Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2476089/Gau-62620.inp" -scrdir="/scratch/2476089/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 62632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=aug-cc-pVTZ.chk ---------------------------------------------------------------------- # opt=verytight freq aug-cc-pvtz geom=connectivity int=ultrafine m062x output=wfn ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99/6=100/99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56219 0. -0.00439 O -0.59555 0. -1.06957 H 0.29005 0. -0.65991 O 1.9586 0. 0.16558 C 2.71941 1.1811 -0.08047 H 2.06268 2.02363 0.11694 H 3.5858 1.22302 0.58502 H 3.0575 1.21415 -1.1198 C 2.71941 -1.1811 -0.08047 H 3.58579 -1.22302 0.58502 H 2.06268 -2.02363 0.11694 H 3.0575 -1.21415 -1.1198 C -2.91607 0. -0.69536 H -3.01057 -0.88451 -1.32533 H -3.72386 0. 0.03805 H -3.01057 0.88451 -1.32534 C -1.38389 1.25542 0.84693 H -2.13303 1.3013 1.6399 H -0.39517 1.25857 1.3103 H -1.48088 2.14261 0.22037 C -1.38389 -1.25542 0.84694 H -1.48087 -2.14261 0.22038 H -0.39517 -1.25857 1.3103 H -2.13303 -1.30129 1.6399 Add virtual bond connecting atoms O4 and H3 Dist= 3.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4384 estimate D2E/DX2 ! ! R2 R(1,13) 1.52 estimate D2E/DX2 ! ! R3 R(1,17) 1.5273 estimate D2E/DX2 ! ! R4 R(1,21) 1.5273 estimate D2E/DX2 ! ! R5 R(2,3) 0.9758 estimate D2E/DX2 ! ! R6 R(3,4) 1.8616 estimate D2E/DX2 ! ! R7 R(4,5) 1.4263 estimate D2E/DX2 ! ! R8 R(4,9) 1.4263 estimate D2E/DX2 ! ! R9 R(5,6) 1.0863 estimate D2E/DX2 ! ! R10 R(5,7) 1.0933 estimate D2E/DX2 ! ! R11 R(5,8) 1.0934 estimate D2E/DX2 ! ! R12 R(9,10) 1.0933 estimate D2E/DX2 ! ! R13 R(9,11) 1.0863 estimate D2E/DX2 ! ! R14 R(9,12) 1.0934 estimate D2E/DX2 ! ! R15 R(13,14) 1.09 estimate D2E/DX2 ! ! R16 R(13,15) 1.0911 estimate D2E/DX2 ! ! R17 R(13,16) 1.09 estimate D2E/DX2 ! ! R18 R(17,18) 1.0918 estimate D2E/DX2 ! ! R19 R(17,19) 1.0919 estimate D2E/DX2 ! ! R20 R(17,20) 1.0905 estimate D2E/DX2 ! ! R21 R(21,22) 1.0905 estimate D2E/DX2 ! ! R22 R(21,23) 1.0919 estimate D2E/DX2 ! ! R23 R(21,24) 1.0918 estimate D2E/DX2 ! ! A1 A(2,1,13) 105.1852 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.5314 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.5314 estimate D2E/DX2 ! ! A4 A(13,1,17) 110.939 estimate D2E/DX2 ! ! A5 A(13,1,21) 110.9389 estimate D2E/DX2 ! ! A6 A(17,1,21) 110.5689 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.3987 estimate D2E/DX2 ! ! A8 A(3,4,5) 113.6787 estimate D2E/DX2 ! ! A9 A(3,4,9) 113.6787 estimate D2E/DX2 ! ! A10 A(5,4,9) 111.8038 estimate D2E/DX2 ! ! A11 A(4,5,6) 106.7631 estimate D2E/DX2 ! ! A12 A(4,5,7) 110.4539 estimate D2E/DX2 ! ! A13 A(4,5,8) 110.7273 estimate D2E/DX2 ! ! A14 A(6,5,7) 109.7992 estimate D2E/DX2 ! ! A15 A(6,5,8) 109.6466 estimate D2E/DX2 ! ! A16 A(7,5,8) 109.4147 estimate D2E/DX2 ! ! A17 A(4,9,10) 110.4539 estimate D2E/DX2 ! ! A18 A(4,9,11) 106.7631 estimate D2E/DX2 ! ! A19 A(4,9,12) 110.7274 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.7992 estimate D2E/DX2 ! ! A21 A(10,9,12) 109.4148 estimate D2E/DX2 ! ! A22 A(11,9,12) 109.6465 estimate D2E/DX2 ! ! A23 A(1,13,14) 109.8735 estimate D2E/DX2 ! ! A24 A(1,13,15) 110.7251 estimate D2E/DX2 ! ! A25 A(1,13,16) 109.8734 estimate D2E/DX2 ! ! A26 A(14,13,15) 108.9236 estimate D2E/DX2 ! ! A27 A(14,13,16) 108.4771 estimate D2E/DX2 ! ! A28 A(15,13,16) 108.9235 estimate D2E/DX2 ! ! A29 A(1,17,18) 111.055 estimate D2E/DX2 ! ! A30 A(1,17,19) 110.1589 estimate D2E/DX2 ! ! A31 A(1,17,20) 109.7615 estimate D2E/DX2 ! ! A32 A(18,17,19) 108.2379 estimate D2E/DX2 ! ! A33 A(18,17,20) 108.7894 estimate D2E/DX2 ! ! A34 A(19,17,20) 108.785 estimate D2E/DX2 ! ! A35 A(1,21,22) 109.7615 estimate D2E/DX2 ! ! A36 A(1,21,23) 110.1589 estimate D2E/DX2 ! ! A37 A(1,21,24) 111.055 estimate D2E/DX2 ! ! A38 A(22,21,23) 108.785 estimate D2E/DX2 ! ! A39 A(22,21,24) 108.7894 estimate D2E/DX2 ! ! A40 A(23,21,24) 108.2379 estimate D2E/DX2 ! ! A41 L(2,3,4,17,-1) 178.7169 estimate D2E/DX2 ! ! A42 L(2,3,4,17,-2) 179.1792 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,3) 60.7125 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.7125 estimate D2E/DX2 ! ! D4 D(2,1,13,14) 59.6373 estimate D2E/DX2 ! ! D5 D(2,1,13,15) -180.0 estimate D2E/DX2 ! ! D6 D(2,1,13,16) -59.6374 estimate D2E/DX2 ! ! D7 D(17,1,13,14) 177.9816 estimate D2E/DX2 ! ! D8 D(17,1,13,15) -61.6557 estimate D2E/DX2 ! ! D9 D(17,1,13,16) 58.7069 estimate D2E/DX2 ! ! D10 D(21,1,13,14) -58.707 estimate D2E/DX2 ! ! D11 D(21,1,13,15) 61.6557 estimate D2E/DX2 ! ! D12 D(21,1,13,16) -177.9817 estimate D2E/DX2 ! ! D13 D(2,1,17,18) 177.6646 estimate D2E/DX2 ! ! D14 D(2,1,17,19) -62.4304 estimate D2E/DX2 ! ! D15 D(2,1,17,20) 57.331 estimate D2E/DX2 ! ! D16 D(13,1,17,18) 61.9862 estimate D2E/DX2 ! ! D17 D(13,1,17,19) -178.1089 estimate D2E/DX2 ! ! D18 D(13,1,17,20) -58.3475 estimate D2E/DX2 ! ! D19 D(21,1,17,18) -61.5378 estimate D2E/DX2 ! ! D20 D(21,1,17,19) 58.3672 estimate D2E/DX2 ! ! D21 D(21,1,17,20) 178.1285 estimate D2E/DX2 ! ! D22 D(2,1,21,22) -57.331 estimate D2E/DX2 ! ! D23 D(2,1,21,23) 62.4304 estimate D2E/DX2 ! ! D24 D(2,1,21,24) -177.6646 estimate D2E/DX2 ! ! D25 D(13,1,21,22) 58.3475 estimate D2E/DX2 ! ! D26 D(13,1,21,23) 178.1089 estimate D2E/DX2 ! ! D27 D(13,1,21,24) -61.9861 estimate D2E/DX2 ! ! D28 D(17,1,21,22) -178.1285 estimate D2E/DX2 ! ! D29 D(17,1,21,23) -58.3672 estimate D2E/DX2 ! ! D30 D(17,1,21,24) 61.5378 estimate D2E/DX2 ! ! D31 D(1,2,4,5) -115.0784 estimate D2E/DX2 ! ! D32 D(1,2,4,9) 115.0785 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 48.8433 estimate D2E/DX2 ! ! D34 D(3,4,5,7) 168.1777 estimate D2E/DX2 ! ! D35 D(3,4,5,8) -70.4593 estimate D2E/DX2 ! ! D36 D(9,4,5,6) 179.2152 estimate D2E/DX2 ! ! D37 D(9,4,5,7) -61.4504 estimate D2E/DX2 ! ! D38 D(9,4,5,8) 59.9125 estimate D2E/DX2 ! ! D39 D(3,4,9,10) -168.1777 estimate D2E/DX2 ! ! D40 D(3,4,9,11) -48.8433 estimate D2E/DX2 ! ! D41 D(3,4,9,12) 70.4592 estimate D2E/DX2 ! ! D42 D(5,4,9,10) 61.4505 estimate D2E/DX2 ! ! D43 D(5,4,9,11) -179.2152 estimate D2E/DX2 ! ! D44 D(5,4,9,12) -59.9126 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 119 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562190 0.000000 -0.004389 2 8 0 -0.595549 -0.000001 -1.069575 3 1 0 0.290047 0.000000 -0.659910 4 8 0 1.958598 0.000000 0.165575 5 6 0 2.719412 1.181103 -0.080471 6 1 0 2.062683 2.023626 0.116940 7 1 0 3.585795 1.223019 0.585017 8 1 0 3.057500 1.214145 -1.119802 9 6 0 2.719412 -1.181103 -0.080471 10 1 0 3.585794 -1.223020 0.585017 11 1 0 2.062682 -2.023626 0.116940 