.00003774,0.00003867,0. 00001378,0.00064764,0.00275466,0.00049448,-0.02143465,0.00357301,-0.01 628023,0.04106112,-0.05644360,0.03125954,0.00188665,-0.00147747,0.0012 3799,-0.04082141,0.05853598,-0.00002137,-0.00000561,-0.00000699,0.0001 6886,-0.00010107,0.00003948,0.00003325,0.00005745,0.00001815,0.0000076 6,0.00002595,-0.00000911,-0.00000106,-0.00000137,-0.00000106,-0.000000 12,-0.00000640,-0.00000157,0.00000052,0.,0.00000919,-0.00000552,0.0000 1210,-0.00000063,0.00000861,0.00001495,0.00001995,-0.00001113,-0.00003 696,-0.00000903,-0.00005024,-0.00025110,-0.00012781,0.00262587,-0.0011 0874,0.00149815,-0.12066956,0.03060500,-0.14026523,-0.02378210,0.00611 577,-0.01686464,0.13275934,-0.03423458,0.14742071,-0.00000605,-0.00006 245,-0.00007328,0.00123195,-0.00075463,-0.00034128,0.00009205,-0.00001 062,0.00003770,-0.00003323,0.00000833,0.00000935,-0.00000357,-0.000000 04,-0.00002182,0.00000446,-0.00000524,0.00000471,0.00000625,-0.0000006 5,0.00000610,-0.00005624,0.00005183,-0.00000318,-0.00005253,0.00001135 ,-0.00001034,-0.00021429,-0.00044488,-0.00001297,-0.00318434,-0.005127 49,0.00020181,0.01094771,-0.01730468,-0.00733501,-0.09327339,0.0947432 0,0.03253495,-0.00484353,0.00803558,0.00205389,-0.00983863,0.02078852, 0.00843784,0.09787063,-0.00009254,-0.00020161,-0.00010386,0.00155018,0 .00070382,-0.00058096,-0.00000245,-0.00028669,0.00008671,-0.00005682,0 .00001931,0.00004227,-0.00001626,-0.00000511,-0.00004986,0.00001320,-0 .00001079,-0.00000348,0.00001477,-0.00000331,0.00002960,-0.00001488,0. 00007301,0.00000225,-0.00013186,-0.00001965,-0.00008302,-0.00020394,-0 .00051035,-0.00003386,-0.00521490,-0.00610678,0.00037673,0.01406889,-0 .01709405,-0.00709291,0.09177800,-0.23950651,-0.06488718,-0.00193933,0 .00413304,0.00043813,0.00206777,-0.00452892,-0.00088636,-0.10166278,0. 26182105,-0.00008594,-0.00016488,-0.00001870,0.00014020,0.00021885,0.0 0069946,0.00004386,0.00010421,-0.00000477,-0.00000577,0.00001432,-0.00 000846,-0.00000510,-0.00000882,-0.00000444,0.00000003,0.00000033,-0.00 000118,0.00000765,-0.00000638,0.00001572,-0.00000330,0.00000021,-0.000 00153,0.00002317,0.00000109,0.00001457,0.00002849,0.00003462,0.0000032 8,0.00014592,0.00027696,0.00064872,-0.00129738,0.00237740,-0.00148717, 0.03196111,-0.06577797,-0.06784552,0.01191530,-0.02645090,-0.00760011, -0.00693567,0.01735831,0.00607202,-0.03551977,0.07229201,0.06931995,0. 00030369,-0.00009249,0.00009914,-0.00070292,-0.00221373,-0.00061809,0. 00003719,0.00032522,-0.00011940,0.00015428,0.00001790,-0.00003150,0.00 001657,-0.00000662,0.00002417,-0.00005250,-0.00006217,-0.00000902,-0.0 0006631,0.00004227,0.00011930,0.00003935,0.00007298,-0.00001315,0.0001 3269,0.00001011,0.00009247,0.00004066,0.00017878,0.00000636,-0.0073032 7,0.00844803,0.01911471,-0.07390670,-0.00929712,0.06480289,-0.00748052 ,-0.00473524,0.02164662,-0.00225869,-0.00343624,0.00055536,0.00089431, 0.00119866,0.00012856,0.00076531,0.00016484,-0.00034560,0.08078633,-0. 