12 1 0 3.057499 -1.214146 -1.119802 13 6 0 -2.916067 -0.000002 -0.695359 14 1 0 -3.010566 -0.884513 -1.325334 15 1 0 -3.723856 -0.000001 0.038045 16 1 0 -3.010567 0.884508 -1.325336 17 6 0 -1.383888 1.255418 0.846933 18 1 0 -2.133027 1.301296 1.639895 19 1 0 -0.395173 1.258571 1.310297 20 1 0 -1.480875 2.142612 0.220369 21 6 0 -1.383887 -1.255415 0.846937 22 1 0 -1.480873 -2.142611 0.220376 23 1 0 -0.395172 -1.258566 1.310301 24 1 0 -2.133026 -1.301292 1.639899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438407 0.000000 3 H 1.964813 0.975759 0.000000 4 O 3.524888 2.837122 1.861582 0.000000 5 C 4.442174 3.655448 2.762710 1.426317 0.000000 6 H 4.153250 3.545290 2.800142 2.026885 1.086328 7 H 5.323995 4.660160 3.729286 2.078335 1.093275 8 H 4.905082 3.849862 3.056868 2.081809 1.093437 9 C 4.442174 3.655447 2.762710 1.426317 2.362206 10 H 5.323994 4.660159 3.729285 2.078335 2.640701 11 H 4.153249 3.545288 2.800142 2.026885 3.277278 12 H 4.905081 3.849861 3.056868 2.081809 2.632818 13 C 1.520007 2.350498 3.206310 4.950108 5.790658 14 H 2.150593 2.584585 3.481264 5.262866 6.216840 15 H 2.162082 3.318603 4.074133 5.683885 6.551699 16 H 2.150593 2.584585 3.481264 5.262867 5.871143 17 C 1.527290 2.422923 2.578509 3.634905 4.207454 18 H 2.173222 3.376158 3.585214 4.539646 5.149783 19 H 2.162020 2.699619 2.436235 2.904243 3.411873 20 H 2.155902 2.653026 2.915792 4.052624 4.319423 21 C 1.527290 2.422924 2.578509 3.634904 4.861457 22 H 2.155902 2.653027 2.915792 4.052622 5.364697 23 H 2.162020 2.699620 2.436236 2.904242 4.193670 24 H 2.173223 3.376158 3.585215 4.539645 5.715603 6 7 8 9 10 6 H 0.000000 7 H 1.783238 0.000000 8 H 1.781699 1.784820 0.000000 9 C 3.277278 2.640700 2.632817 0.000000 10 H 3.616583 2.446039 3.020807 1.093274 0.000000 11 H 4.047252 3.616583 3.605878 1.086329 1.783238 12 H 3.605878 3.020807 2.428291 1.093437 1.784820 13 C 5.435334 6.738646 6.110467 5.790657 6.738645 14 H 6.022896 7.183531 6.424020 5.871141 6.875754 15 H 6.130687 7.431417 6.985811 6.551698 7.431416 16 H 5.395889 6.875757 6.080489 6.216840 7.183530 17 C 3.605813 4.976686 4.857538 4.861459 5.559586 18 H 4.521630 5.815825 5.879209 5.715604 6.339547 19 H 2.837334 4.046653 4.222358 4.193672 4.746833 20 H 3.547063 5.162341 4.822339 5.364699 6.093569 21 C 4.812884 5.559584 5.449102 4.207454 4.976684 22 H 5.470376 6.093567 5.801786 4.319421 5.162337 23 H 4.270591 4.746830 4.892918 3.411873 4.046652 24 H 5.565829 6.339545 6.394133 5.149784 5.815824 11 12 13 14 15 11 H 0.000000 12 H 1.781698 0.000000 13 C 5.435331 6.110465 0.000000 14 H 5.395885 6.080486 1.090027 0.000000 15 H 6.130685 6.985809 1.091057 1.774809 0.000000 16 H 6.022895 6.424019 1.090027 1.769021 1.774808 17 C 4.812885 5.449102 2.510441 3.456028 2.775937 18 H 5.565831 6.394133 2.785667 3.786875 2.605769 19 H 4.270594 4.892919 3.458550 4.287148 3.779254 20 H 5.470378 5.801786 2.736627 3.727283 3.107249 21 C 3.605812 4.857538 2.510441 2.739054 2.775937 22 H 3.547061 4.822338 2.736627 2.512368 3.107249 23 H 2.837336 4.222358 3.458550 3.731859 3.779254 24 H 4.521630 5.879209 2.785667 3.120319 2.605769 16 17 18 19 20 16 H 0.000000 17 C 2.739053 0.000000 18 H 3.120318 1.091835 0.000000 19 H 3.731859 1.091913 1.769349 0.000000 20 H 2.512367 1.090460 1.774308 1.774323 0.000000 21 C 3.456028 2.510833 2.779706 2.740873 3.456672 22 H 3.727283 3.456672 3.781644 3.732923 4.285223 23 H 4.287148 2.740873 3.111538 2.517137 3.732923 24 H 3.786874 2.779707 2.602588 3.111538 3.781645 21 22 23 24 21 C 0.000000 22 H 1.090459 0.000000 23 H 1.091913 1.774322 0.000000 24 H 1.091835 1.774307 1.769349 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.562190 0.000000 -0.004389 2 8 0 -0.595549 -0.000001 -1.069575 3 1 0 0.290047 0.000000 -0.659910 4 8 0 1.958598 0.000000 0.165575 5 6 0 2.719412 1.181103 -0.080471 6 1 0 2.062683 2.023626 0.116940 7 1 0 3.585795 1.223019 0.585017 8 1 0 3.057500 1.214145 -1.119802 9 6 0 2.719412 -1.181103 -0.080471 10 1 0 3.585794 -1.223020 0.585017 11 1 0 2.062682 -2.023626 0.116940 12 1 0 3.057499 -1.214146 -1.119802 13 6 0 -2.916067 -0.000002 -0.695359 14 1 0 -3.010566 -0.884513 -1.325334 15 1 0 -3.723856 -0.000001 0.038045 16 1 0 -3.010567 0.884508 -1.325336 17 6 0 -1.383888 1.255418 0.846933 18 1 0 -2.133027 1.301296 1.639895 19 1 0 -0.395173 1.258571 1.310297 20 1 0 -1.480875 2.142612 0.220369 21 6 0 -1.383887 -1.255415 0.846937 22 1 0 -1.480873 -2.142611 0.220376 23 1 0 -0.395172 -1.258566 1.310301 24 1 0 -2.133026 -1.301292 1.639899 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1383211 0.8721686 0.8094072 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.6673843789 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.73D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678421098 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65098 -19.58927 -10.59176 -10.59175 -10.57856 Alpha occ. eigenvalues -- -10.51254 -10.51253 -10.50820 -1.17380 -1.11315 Alpha occ. eigenvalues -- -0.87637 -0.83196 -0.77250 -0.77222 -0.74754 Alpha occ. eigenvalues -- -0.63311 -0.57222 -0.56613 -0.56055 -0.54347 Alpha occ. eigenvalues -- -0.51103 -0.50836 -0.47823 -0.46928 -0.45811 Alpha occ. eigenvalues -- -0.45120 -0.43374 -0.41839 -0.41498 -0.40556 Alpha occ. eigenvalues -- -0.39902 -0.36639 -0.35294 -0.32476 Alpha virt. eigenvalues -- -0.00896 0.00408 0.00564 0.01045 0.02080 Alpha virt. eigenvalues -- 0.02166 0.02325 0.03058 0.03070 0.04356 Alpha virt. eigenvalues -- 0.04367 0.04643 0.04731 0.04948 0.06418 Alpha virt. eigenvalues -- 0.07440 0.07536 0.07736 0.08400 0.08929 Alpha virt. eigenvalues -- 0.08935 0.09312 0.09734 0.09930 0.10018 Alpha virt. eigenvalues -- 0.10351 0.10595 0.10842 0.10859 0.11590 Alpha virt. eigenvalues -- 0.12594 0.12651 0.12684 0.13349 0.13377 Alpha virt. eigenvalues -- 0.13856 0.14623 0.14739 0.14746 0.15300 Alpha virt. eigenvalues -- 0.15890 0.15990 0.17251 0.17295 0.17760 Alpha virt. eigenvalues -- 0.18378 0.19706 0.20339 0.20646 0.20894 Alpha virt. eigenvalues -- 0.21548 0.22361 0.22691 0.23402 0.23996 Alpha virt. eigenvalues -- 0.24158 0.25005 0.25160 0.25188 0.26110 Alpha virt. eigenvalues -- 0.26383 0.27114 0.27643 0.28091 0.28199 Alpha virt. eigenvalues -- 0.28346 0.29031 0.29191 0.29561 0.29574 Alpha virt. eigenvalues -- 0.29711 0.30022 0.30240 0.30763 0.31088 Alpha virt. eigenvalues -- 0.31348 0.31881 0.31927 0.32368 0.32518 Alpha virt. eigenvalues -- 0.33521 0.33709 0.34094 0.34495 0.34519 Alpha virt. eigenvalues -- 0.34769 0.35400 0.35724 0.36236 0.36474 Alpha virt. eigenvalues -- 0.36532 0.37053 0.37310 0.37737 0.38103 Alpha virt. eigenvalues -- 0.38256 0.38817 0.39108 0.39315 0.39500 Alpha virt. eigenvalues -- 0.39795 0.40325 0.40764 0.41056 0.41367 Alpha virt. eigenvalues -- 0.41574 0.42502 0.42777 0.42958 0.43462 Alpha virt. eigenvalues -- 0.44896 0.44907 0.45929 0.46009 0.46613 Alpha virt. eigenvalues -- 0.47006 0.47008 0.47353 0.48215 0.49201 Alpha virt. eigenvalues -- 0.49507 0.49517 0.50123 0.50593 0.51001 Alpha virt. eigenvalues -- 0.51181 0.51190 0.52394 0.52588 0.52897 Alpha virt. eigenvalues -- 0.53624 0.54346 0.55688 0.56120 0.57065 Alpha virt. eigenvalues -- 0.57760 0.57831 0.58226 0.58650 0.58817 Alpha virt. eigenvalues -- 0.59524 0.60077 0.60313 0.62904 0.62935 Alpha virt. eigenvalues -- 0.63757 0.63835 0.64908 0.66177 0.66641 Alpha virt. eigenvalues -- 0.66852 0.67132 0.68119 0.68482 0.68756 Alpha virt. eigenvalues -- 0.69544 0.69911 0.70246 0.70262 0.71747 Alpha virt. eigenvalues -- 0.72497 0.72675 0.72938 0.73872 0.73925 Alpha virt. eigenvalues -- 0.74391 0.75472 0.75793 0.75929 0.77067 Alpha virt. eigenvalues -- 0.77276 0.77967 0.78281 0.78349 0.78960 Alpha virt. eigenvalues -- 0.79625 0.80702 0.80897 0.81464 0.82033 Alpha virt. eigenvalues -- 0.82688 0.82799 0.83223 0.83376 0.84975 Alpha virt. eigenvalues -- 0.85565 0.85959 0.85998 0.86687 0.87495 Alpha virt. eigenvalues -- 0.87961 0.88487 0.89204 0.89488 0.90317 Alpha virt. eigenvalues -- 0.90555 0.90796 0.91019 0.92377 0.93205 Alpha virt. eigenvalues -- 0.93232 0.94362 0.94883 0.94912 0.95636 Alpha virt. eigenvalues -- 0.95718 0.96006 0.96521 0.97189 0.98083 Alpha virt. eigenvalues -- 0.99063 0.99701 1.00394 1.01210 1.01699 Alpha virt. eigenvalues -- 1.01817 1.02439 1.03452 1.03709 1.04378 Alpha virt. eigenvalues -- 1.04723 1.05750 1.05776 1.06452 1.06713 Alpha virt. eigenvalues -- 1.07805 1.08251 1.08685 1.09912 1.10307 Alpha virt. eigenvalues -- 1.10515 1.11501 1.11899 1.13207 1.13312 Alpha virt. eigenvalues -- 1.13327 1.13850 1.14704 1.15222 1.16153 Alpha virt. eigenvalues -- 1.16659 1.17256 1.18084 1.19143 1.19337 Alpha virt. eigenvalues -- 1.20533 1.20541 1.21565 1.22814 1.23027 Alpha virt. eigenvalues -- 1.23096 1.23728 1.24438 1.25727 1.26049 Alpha virt. eigenvalues -- 1.26301 1.27655 1.29451 1.30461 1.31077 Alpha virt. eigenvalues -- 1.31164 1.31812 1.32152 1.32159 1.33514 Alpha virt. eigenvalues -- 1.33544 1.34913 1.35803 1.36209 1.36553 Alpha virt. eigenvalues -- 1.37031 1.37962 1.38327 1.39429 1.39597 Alpha virt. eigenvalues -- 1.41837 1.42489 1.42512 1.42774 1.42808 Alpha virt. eigenvalues -- 1.44058 1.44619 1.44928 1.46061 1.46259 Alpha virt. eigenvalues -- 1.47453 1.47642 1.47926 1.49116 1.49376 Alpha virt. eigenvalues -- 1.49511 1.50616 1.50973 1.51311 1.52550 Alpha virt. eigenvalues -- 1.52632 1.52945 1.53713 1.53899 1.55319 Alpha virt. eigenvalues -- 1.55526 1.55768 1.56529 1.57267 1.58623 Alpha virt. eigenvalues -- 1.58750 1.59022 1.59795 1.60015 1.60978 Alpha virt. eigenvalues -- 1.61104 1.61685 1.62075 1.62093 1.63045 Alpha virt. eigenvalues -- 1.63192 1.63641 1.64706 1.64837 1.65236 Alpha virt. eigenvalues -- 1.67819 1.68428 1.70719 1.70826 1.71548 Alpha virt. eigenvalues -- 1.72850 1.73505 1.73843 1.73890 1.74641 Alpha virt. eigenvalues -- 1.75285 1.76023 1.76397 1.76986 1.77579 Alpha virt. eigenvalues -- 1.78510 1.79684 1.80021 1.80322 1.81069 Alpha virt. eigenvalues -- 1.81188 1.83666 1.85955 1.86415 1.87351 Alpha virt. eigenvalues -- 1.88294 1.88992 1.89654 1.90654 1.91086 Alpha virt. eigenvalues -- 1.92075 1.93034 1.93365 1.95449 1.95626 Alpha virt. eigenvalues -- 1.96450 1.97201 1.99274 1.99444 2.01368 Alpha virt. eigenvalues -- 2.01584 2.02096 2.02500 2.03435 2.03544 Alpha virt. eigenvalues -- 2.05255 2.06114 2.06339 2.06376 2.08268 Alpha virt. eigenvalues -- 2.08954 2.09507 2.11283 2.11851 2.12531 Alpha virt. eigenvalues -- 2.12807 2.13776 2.15294 2.15610 2.17345 Alpha virt. eigenvalues -- 2.17505 2.20215 2.20256 2.20965 2.22458 Alpha virt. eigenvalues -- 2.24406 2.24589 2.26301 2.27688 2.28887 Alpha virt. eigenvalues -- 2.30115 2.33067 2.33660 2.35194 2.37797 Alpha virt. eigenvalues -- 2.38943 2.39851 2.41406 2.44595 2.47145 Alpha virt. eigenvalues -- 2.49811 2.50852 2.50929 2.54093 2.54143 Alpha virt. eigenvalues -- 2.58754 2.61878 2.62528 2.63469 2.65722 Alpha virt. eigenvalues -- 2.67162 2.68009 2.70438 2.71915 2.76283 Alpha virt. eigenvalues -- 2.77394 2.80072 2.82153 2.83639 2.86476 Alpha virt. eigenvalues -- 2.89534 2.91545 2.95458 2.95815 2.96717 Alpha virt. eigenvalues -- 2.98970 3.00188 3.02035 3.03666 3.05594 Alpha virt. eigenvalues -- 3.05718 3.09441 3.09860 3.13269 3.15630 Alpha virt. eigenvalues -- 3.17391 3.17990 3.18167 3.19215 3.22713 Alpha virt. eigenvalues -- 3.23634 3.24377 3.24482 3.27209 3.27463 Alpha virt. eigenvalues -- 3.29908 3.31367 3.32701 3.33827 3.34370 Alpha virt. eigenvalues -- 3.36693 3.38006 3.39045 3.39296 3.41772 Alpha virt. eigenvalues -- 3.42280 3.42861 3.44500 3.45238 3.45574 Alpha virt. eigenvalues -- 3.46153 3.48655 3.48899 3.50196 3.50264 Alpha virt. eigenvalues -- 3.50415 3.50980 3.51119 3.51668 3.53107 Alpha virt. eigenvalues -- 3.53664 3.53665 3.54431 3.54730 3.56571 Alpha virt. eigenvalues -- 3.58105 3.59161 3.59524 3.60705 3.62010 Alpha virt. eigenvalues -- 3.62792 3.63448 3.63702 3.66050 3.66360 Alpha virt. eigenvalues -- 3.67027 3.68099 3.68730 3.69635 3.69900 Alpha virt. eigenvalues -- 3.70080 3.70897 3.72365 3.72748 3.74536 Alpha virt. eigenvalues -- 3.76295 3.78402 3.78449 3.79966 3.80099 Alpha virt. eigenvalues -- 3.80193 3.81657 3.84166 3.85215 3.85326 Alpha virt. eigenvalues -- 3.85822 3.86447 3.86807 3.87999 3.88059 Alpha virt. eigenvalues -- 3.89864 3.90750 3.92239 3.92333 3.93066 Alpha virt. eigenvalues -- 3.93642 3.95655 3.96241 3.97108 3.97702 Alpha virt. eigenvalues -- 3.97903 4.00064 4.02323 4.02530 4.03402 Alpha virt. eigenvalues -- 4.04876 4.05970 4.07723 4.08154 4.08181 Alpha virt. eigenvalues -- 4.09377 4.11136 4.14166 4.14795 4.17426 Alpha virt. eigenvalues -- 4.18110 4.18689 4.21807 4.23510 4.24151 Alpha virt. eigenvalues -- 4.24582 4.26532 4.27600 4.28322 4.29656 Alpha virt. eigenvalues -- 4.30284 4.30489 4.33806 4.34576 4.34706 Alpha virt. eigenvalues -- 4.35959 4.37716 4.39487 4.42274 4.42757 Alpha virt. eigenvalues -- 4.44039 4.44474 4.46453 4.47762 4.47837 Alpha virt. eigenvalues -- 4.49166 4.51024 4.51635 4.52610 4.54043 Alpha virt. eigenvalues -- 4.55385 4.55774 4.56324 4.57771 4.58803 Alpha virt. eigenvalues -- 4.60890 4.61254 4.62975 4.64942 4.65378 Alpha virt. eigenvalues -- 4.66142 4.67408 4.68342 4.69143 4.70201 Alpha virt. eigenvalues -- 4.71139 4.71697 4.73657 