00085596,-0.00051671,0.00090691,0.00190596,0.00368206,-0.00181590,-0.0 0011220,-0.00055425,0.00005494,-0.00001199,0.00002105,0.00007335,-0.00 003706,-0.00002012,-0.00000009,0.00001469,0.00001736,0.00002546,0.0000 4308,-0.00002412,0.00002262,-0.00006410,0.00004322,-0.00002752,-0.0002 0239,-0.00001290,-0.00010191,-0.00017510,-0.00012554,0.00026278,0.0171 6505,-0.01013143,-0.03445902,-0.01094423,-0.05189257,0.03263237,-0.008 29722,-0.00313591,0.02429109,-0.00408094,-0.00325733,-0.00000969,0.000 58792,0.00104400,-0.00080053,0.00075878,0.00066242,-0.00026324,0.00728 133,0.06415124,0.00069374,0.00005232,-0.00015447,0.00222782,0.00287135 ,-0.00008161,-0.00009787,-0.00031114,0.00001745,0.00000859,0.00012043, 0.00012064,-0.00004388,-0.00004701,-0.00004608,-0.00000173,-0.00004779 ,0.00000802,-0.00000238,-0.00000940,0.00019483,-0.00004469,0.00007406, -0.00012165,-0.00013866,-0.00006775,-0.00008052,-0.00016065,-0.0003771 7,0.00005633,0.00840471,-0.01368087,-0.00733785,0.06701518,0.03037547, -0.26820372,-0.00030558,0.00109695,-0.00022828,-0.00022797,-0.00001324 ,0.00151094,0.00041800,-0.00007899,0.00082462,0.00025781,0.00073320,0. 00013082,-0.08156704,-0.02624128,0.29147563,0.00023054,0.00035403,0.00 015894,-0.00131345,-0.00314956,0.00035119,-0.00025115,0.00005078,-0.00 031192,0.00016890,0.00005617,0.00005658,-0.00004249,-0.00008117,0.0000 2373,-0.00002110,-0.00006436,-0.00001786,-0.00010595,0.00003723,0.0002 4533,0.00017070,-0.00138610,-0.00059903,0.00047533,-0.00005029,0.00022 540,0.00012445,0.00034435,0.00006232,-0.01482845,0.01734875,-0.0032856 7,-0.19266754,0.03055651,-0.11229719,-0.01747548,0.00176800,-0.0140656 5,0.00083008,0.00098971,0.00040467,-0.00200495,-0.00333101,0.00034108, 0.00066309,-0.00024875,-0.00007767,0.00854371,-0.00250610,0.00476914,0 .21740924,-0.00029310,-0.00055240,-0.00014532,0.00338382,0.00352586,0. 00130258,-0.00081976,-0.00049297,-0.00048679,-0.00021551,-0.00005514,- 0.00011842,0.00003123,0.00004197,0.00000691,0.00002783,0.00011995,0.00 012757,0.00014285,-0.00000932,-0.00028424,-0.00128479,-0.00110633,-0.0 0054481,-0.00011024,0.00035652,0.00014313,-0.00035650,-0.00017317,-0.0 0016998,0.03140178,-0.02166985,0.01111389,0.02917586,-0.05442963,0.025 88572,-0.02082569,0.00472117,-0.01562146,0.00101090,0.00092631,0.00030 040,-0.00411833,-0.00340983,0.00060625,0.00095042,0.00083403,0.0000137 9,0.00283392,0.00157453,0.00438470,-0.04079302,0.06979059,0.00003475,- 0.00005896,-0.00014292,-0.00043655,-0.00009457,0.00057964,-0.00108445, -0.00015258,0.00012785,-0.00000013,-0.00029253,0.00012425,0.00000419,0 .00001632,-0.00000844,0.00005857,0.00013671,-0.00001126,0.00011823,0.0 0002802,-0.00025496,0.00020504,-0.00083647,-0.00024968,0.00029052,-0.0 0006874,-0.00001425,0.00003114,0.00016332,0.00000529,0.01172257,-0.002 43415,0.01166262,-0.11485533,0.02679264,-0.14550755,0.00283176,-0.0003 0094,0.00181820,0.00000011,-0.00060624,0.00099533,0.00083377,0.0001496 0,0.00139201,-0.00034063,-0.00044150,0.00004817,-0.02357658,0.00470989 ,-0.01883519,0.12419459,-0.02669719,0.14829480,-0.21269394,-0.00425358 ,-0.12644568,0.00723870,-0.00034814,0.00672966,0.00024449,-0.00078329, 0.00094724,0.00033521,-0.00009944,0.00045312,-0.00000082,0.00000993,0. 00011650,0.00001426,0.00001311,-0.00007780,0.00001871,0.00002467,-0.00 007730,0.00018515,-0.00013976,0.00020361,-0.00001213,0.00007243,0.0001 5908,0.00073958,0.00007314,-0.00077304,0.00127224,0.00123329,-0.000275 63,0.00015863,-0.00008949,-0.00011182,-0.00002566,-0.00000113,0.000006 39,-0.00000317,-0.00000292,-0.00000395,0.00001759,0.00000598,0.0000019 2,0.00000699,0.00001722,0.00000536,-0.00011671,0.00006120,0.00005625,- 0.00004413,0.00002183,0.00008111,0.22831500,-0.00458661,-0.04636019,-0 .00529836,0.00666458,-0.00210727,0.00596108,-0.00107816,-0.00021314,0. 