4.73975 4.76373 Alpha virt. eigenvalues -- 4.76459 4.78785 4.81973 4.83018 4.84289 Alpha virt. eigenvalues -- 4.86247 4.87017 4.87626 4.91449 4.91642 Alpha virt. eigenvalues -- 4.93566 4.94892 4.94975 4.96746 4.97084 Alpha virt. eigenvalues -- 4.98295 4.98908 4.99716 5.00489 5.01375 Alpha virt. eigenvalues -- 5.03617 5.05024 5.07253 5.07831 5.08865 Alpha virt. eigenvalues -- 5.09263 5.12899 5.14491 5.15111 5.16155 Alpha virt. eigenvalues -- 5.19818 5.20589 5.22419 5.23571 5.23836 Alpha virt. eigenvalues -- 5.24871 5.26920 5.29761 5.30787 5.32033 Alpha virt. eigenvalues -- 5.32595 5.35053 5.36134 5.36771 5.40051 Alpha virt. eigenvalues -- 5.40253 5.45439 5.46505 5.48539 5.48758 Alpha virt. eigenvalues -- 5.49813 5.52312 5.52497 5.58885 5.64772 Alpha virt. eigenvalues -- 5.65133 5.66606 5.66794 5.67412 5.70606 Alpha virt. eigenvalues -- 5.71260 5.72737 5.74006 5.75890 5.81165 Alpha virt. eigenvalues -- 5.83254 5.85856 5.89900 5.90989 5.92788 Alpha virt. eigenvalues -- 5.94674 5.97761 6.00884 6.14251 6.24284 Alpha virt. eigenvalues -- 6.26972 6.28258 6.36795 6.38844 6.39938 Alpha virt. eigenvalues -- 6.43968 6.47559 6.47782 6.52386 6.53547 Alpha virt. eigenvalues -- 6.62916 6.64079 6.66689 6.74898 6.75359 Alpha virt. eigenvalues -- 6.79693 6.89919 6.96455 6.96543 6.99118 Alpha virt. eigenvalues -- 7.05327 7.13726 7.15646 7.20851 7.29095 Alpha virt. eigenvalues -- 7.29305 7.30926 7.36745 7.47516 7.62661 Alpha virt. eigenvalues -- 7.71534 7.86082 7.87428 8.29012 15.24006 Alpha virt. eigenvalues -- 16.95471 17.24386 17.47762 17.48906 17.70241 Alpha virt. eigenvalues -- 18.13011 19.19939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.339099 -0.475128 0.010789 0.017360 0.003938 0.005222 2 O -0.475128 9.718751 -0.235110 -0.090296 0.014477 -0.004184 3 H 0.010789 -0.235110 0.846925 -0.107388 -0.008903 -0.000440 4 O 0.017360 -0.090296 -0.107388 8.167812 0.078487 -0.006782 5 C 0.003938 0.014477 -0.008903 0.078487 5.695170 0.315466 6 H 0.005222 -0.004184 -0.000440 -0.006782 0.315466 0.257868 7 H -0.001272 0.003530 0.002272 -0.061382 0.446228 0.001076 8 H 0.000987 -0.001443 -0.003475 -0.013107 0.405861 0.005777 9 C 0.003938 0.014477 -0.008903 0.078487 0.003777 -0.001240 10 H -0.001272 0.003530 0.002272 -0.061381 0.008575 0.000076 11 H 0.005222 -0.004184 -0.000440 -0.006782 -0.001240 -0.000561 12 H 0.000987 -0.001443 -0.003475 -0.013106 -0.002193 0.000226 13 C -0.340025 -0.089906 -0.000557 -0.000132 0.000405 0.000632 14 H -0.074668 0.009180 -0.005126 0.000781 -0.000175 -0.000105 15 H -0.079646 0.004184 0.000972 -0.000427 0.000053 0.000149 16 H -0.074669 0.009180 -0.005126 0.000781 0.000263 0.000220 17 C 0.053693 0.091630 0.001549 -0.028148 -0.006345 0.000497 18 H -0.022949 0.008664 -0.003847 -0.001973 -0.000709 0.000090 19 H -0.052616 0.006263 -0.014663 0.016370 -0.005647 -0.006583 20 H -0.039353 0.011637 0.015731 -0.008625 -0.001143 0.001190 21 C 0.053692 0.091630 0.001549 -0.028148 -0.003840 0.001051 22 H -0.039353 0.011637 0.015731 -0.008625 -0.000773 0.000034 23 H -0.052616 0.006263 -0.014663 0.016371 0.002633 0.001873 24 H -0.022949 0.008664 -0.003847 -0.001973 -0.000081 -0.000067 7 8 9 10 11 12 1 C -0.001272 0.000987 0.003938 -0.001272 0.005222 0.000987 2 O 0.003530 -0.001443 0.014477 0.003530 -0.004184 -0.001443 3 H 0.002272 -0.003475 -0.008903 0.002272 -0.000440 -0.003475 4 O -0.061382 -0.013107 0.078487 -0.061381 -0.006782 -0.013106 5 C 0.446228 0.405861 0.003777 0.008575 -0.001240 -0.002193 6 H 0.001076 0.005777 -0.001240 0.000076 -0.000561 0.000226 7 H 0.369204 0.017714 0.008575 0.000794 0.000076 -0.001975 8 H 0.017714 0.319157 -0.002193 -0.001975 0.000226 -0.001172 9 C 0.008575 -0.002193 5.695170 0.446229 0.315465 0.405861 10 H 0.000794 -0.001975 0.446229 0.369203 0.001077 0.017714 11 H 0.000076 0.000226 0.315465 0.001077 0.257868 0.005777 12 H -0.001975 -0.001172 0.405861 0.017714 0.005777 0.319156 13 C 0.000034 -0.000275 0.000405 0.000034 0.000632 -0.000275 14 H -0.000018 -0.000008 0.000263 -0.000005 0.000220 -0.000028 15 H 0.000014 -0.000038 0.000053 0.000014 0.000149 -0.000038 16 H -0.000005 -0.000028 -0.000175 -0.000018 -0.000105 -0.000008 17 C -0.000540 -0.000831 -0.003840 0.000310 0.001051 0.000226 18 H 0.000004 -0.000106 -0.000081 0.000095 -0.000067 0.000014 19 H -0.000813 0.000139 0.002633 -0.000839 0.001873 0.000033 20 H -0.000082 -0.000037 -0.000773 0.000017 0.000034 -0.000064 21 C 0.000310 0.000226 -0.006345 -0.000540 0.000496 -0.000831 22 H 0.000017 -0.000064 -0.001143 -0.000082 0.001190 -0.000037 23 H -0.000839 0.000033 -0.005647 -0.000813 -0.006583 0.000139 24 H 0.000095 0.000014 -0.000709 0.000004 0.000090 -0.000106 13 14 15 16 17 18 1 C -0.340025 -0.074668 -0.079646 -0.074669 0.053693 -0.022949 2 O -0.089906 0.009180 0.004184 0.009180 0.091630 0.008664 3 H -0.000557 -0.005126 0.000972 -0.005126 0.001549 -0.003847 4 O -0.000132 0.000781 -0.000427 0.000781 -0.028148 -0.001973 5 C 0.000405 -0.000175 0.000053 0.000263 -0.006345 -0.000709 6 H 0.000632 -0.000105 0.000149 0.000220 0.000497 0.000090 7 H 0.000034 -0.000018 0.000014 -0.000005 -0.000540 0.000004 8 H -0.000275 -0.000008 -0.000038 -0.000028 -0.000831 -0.000106 9 C 0.000405 0.000263 0.000053 -0.000175 -0.003840 -0.000081 10 H 0.000034 -0.000005 0.000014 -0.000018 0.000310 0.000095 11 H 0.000632 0.000220 0.000149 -0.000105 0.001051 -0.000067 12 H -0.000275 -0.000028 -0.000038 -0.000008 0.000226 0.000014 13 C 6.467649 0.462321 0.476043 0.462321 -0.037175 -0.037473 14 H 0.462321 0.378607 0.009243 0.002502 0.007840 -0.000973 15 H 0.476043 0.009243 0.400925 0.009243 -0.008949 -0.002664 16 H 0.462321 0.002502 0.009243 0.378607 -0.025301 -0.004471 17 C -0.037175 0.007840 -0.008949 -0.025301 5.921744 0.459875 18 H -0.037473 -0.000973 -0.002664 -0.004471 0.459875 0.428906 19 H 0.041669 0.004720 0.002229 0.001786 0.287853 -0.040648 20 H -0.060860 -0.004845 -0.004648 -0.013127 0.459349 0.017869 21 C -0.037175 -0.025301 -0.008949 0.007840 0.005055 -0.001522 22 H -0.060860 -0.013127 -0.004648 -0.004845 0.018259 0.001409 23 H 0.041670 0.001786 0.002229 0.004720 -0.040059 -0.003066 24 H -0.037473 -0.004471 -0.002664 -0.000973 -0.001522 -0.001105 19 20 21 22 23 24 1 C -0.052616 -0.039353 0.053692 -0.039353 -0.052616 -0.022949 2 O 0.006263 0.011637 0.091630 0.011637 0.006263 0.008664 3 H -0.014663 0.015731 0.001549 0.015731 -0.014663 -0.003847 4 O 0.016370 -0.008625 -0.028148 -0.008625 0.016371 -0.001973 5 C -0.005647 -0.001143 -0.003840 -0.000773 0.002633 -0.000081 6 H -0.006583 0.001190 0.001051 0.000034 0.001873 -0.000067 7 H -0.000813 -0.000082 0.000310 0.000017 -0.000839 0.000095 8 H 0.000139 -0.000037 0.000226 -0.000064 0.000033 0.000014 9 C 0.002633 -0.000773 -0.006345 -0.001143 -0.005647 -0.000709 10 H -0.000839 0.000017 -0.000540 -0.000082 -0.000813 0.000004 11 H 0.001873 0.000034 0.000496 0.001190 -0.006583 0.000090 12 H 0.000033 -0.000064 -0.000831 -0.000037 0.000139 -0.000106 13 C 0.041669 -0.060860 -0.037175 -0.060860 0.041670 -0.037473 14 H 0.004720 -0.004845 -0.025301 -0.013127 0.001786 -0.004471 15 H 0.002229 -0.004648 -0.008949 -0.004648 0.002229 -0.002664 16 H 0.001786 -0.013127 0.007840 -0.004845 0.004720 -0.000973 17 C 0.287853 0.459349 0.005055 0.018259 -0.040059 -0.001522 18 H -0.040648 0.017869 -0.001522 0.001409 -0.003066 -0.001105 19 H 0.462777 -0.044398 -0.040060 -0.003106 -0.008643 -0.003066 20 H -0.044398 0.420823 0.018259 0.005768 -0.003106 0.001409 21 C -0.040060 0.018259 5.921745 0.459349 0.287852 0.459875 22 H -0.003106 0.005768 0.459349 0.420824 -0.044398 0.017869 23 H -0.008643 -0.003106 0.287852 -0.044398 0.462777 -0.040648 24 H -0.003066 0.001409 0.459875 0.017869 -0.040648 0.428906 Mulliken charges: 1 1 C 1.781588 2 O -1.112002 3 H 0.518172 4 O 0.061827 5 C -0.944283 6 H 0.428516 7 H 0.216983 8 H 0.274617 9 C -0.944283 10 H 0.216983 11 H 0.428516 12 H 0.274617 13 C -1.251626 14 H 0.251387 15 H 0.207170 16 H 0.251387 17 C -1.156221 18 H 0.204729 19 H 0.392735 20 H 0.228973 21 C -1.156221 22 H 0.228973 23 H 0.392735 24 H 0.204729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.781588 2 O -0.593830 4 O 0.061827 5 C -0.024168 9 C -0.024167 13 C -0.541682 17 C -0.329784 21 C -0.329784 Electronic spatial extent (au): = 1591.5975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6031 Y= 0.0000 Z= 1.2675 Tot= 2.8953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7223 YY= -51.2643 ZZ= -57.0445 XY= 0.0000 XZ= -2.4308 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2881 YY= -0.2540 ZZ= -6.0341 XY= 0.0000 XZ= -2.4308 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7523 YYY= 0.0000 ZZZ= -0.3632 XYY= 10.1896 XXY= 0.0000 XXZ= -0.6949 XZZ= 5.8894 YZZ= 0.0000 YYZ= -2.7185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1494.2859 YYYY= -381.0521 ZZZZ= -241.2061 XXXY= -0.0001 XXXZ= -2.0560 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -4.4349 ZZZY= 0.0000 XXYY= -310.3503 XXZZ= -288.1815 YYZZ= -105.7889 XXYZ= 0.0000 YYXZ= 5.6638 ZZXY= 0.0000 N-N= 4.206673843789D+02 E-N=-1.747685347322D+03 KE= 3.864538602956D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004839321 0.000000018 -0.006743488 2 8 0.000812025 -0.000000015 0.010201102 3 1 -0.005928034 -0.000000022 -0.003405329 4 8 0.012471877 0.000000044 -0.003233250 5 6 -0.006112128 -0.007868716 0.002023667 6 1 0.000248036 0.000873323 -0.000218909 7 1 -0.000144024 -0.000035549 -0.000136942 8 1 -0.000092798 -0.000106374 0.000210282 9 6 -0.006112990 0.007868262 0.002023634 10 1 -0.000143623 0.000035610 -0.000136719 11 1 0.000248267 -0.000873050 -0.000218952 12 1 -0.000092659 0.000106460 0.000210148 13 6 -0.000275561 0.000000354 0.001347071 14 1 -0.000013914 0.000268530 0.000158470 15 1 0.000169917 -0.000000054 -0.000420866 16 1 -0.000013887 -0.000268764 0.000158562 17 6 -0.000505848 -0.000764911 -0.000690553 18 1 0.000391926 -0.000041749 -0.000426515 19 1 0.000077991 -0.000122666 -0.000111989 20 1 0.000105971 -0.000198462 0.000319826 21 6 -0.000505725 0.000764838 -0.000690498 22 1 0.000105960 0.000198370 0.000319714 23 1 0.000077994 0.000122692 -0.000111969 24 1 0.000391907 0.000041830 -0.000426497 ------------------------------------------------------------------- Cartesian Forces: Max 0.012471877 RMS 0.002889219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009488359 RMS 0.001697476 Search for a local minimum. Step number 1 out of a maximum of 119 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 0.00230 0.00230 0.00405 0.00405 Eigenvalues --- 0.00501 0.01184 0.01344 0.01344 0.02450 Eigenvalues --- 0.04418 0.05465 0.05617 0.05617 0.05709 Eigenvalues --- 0.05728 0.05728 0.05824 0.06003 0.06631 Eigenvalues --- 0.07668 0.07668 0.08087 0.08087 0.11820 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16093 0.16562 0.19643 0.29675 Eigenvalues --- 0.29675 0.30366 0.34418 0.34418 0.34437 Eigenvalues --- 0.34437 0.34593 0.34593 0.34601 0.34601 Eigenvalues --- 0.34691 0.34760 0.34760 0.34809 0.34810 Eigenvalues --- 0.35240 0.35240 0.39805 0.41523 0.41523 Eigenvalues --- 0.52217 RFO step: Lambda=-1.15469562D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.16269307 RMS(Int)= 0.00929172 Iteration 2 RMS(Cart)= 0.05686239 RMS(Int)= 0.00059720 Iteration 3 RMS(Cart)= 0.00107806 RMS(Int)= 0.00027349 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00027349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71820 -0.00867 0.00000 -0.02101 -0.02101 2.69718 R2 2.87240 -0.00045 0.00000 -0.00142 -0.00142 2.87098 R3 2.88616 -0.00142 0.00000 -0.00463 -0.00463 2.88153 R4 2.88616 -0.00143 0.00000 -0.00463 -0.00463 2.88153 R5 1.84392 -0.00635 0.00000 -0.01173 -0.01179 1.83213 R6 3.51788 0.00047 0.00000 0.00819 0.00822 3.52610 R7 2.69535 -0.00949 0.00000 -0.02204 -0.02204 2.67331 R8 2.69535 -0.00949 0.00000 -0.02204 -0.02204 2.67331 R9 2.05286 0.00049 0.00000 0.00133 0.00133 2.05420 R10 2.06599 -0.00020 0.00000 -0.00056 -0.00056 2.06543 R11 2.06630 -0.00023 0.00000 -0.00065 -0.00065 2.06565 R12 2.06599 -0.00020 0.00000 -0.00056 -0.00056 2.06543 R13 2.05286 0.00049 0.00000 0.00133 0.00133 2.05420 R14 2.06630 -0.00023 0.00000 -0.00065 -0.00065 2.06565 R15 2.05985 -0.00031 0.00000 -0.00085 -0.00085 2.05900 R16 2.06180 -0.00041 0.00000 -0.00113 -0.00113 2.06066 R17 2.05985 -0.00031 0.00000 -0.00085 -0.00085 2.05900 R18 2.06327 -0.00058 0.00000 -0.00162 -0.00162 2.06165 R19 2.06342 0.00002 0.00000 0.00006 0.00006 2.06348 R20 2.06067 -0.00035 0.00000 -0.00098 -0.00098 2.05969 R21 2.06067 -0.00035 0.00000 -0.00098 -0.00098 2.05969 R22 2.06342 0.00002 0.00000 0.00006 0.00006 2.06348 R23 2.06327 -0.00058 0.00000 -0.00162 -0.00162 2.06165 A1 1.83583 0.00099 0.00000 0.01131 0.01132 1.84715 A2 1.91168 -0.00043 0.00000 -0.00425 -0.00428 1.90741 A3 1.91168 -0.00043 0.00000 -0.00425 -0.00428 1.90741 A4 1.93625 -0.00018 0.00000 0.00014 0.00014 1.93639 A5 1.93625 -0.00018 0.00000 0.00013 0.00014 1.93639 A6 1.92979 0.00024 0.00000 -0.00263 -0.00265 1.92715 A7 1.87446 -0.00067 0.00000 -0.00401 -0.00400 1.87046 A8 1.98407 -0.00046 0.00000 -0.00269 -0.00255 1.98151 A9 1.98407 -0.00046 0.00000 -0.00269 -0.00255 1.98151 A10 1.95134 0.00104 0.00000 0.00483 0.00387 1.95522 A11 1.86337 0.00126 0.00000 0.00833 0.00833 1.87169 A12 1.92778 -0.00017 0.00000 -0.00127 -0.00127 1.92651 A13 1.93256 -0.00038 0.00000 -0.00282 -0.00282 1.92974 A14 1.91636 -0.00032 0.00000 -0.00081 -0.00082 1.91554 A15 1.91369 -0.00038 0.00000 -0.00191 -0.00190 1.91179 A16 1.90965 0.00001 0.00000 -0.00136 -0.00136 1.90828 A17 1.92778 -0.00017 0.00000 -0.00127 -0.00127 1.92651 A18 1.86337 0.00126 0.00000 0.00833 0.00833 1.87169 A19 1.93256 -0.00038 0.00000 -0.00282 -0.00282 1.92974 A20 1.91636 -0.00032 0.00000 -0.00081 -0.00082 1.91554 A21 1.90965 0.00001 0.00000 -0.00136 -0.00136 1.90829 A22 1.91369 -0.00038 0.00000 -0.00190 -0.00190 1.91179 A23 1.91765 0.00001 0.00000 -0.00004 -0.00004 1.91762 A24 1.93252 0.00028 0.00000 0.00183 0.00183 1.93435 A25 1.91765 0.00001 0.00000 -0.00003 -0.00003 1.91762 A26 1.90108 -0.00013 0.00000 -0.00059 -0.00059 1.90048 A27 1.89328 -0.00005 0.00000 -0.00064 -0.00064 1.89264 A28 1.90107 -0.00013 0.00000 -0.00059 -0.00059 1.90048 A29 1.93827 -0.00001 0.00000 0.00009 0.00009 1.93836 A30 1.92264 -0.00030 0.00000 -0.00216 -0.00216 1.92048 A31 1.91570 0.00028 0.00000 0.00186 0.00186 1.91756 A32 1.88911 0.00012 0.00000 0.00037 0.00037 1.88948 A33 1.89873 -0.00006 0.00000 0.00026 0.00026 1.89899 A34 1.89866 -0.00002 0.00000 -0.00043 -0.00043 1.89823 A35 1.91570 0.00028 0.00000 0.00186 0.00186 1.91756 A36 1.92264 -0.00030 0.00000 -0.00216 -0.00216 1.92048 A37 1.93828 -0.00001 0.00000 0.00009 0.00009 1.93836 A38 1.89866 -0.00002 0.00000 -0.00043 -0.00043 1.89823 A39 1.89873 -0.00006 0.00000 0.00026 0.00026 1.89899 A40 1.88911 0.00012 0.00000 0.00037 0.00037 1.88948 A41 3.11920 -0.00085 0.00000 -0.25778 -0.25732 2.86188 A42 3.12727 -0.00048 0.00000 -0.14635 -0.14609 2.98118 D1 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D2 1.05963 -0.00012 0.00000 -0.00434 -0.00433 1.05531 D3 -1.05963 0.00012 0.00000 0.00428 0.00427 -1.05536 D4 1.04087 -0.00003 0.00000 -0.00041 -0.00041 1.04045 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04087 0.00003 0.00000 0.00042 0.00042 -1.04045 D7 3.10637 -0.00005 0.00000 0.00118 0.00119 3.10755 D8 -1.07609 -0.00003 0.00000 0.00159 0.00160 -1.07450 D9 1.02463 0.00000 0.00000 0.00201 0.00201 1.02664 D10 -1.02463 0.00000 0.00000 -0.00201 -0.00201 -1.02664 D11 1.07610 0.00003 0.00000 -0.00159 -0.00160 1.07450 D12 -3.10637 0.00005 0.00000 -0.00118 -0.00118 -3.10755 D13 3.10083 0.00055 0.00000 0.00821 0.00821 3.10904 D14 -1.08962 0.00050 0.00000 0.00732 0.00732 -1.08230 D15 1.00061 0.00046 0.00000 0.00661 0.00661 1.00722 D16 1.08186 -0.00029 0.00000 -0.00310 -0.00310 1.07877 D17 -3.10859 -0.00035 0.00000 -0.00399 -0.00398 -3.11257 D18 -1.01836 -0.00039 0.00000 -0.00470 -0.00469 -1.02305 D19 -1.07404 -0.00010 0.00000 -0.00150 -0.00150 -1.07554 D20 1.01870 -0.00016 0.00000 -0.00239 -0.00239 1.01631 D21 3.10893 -0.00020 0.00000 -0.00310 -0.00310 3.10583 D22 -1.00061 -0.00046 0.00000 -0.00661 -0.00661 -1.00722 D23 1.08962 -0.00050 0.00000 -0.00732 -0.00732 1.08230 D24 -3.10083 -0.00055 0.00000 -0.00821 -0.00821 -3.10904 D25 1.01836 0.00039 0.00000 0.00470 0.00469 1.02305 D26 3.10859 0.00035 0.00000 0.00399 0.00398 3.11257 D27 -1.08186 0.00029 0.00000 0.00310 0.00309 -1.07877 D28 -3.10893 0.00020 0.00000 0.00310 0.00310 -3.10583 D29 -1.01870 0.00016 0.00000 0.00239 0.00239 -1.01631 D30 1.07404 0.00010 0.00000 0.00150 0.00150 1.07554 D31 -2.00850 0.00044 0.00000 0.04126 0.04299 -1.96551 D32 2.00850 -0.00044 0.00000 -0.04126 -0.04299 1.96551 D33 0.85248 -0.00005 0.00000 -0.00252 -0.00224 0.85024 D34 2.93526 0.00022 0.00000 0.00077 0.00106 2.93631 D35 -1.22975 -0.00014 0.00000 -0.00367 -0.00338 -1.23313 D36 3.12789 -0.00015 0.00000 -0.00431 -0.00460 3.12330 D37 -1.07251 0.00012 0.00000 -0.00102 -0.00131 -1.07382 D38 1.04567 -0.00024 0.00000 -0.00546 -0.00574 1.03993 D39 -2.93525 -0.00022 0.00000 -0.00077 -0.00106 -2.93631 D40 -0.85248 0.00005 0.00000 0.00251 0.00223 -0.85024 D41 1.22975 0.00014 0.00000 0.00367 0.00338 1.23313 D42 1.07251 -0.00012 0.00000 0.00102 0.00131 1.07382 D43 -3.12789 0.00015 0.00000 0.00431 0.00460 -3.12330 D44 -1.04567 0.00024 0.00000 0.00546 0.00574 -1.03993 Item Value Threshold Converged? Maximum Force 0.009488 0.000002 NO RMS Force 0.001697 0.000001 NO Maximum Displacement 0.590311 0.000006 NO RMS Displacement 0.214340 0.000004 NO Predicted change in Energy=-6.321271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488398 -0.001220 -0.084195 2 8 0 -0.674861 -0.001501 -1.256929 3 1 0 0.249375 -0.004082 -0.964100 4 8 0 1.760057 0.000805 0.131125 5 6 0 2.539947 1.175087 0.012444 6 1 0 1.862351 2.021315 0.092469 7 1 0 3.283685 1.220511 0.812066 8 1 0 3.047024 1.203072 -0.955514 9 6 0 2.544491 -1.170864 0.016650 10 1 0 3.288393 -1.210539 0.816425 11 1 0 1.870178 -2.019419 0.099713 12 1 0 3.051679 -1.200355 -0.951205 13 6 0 -2.925605 0.002884 -0.576701 14 1 0 -3.110031 -0.879761 -1.188338 15 1 0 -3.622823 0.003359 0.261739 16 1 0 -3.105835 0.888112 -1.185850 17 6 0 -1.189559 1.249175 0.735773 18 1 0 -1.820648 1.295294 1.624500 19 1 0 -0.145956 1.245279 1.057059 20 1 0 -1.367189 2.139167 0.132177 21 6 0 -1.195505 -1.255324 0.732249 22 1 0 -1.377355 -2.142760 0.126151 23 1 0 -0.151897 -1.257288 1.053538 24 1 0 -1.826812 -1.300947 1.620846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427287 0.000000 3 H 1.947845 0.969519 0.000000 4 O 3.255584 2.802771 1.865932 0.000000 5 C 4.197690 3.651117 2.755140 1.414655 0.000000 6 H 3.917829 3.514272 2.796474 2.023467 1.087034 7 H 5.006865 4.630782 3.723095 2.067077 1.092980 8 H 4.772795 3.923554 3.046987 2.069424 1.093094 9 C 4.200289 3.654263 2.755142 1.414655 2.345959 10 H 5.009123 4.633353 3.723096 2.067077 2.626361 11 H 3.922624 3.519899 2.796476 2.023467 3.265130 12 H 4.775137 3.926553 3.046989 2.069424 2.614042 13 C 1.519258 2.351293 3.198536 4.738824 5.620802 14 H 2.149571 2.589613 3.478894 5.121927 6.130785 15 H 2.162281 3.316151 4.061607 5.384464 6.278122 16 H 2.149571 2.589613 3.478882 5.118460 5.778677 17 C 1.524842 2.408312 2.555535 3.259488 3.799724 18 H 2.170479 3.361121 3.560088 4.089904 4.650587 19 H 2.158327 2.681183 2.408792 2.457428 2.882745 20 H 2.154709 2.644125 2.899763 3.788437 4.026102 21 C 1.524842 2.408313 2.555559 3.267194 4.514268 22 H 2.154708 2.644125 2.899800 3.799770 5.134811 23 H 2.158327 2.681184 2.408818 2.467633 3.774433 24 H 2.170478 3.361122 3.560106 4.096273 5.271269 6 7 8 9 10 6 H 0.000000 7 H 1.783059 0.000000 8 H 1.780798 1.783439 0.000000 9 C 3.265129 2.626360 2.614042 0.000000 10 H 3.605911 2.431059 3.003922 1.092980 0.000000 11 H 4.040748 3.605911 3.589278 1.087034 1.783059 12 H 3.589278 