00150109,0.00043087,0.00049952,0.00030624,-0.00003313,-0.00001708,0.00 019508,-0.00002010,-0.00000509,0.00007348,0.00001731,-0.00000271,-0.00 010230,-0.00035769,0.00013274,-0.00019505,0.00032746,0.00033451,0.0000 3089,-0.00037601,0.00007981,-0.00038582,0.00082261,0.00114489,-0.00056 436,0.00013944,-0.00017704,0.00004822,-0.00002594,0.00000670,-0.000045 76,0.00002081,0.00001601,0.00000053,-0.00000465,-0.00000758,0.00000462 ,0.00000146,0.00001548,0.00000335,0.00008625,-0.00012245,-0.00003057,- 0.00002335,0.00008313,-0.00006770,0.00574075,0.04540000,-0.12408374,-0 .00403509,-0.14185570,-0.02678489,-0.00161676,-0.01975021,0.00417279,0 .00180756,-0.00505292,-0.00204258,0.00004907,-0.00050435,0.00011890,0. 00016499,-0.00078474,0.00008543,-0.00009560,0.00001486,0.00006586,0.00 012169,-0.00005049,-0.00006857,0.00019123,0.00011419,0.00029724,-0.000 16930,0.00032137,0.00017943,-0.00046838,0.00115277,0.00011543,-0.00147 691,0.00343648,-0.00008755,0.00047729,0.00010789,-0.00002859,0.0000455 8,0.00002549,0.00000122,-0.00000391,-0.00000533,0.00001766,0.00001005, 0.00000304,0.00001174,0.00001690,-0.00000604,-0.00009304,0.00020776,-0 .00021905,0.00004911,-0.00011278,-0.00001392,0.13775827,0.00405726,0.1 5559135,-0.08035562,-0.08930470,-0.00011630,-0.00478802,-0.00749722,-0 .00173031,-0.00018640,-0.00002469,-0.00047905,0.00004719,0.00010562,0. 00012998,0.00000752,0.00001643,0.00002242,-0.00002296,0.00000170,0.000 01413,0.00000564,0.00004977,-0.00006209,0.00006135,0.00003234,-0.00004 183,0.00024956,0.00029484,-0.00038545,0.00007112,0.00015300,-0.0003455 6,-0.00027605,-0.00247199,0.00313312,-0.00059320,0.00134938,0.00091294 ,0.00015259,-0.00018282,-0.00023930,0.00005654,0.00006863,-0.00000241, 0.00000641,0.00001833,0.00000515,-0.00004696,-0.00006919,-0.00001045,0 .00003296,0.00004885,-0.00052415,0.00010858,-0.00013662,-0.00003597,-0 .00873769,-0.02346975,0.00098180,0.08471131,-0.08947467,-0.27215818,0. 00024459,-0.00180134,-0.00795681,-0.00253421,-0.00038289,-0.00022755,- 0.00056202,0.00019442,0.00032610,0.00022330,-0.00000324,-0.00000755,0. 00006353,-0.00000624,-0.00001656,0.00001236,0.00003880,0.00005810,-0.0 0014063,-0.00009286,0.00003540,0.00002968,0.00038677,0.00064496,0.0001 4208,-0.00017040,0.00079129,0.00026431,-0.00051668,-0.00064935,0.00195 569,-0.00054091,0.00121607,-0.00001990,0.00000393,-0.00004051,0.000195 65,-0.00006840,-0.00006688,-0.00000611,-0.00003242,-0.00000046,-0.0000 1197,-0.00000921,-0.00004359,-0.00002490,0.00010379,0.00029199,0.00014 455,0.00009071,-0.00008829,0.00003121,0.00001449,0.00063531,-0.0006265 8,0.09934812,0.29507035,-0.00132137,-0.00198039,-0.04668761,0.00957529 ,0.02752078,0.00307369,-0.00045105,-0.00021778,0.00057058,0.00017107,- 0.00028531,0.00017039,0.00000394,-0.00003201,0.00006842,0.00000623,0.0 0001250,-0.00003201,0.00001478,-0.00002181,0.00012370,0.00002544,0.000 00831,-0.00005111,-0.00047984,0.00012963,-0.00077417,0.00005696,-0.000 53887,0.00140738,0.00329360,0.00509211,-0.00600639,0.00115629,-0.00192 979,-0.00139690,-0.00018621,0.00026017,0.00022352,-0.00006199,-0.00005 286,0.00002774,0.00001300,-0.00001560,-0.00000197,0.00006170,0.0001092 9,0.00004214,-0.00027794,-0.00010942,0.00060400,-0.00016690,0.00017983 ,0.00009047,-0.00579799,-0.01869451,-0.00002895,-0.00069742,0.00065444 ,0.04926752,-0.17609221,0.11242572,0.06405590,-0.00682208,0.00586116,0 .00340450,0.00034983,-0.00061192,-0.00091719,0.00017792,-0.00022124,-0 .00008253,0.00000019,-0.00002112,0.00007348,-0.00005636,0.00005617,-0. 