3.003922 2.403435 1.093094 1.783439 13 C 5.238929 6.478162 6.103790 5.625985 6.482822 14 H 5.897566 7.020852 6.503977 5.788813 6.713295 15 H 5.847044 7.034498 6.885337 6.282883 7.038902 16 H 5.253676 6.702844 6.165219 6.132827 7.021367 17 C 3.213128 4.473986 4.561931 4.507422 5.109673 18 H 4.054467 5.169125 5.509919 5.265126 5.747564 19 H 2.359229 3.438469 3.774567 3.762805 4.228913 20 H 3.231933 4.789239 4.641618 5.125514 5.776087 21 C 4.527269 5.118523 5.185683 3.808777 4.484912 22 H 5.276017 5.788555 5.651524 4.041960 4.807777 23 H 3.966117 4.242761 4.508077 2.890175 3.448769 24 H 5.194544 5.755785 6.054917 4.658181 5.178860 11 12 13 14 15 11 H 0.000000 12 H 1.780798 0.000000 13 C 5.248503 6.108680 0.000000 14 H 5.268811 6.174600 1.089575 0.000000 15 H 5.855846 6.889785 1.090456 1.773578 0.000000 16 H 5.904838 6.506284 1.089575 1.767879 1.773578 17 C 4.522197 5.180173 2.507925 3.452938 2.774444 18 H 5.189844 6.049966 2.781464 3.782251 2.602700 19 H 3.954688 4.498791 3.455311 4.282913 3.776705 20 H 5.270240 5.643804 2.737677 3.727624 3.109075 21 C 3.222166 4.568984 2.507924 2.737720 2.774443 22 H 3.249981 4.654586 2.737676 2.514998 3.109074 23 H 2.362078 3.779569 3.455310 3.730829 3.776705 24 H 4.061746 5.515908 2.781463 3.116979 2.602698 16 17 18 19 20 16 H 0.000000 17 C 2.737721 0.000000 18 H 3.116980 1.090979 0.000000 19 H 3.730830 1.091947 1.768922 0.000000 20 H 2.515000 1.089939 1.773352 1.773655 0.000000 21 C 3.452938 2.504509 2.773548 2.731313 3.451396 22 H 3.727623 3.451396 3.776476 3.723137 4.281944 23 H 4.282913 2.731313 3.102644 2.502577 3.723137 24 H 3.782250 2.773548 2.596250 3.102644 3.776476 21 22 23 24 21 C 0.000000 22 H 1.089939 0.000000 23 H 1.091947 1.773655 0.000000 24 H 1.090979 1.773351 1.768922 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.467876 -0.000179 -0.007650 2 8 0 -0.697984 0.001015 -1.209487 3 1 0 0.236387 -0.002587 -0.950825 4 8 0 1.786298 -0.000389 0.088151 5 6 0 2.562050 1.173636 -0.057188 6 1 0 1.888393 2.020122 0.049068 7 1 0 3.334699 1.217304 0.714636 8 1 0 3.033232 1.202933 -1.043080 9 6 0 2.565247 -1.172320 -0.056990 10 1 0 3.338011 -1.213753 0.714841 11 1 0 1.893899 -2.020622 0.049408 12 1 0 3.036507 -1.200500 -1.042877 13 6 0 -2.922208 0.005573 -0.447001 14 1 0 -3.129549 -0.875949 -1.052890 15 1 0 -3.588143 0.005061 0.416495 16 1 0 -3.124135 0.891915 -1.047665 17 6 0 -1.138308 1.248682 0.802827 18 1 0 -1.736282 1.293691 1.714220 19 1 0 -0.083606 1.243649 1.085538 20 1 0 -1.337430 2.139776 0.207623 21 6 0 -1.145979 -1.255804 0.795426 22 1 0 -1.350546 -2.142129 0.194969 23 1 0 -0.091272 -1.258905 1.078143 24 1 0 -1.744235 -1.302536 1.706547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1935083 0.9662247 0.8880743 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.7561510221 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.50D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.001116 -0.016581 0.000160 Ang= -1.90 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.677870976 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0055 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 0.002718128 0.000011231 -0.002352269 2 8 0.000131109 -0.000036161 -0.000279336 3 1 -0.003623159 0.000058603 0.000312711 4 8 0.007158304 -0.000059735 -0.001058711 5 6 -0.002300877 -0.002791161 0.000472158 6 1 0.000251239 0.000536162 -0.000118483 7 1 0.000460944 0.000579401 -0.000007494 8 1 0.000543121 0.000550216 -0.000179194 9 6 -0.002303462 0.002801167 0.000474941 10 1 0.000463396 -0.000585555 -0.000008510 11 1 0.000263045 -0.000539768 -0.000111522 12 1 0.000550987 -0.000551887 -0.000177885 13 6 0.000126378 -0.000005615 0.000288950 14 1 -0.000098139 -0.000052243 -0.000090997 15 1 0.000184236 0.000000497 -0.000032665 16 1 -0.000095708 0.000051583 -0.000088133 17 6 -0.000208200 0.000885280 0.001368034 18 1 -0.000154059 0.000227185 -0.000023494 19 1 -0.001595836 -0.000341237 0.000278918 20 1 -0.000292925 0.000148008 -0.000127861 21 6 -0.000235287 -0.000866092 0.001317249 22 1 -0.000277848 -0.000140703 -0.000119215 23 1 -0.001529228 0.000343499 0.000279135 24 1 -0.000136159 -0.000222674 -0.000016327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007158304 RMS 0.001288194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013635308 RMS 0.001888450 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 5.50D-04 DEPred=-6.32D-04 R=-8.70D-01 Trust test=-8.70D-01 RLast= 3.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54518. Iteration 1 RMS(Cart)= 0.11845861 RMS(Int)= 0.00289519 Iteration 2 RMS(Cart)= 0.00626409 RMS(Int)= 0.00006404 Iteration 3 RMS(Cart)= 0.00002835 RMS(Int)= 0.00006366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69718 0.00146 0.01146 0.00000 0.01146 2.70864 R2 2.87098 -0.00013 0.00077 0.00000 0.00077 2.87175 R3 2.88153 0.00109 0.00252 0.00000 0.00252 2.88406 R4 2.88153 0.00109 0.00252 0.00000 0.00252 2.88406 R5 1.83213 0.00136 0.00643 0.00000 0.00643 1.83856 R6 3.52610 0.00368 -0.00448 0.00000 -0.00448 3.52162 R7 2.67331 -0.00152 0.01201 0.00000 0.01201 2.68533 R8 2.67331 -0.00151 0.01201 0.00000 0.01201 2.68533 R9 2.05420 0.00025 -0.00073 0.00000 -0.00073 2.05347 R10 2.06543 0.00033 0.00030 0.00000 0.00030 2.06574 R11 2.06565 0.00042 0.00035 0.00000 0.00035 2.06600 R12 2.06543 0.00033 0.00030 0.00000 0.00030 2.06574 R13 2.05420 0.00025 -0.00073 0.00000 -0.00073 2.05347 R14 2.06565 0.00043 0.00035 0.00000 0.00035 2.06600 R15 2.05900 0.00011 0.00047 0.00000 0.00047 2.05946 R16 2.06066 -0.00014 0.00062 0.00000 0.00062 2.06128 R17 2.05900 0.00011 0.00047 0.00000 0.00047 2.05946 R18 2.06165 0.00008 0.00088 0.00000 0.00088 2.06253 R19 2.06348 -0.00144 -0.00003 0.00000 -0.00003 2.06345 R20 2.05969 0.00024 0.00054 0.00000 0.00054 2.06022 R21 2.05969 0.00023 0.00054 0.00000 0.00054 2.06022 R22 2.06348 -0.00138 -0.00003 0.00000 -0.00003 2.06345 R23 2.06165 0.00007 0.00088 0.00000 0.00088 2.06253 A1 1.84715 -0.00149 -0.00617 0.00000 -0.00617 1.84097 A2 1.90741 0.00138 0.00233 0.00000 0.00234 1.90975 A3 1.90741 0.00130 0.00233 0.00000 0.00234 1.90975 A4 1.93639 -0.00054 -0.00008 0.00000 -0.00008 1.93631 A5 1.93639 -0.00046 -0.00008 0.00000 -0.00008 1.93631 A6 1.92715 -0.00017 0.00144 0.00000 0.00145 1.92859 A7 1.87046 0.01364 0.00218 0.00000 0.00218 1.87264 A8 1.98151 -0.00029 0.00139 0.00000 0.00135 1.98287 A9 1.98151 -0.00024 0.00139 0.00000 0.00135 1.98287 A10 1.95522 0.00124 -0.00211 0.00000 -0.00188 1.95334 A11 1.87169 0.00053 -0.00454 0.00000 -0.00454 1.86716 A12 1.92651 0.00070 0.00069 0.00000 0.00070 1.92721 A13 1.92974 0.00070 0.00154 0.00000 0.00154 