00012871,-0.00001628,-0.00001117,0.00003656,0.00062697,-0.00005149,0.0 0019937,0.00000077,-0.00007189,-0.00000140,0.00060039,-0.00078733,0.00 160692,0.00033708,-0.00076859,-0.00005142,-0.00033816,0.00073387,0.001 08920,0.00011505,-0.00019008,-0.00046463,0.00014607,0.00013695,-0.0000 2781,0.00003054,0.00001446,0.00002243,-0.00003569,-0.00002118,0.000015 55,0.00014056,-0.00057956,-0.00073664,0.00003008,-0.00002685,-0.000076 72,-0.01691230,0.01572385,0.00933408,0.00949613,-0.00708177,-0.0049375 7,0.18822148,0.11269471,-0.14402213,-0.05624685,-0.00686327,0.00577953 ,0.00246970,-0.00034483,0.00035773,-0.00032325,-0.00024407,0.00007367, 0.00001124,0.00002012,-0.00000132,-0.00008166,0.00004374,-0.00005296,0 .00003994,0.00001349,0.00000247,0.00000535,-0.00007743,0.00001318,-0.0 0023718,0.00006037,-0.00001804,-0.00005602,-0.00054892,0.00082384,0.00 167260,0.00063847,0.00082760,-0.00076573,0.00001951,-0.00129424,-0.000 60606,-0.00011788,0.00010694,0.00016142,-0.00004581,-0.00001548,0.0000 1056,0.00000988,0.00000302,0.00000258,0.00003321,0.00005520,0.00000163 ,-0.00092049,-0.00169454,0.00105217,0.00003748,0.00001287,0.00002385,- 0.00157026,0.00066445,0.00145591,0.02166997,-0.01781385,-0.01008869,-0 .12450797,0.15619207,0.06347394,-0.05535495,-0.08015116,0.02187275,-0. 02312443,-0.01168923,0.00119263,-0.00079462,0.00193100,-0.00011344,0.0 0023780,0.00002621,-0.00005270,0.00005114,-0.00001642,-0.00011989,0.00 005487,0.00017681,0.00000725,-0.00000069,0.00000469,-0.00073413,0.0004 5295,-0.00025317,-0.00008457,-0.00000521,-0.00006411,0.00149934,0.0021 4330,-0.00547203,-0.00094112,0.00080287,0.00142574,0.00009635,0.000043 59,0.00014523,-0.00015951,0.00015612,0.00024263,-0.00005570,-0.0000937 0,-0.00000584,-0.00002556,-0.00002858,-0.00000930,0.00004069,0.0000359 1,-0.00001692,0.00006178,0.00064144,0.00036515,-0.00006020,0.00011618, -0.00010048,-0.01295530,0.01320259,0.00750425,-0.00052924,-0.00003507, -0.00069045,-0.07241338,0.06149848,0.08664739\\-0.00000005,0.00000055, -0.00000343,0.00000880,-0.00001322,0.00000600,-0.00000418,0.00000372,- 0.00000141,0.00000098,0.00000069,0.00000283,-0.00000081,-0.00000012,0. 00000076,0.00000234,-0.00000033,-0.00000170,-0.00000051,0.00000039,-0. 00000013,-0.00000159,0.00000109,-0.00000087,0.00000240,-0.00000043,0.0 0000053,0.00000056,0.00000078,-0.00000125,-0.00001250,0.00000734,-0.00 000256,0.00001168,-0.00000877,0.00000006,-0.00000165,0.00000868,-0.000 00043,-0.00000017,0.00000024,0.00000065,0.00000118,-0.00000160,0.00000 057,0.00000012,-0.00000048,0.00000042,-0.00000316,-0.00000067,0.000001 72,-0.00000398,-0.00000257,-0.00000341,-0.00000009,-0.00000002,0.00000 104,0.00000025,0.00000012,0.00000019,0.00000039,0.00000463,0.00000042\ \\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 43 minutes 57.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 46.4 seconds. File lengths (MBytes): RWF= 172 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 16:38:25 2025.