1.93127 A14 1.91554 -0.00057 0.00045 0.00000 0.00045 1.91599 A15 1.91179 -0.00061 0.00104 0.00000 0.00104 1.91283 A16 1.90828 -0.00074 0.00074 0.00000 0.00074 1.90903 A17 1.92651 0.00071 0.00070 0.00000 0.00070 1.92721 A18 1.87169 0.00054 -0.00454 0.00000 -0.00454 1.86715 A19 1.92974 0.00070 0.00154 0.00000 0.00154 1.93127 A20 1.91554 -0.00059 0.00045 0.00000 0.00045 1.91599 A21 1.90829 -0.00075 0.00074 0.00000 0.00074 1.90903 A22 1.91179 -0.00061 0.00104 0.00000 0.00104 1.91283 A23 1.91762 0.00014 0.00002 0.00000 0.00002 1.91764 A24 1.93435 -0.00022 -0.00100 0.00000 -0.00100 1.93335 A25 1.91762 0.00014 0.00002 0.00000 0.00002 1.91764 A26 1.90048 0.00002 0.00032 0.00000 0.00032 1.90081 A27 1.89264 -0.00011 0.00035 0.00000 0.00035 1.89299 A28 1.90048 0.00002 0.00032 0.00000 0.00032 1.90081 A29 1.93836 0.00005 -0.00005 0.00000 -0.00005 1.93832 A30 1.92048 0.00014 0.00118 0.00000 0.00118 1.92165 A31 1.91756 -0.00011 -0.00101 0.00000 -0.00101 1.91654 A32 1.88948 -0.00025 -0.00020 0.00000 -0.00020 1.88928 A33 1.89899 -0.00014 -0.00014 0.00000 -0.00014 1.89885 A34 1.89823 0.00031 0.00023 0.00000 0.00023 1.89846 A35 1.91756 -0.00009 -0.00101 0.00000 -0.00101 1.91654 A36 1.92048 0.00012 0.00118 0.00000 0.00118 1.92165 A37 1.93836 0.00006 -0.00005 0.00000 -0.00005 1.93832 A38 1.89823 0.00030 0.00023 0.00000 0.00023 1.89846 A39 1.89899 -0.00014 -0.00014 0.00000 -0.00014 1.89885 A40 1.88948 -0.00025 -0.00020 0.00000 -0.00020 1.88928 A41 2.86188 0.01022 0.14028 0.00000 0.14018 3.00206 A42 2.98118 0.00556 0.07964 0.00000 0.07959 3.06076 D1 3.14157 0.00007 0.00001 0.00000 0.00001 3.14158 D2 1.05531 0.00082 0.00236 0.00000 0.00236 1.05766 D3 -1.05536 -0.00063 -0.00233 0.00000 -0.00233 -1.05769 D4 1.04045 0.00000 0.00023 0.00000 0.00023 1.04068 D5 -3.14159 -0.00002 0.00000 0.00000 0.00000 -3.14159 D6 -1.04045 -0.00004 -0.00023 0.00000 -0.00023 -1.04068 D7 3.10755 0.00049 -0.00065 0.00000 -0.00065 3.10690 D8 -1.07450 0.00047 -0.00087 0.00000 -0.00087 -1.07537 D9 1.02664 0.00045 -0.00110 0.00000 -0.00110 1.02554 D10 -1.02664 -0.00043 0.00110 0.00000 0.00110 -1.02554 D11 1.07450 -0.00045 0.00087 0.00000 0.00087 1.07537 D12 -3.10755 -0.00047 0.00065 0.00000 0.00065 -3.10690 D13 3.10904 -0.00140 -0.00447 0.00000 -0.00447 3.10457 D14 -1.08230 -0.00160 -0.00399 0.00000 -0.00399 -1.08629 D15 1.00722 -0.00119 -0.00360 0.00000 -0.00360 1.00362 D16 1.07877 -0.00011 0.00169 0.00000 0.00169 1.08045 D17 -3.11257 -0.00030 0.00217 0.00000 0.00217 -3.11040 D18 -1.02305 0.00011 0.00256 0.00000 0.00256 -1.02049 D19 -1.07554 0.00097 0.00082 0.00000 0.00082 -1.07472 D20 1.01631 0.00078 0.00130 0.00000 0.00130 1.01761 D21 3.10583 0.00118 0.00169 0.00000 0.00169 3.10752 D22 -1.00722 0.00122 0.00360 0.00000 0.00360 -1.00362 D23 1.08230 0.00161 0.00399 0.00000 0.00399 1.08629 D24 -3.10904 0.00141 0.00447 0.00000 0.00447 -3.10457 D25 1.02305 -0.00009 -0.00256 0.00000 -0.00256 1.02049 D26 3.11257 0.00030 -0.00217 0.00000 -0.00217 3.11040 D27 -1.07877 0.00011 -0.00169 0.00000 -0.00169 -1.08045 D28 -3.10583 -0.00121 -0.00169 0.00000 -0.00169 -3.10752 D29 -1.01631 -0.00082 -0.00130 0.00000 -0.00130 -1.01761 D30 1.07554 -0.00102 -0.00082 0.00000 -0.00082 1.07472 D31 -1.96551 -0.00119 -0.02343 0.00000 -0.02384 -1.98935 D32 1.96551 0.00120 0.02343 0.00000 0.02384 1.98935 D33 0.85024 -0.00033 0.00122 0.00000 0.00116 0.85140 D34 2.93631 -0.00031 -0.00058 0.00000 -0.00064 2.93567 D35 -1.23313 -0.00031 0.00184 0.00000 0.00178 -1.23135 D36 3.12330 0.00021 0.00251 0.00000 0.00257 3.12587 D37 -1.07382 0.00023 0.00071 0.00000 0.00078 -1.07304 D38 1.03993 0.00023 0.00313 0.00000 0.00319 1.04312 D39 -2.93631 0.00029 0.00058 0.00000 0.00064 -2.93567 D40 -0.85024 0.00031 -0.00122 0.00000 -0.00116 -0.85140 D41 1.23313 0.00030 -0.00184 0.00000 -0.00178 1.23135 D42 1.07382 -0.00022 -0.00071 0.00000 -0.00078 1.07304 D43 -3.12330 -0.00020 -0.00251 0.00000 -0.00257 -3.12587 D44 -1.03993 -0.00021 -0.00313 0.00000 -0.00319 -1.04312 Item Value Threshold Converged? Maximum Force 0.013635 0.000002 NO RMS Force 0.001888 0.000001 NO Maximum Displacement 0.330521 0.000006 NO RMS Displacement 0.120058 0.000004 NO Predicted change in Energy=-7.328016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532907 -0.001001 -0.041008 2 8 0 -0.634279 -0.000928 -1.157681 3 1 0 0.270755 -0.002948 -0.800622 4 8 0 1.873529 0.000788 0.150142 5 6 0 2.644651 1.179308 -0.038903 6 1 0 1.975284 2.023071 0.105385 7 1 0 3.458239 1.223750 0.689833 8 1 0 3.060713 1.209942 -1.049455 9 6 0 2.648447 -1.175696 -0.036046 10 1 0 3.462171 -1.215749 0.692792 11 1 0 1.981802 -2.021260 0.110290 12 1 0 3.064608 -1.207441 -1.046524 13 6 0 -2.928165 0.002204 -0.643196 14 1 0 -3.064429 -0.880933 -1.267064 15 1 0 -3.687497 0.002371 0.139890 16 1 0 -3.061450 0.887565 -1.264552 17 6 0 -1.298469 1.251394 0.799089 18 1 0 -1.995552 1.297253 1.637674 19 1 0 -0.282335 1.250394 1.198810 20 1 0 -1.432001 2.140386 0.182283 21 6 0 -1.302694 -1.256559 0.795527 22 1 0 -1.439217 -2.143340 0.176199 23 1 0 -0.286564 -1.260119 1.195245 24 1 0 -1.999932 -1.302451 1.633982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433350 0.000000 3 H 1.957093 0.972925 0.000000 4 O 3.411796 2.828340 1.863559 0.000000 5 C 4.341097 3.660056 2.759226 1.421013 0.000000 6 H 4.052863 3.535778 2.798396 2.025336 1.086649 7 H 5.190924 4.654230 3.726433 2.073213 1.093141 8 H 4.856408 3.889844 3.052358 2.076173 1.093281 9 C 4.343231 3.662572 2.759227 1.421013 2.355010 10 H 5.192772 4.656280 3.726433 2.073213 2.634390 11 H 4.056787 3.540250 2.798397 2.025336 3.271890 12 H 4.858365 3.892274 3.052358 2.076173 2.624545 13 C 1.519666 2.350876 3.202795 4.866791 5.727742 14 H 2.150128 2.586890 3.480212 5.212421 6.192460 15 H 2.162173 3.317505 4.068458 5.561036 6.443077 16 H 2.150128 2.586890 3.480206 5.209774 5.843537 17 C 1.526177 2.416279 2.568056 3.470838 4.031826 18 H 2.171975 3.369324 3.573787 4.343197 4.935211 19 H 2.160340 2.691231 2.423738 2.703511 3.178716 20 H 2.155360 2.648979 2.908498 3.937694 4.194244 21 C 1.526176 2.416279 2.568068 3.476469 4.712882 22 H 2.155360 2.648979 2.908515 3.946169 5.269178 23 H 2.160340 2.691231 2.423750 2.710743 4.008235 24 H 2.171975 3.369325 3.573796 4.347863 5.525380 6 7 8 9 10 6 H 0.000000 7 H 1.783157 0.000000 8 H 1.781289 1.784193 0.000000 9 C 3.271890 2.634390 2.624544 0.000000 10 H 3.611901 2.439504 3.013399 1.093141 0.000000 11 H 4.044339 3.611901 3.598573 1.086650 1.783157 12 H 3.598573 3.013399 2.417388 1.093281 1.784193 13 C 5.356126 6.637417 6.122935 5.731900 6.641134 14 H 5.976249 7.127716 6.475837 5.851430 6.822729 15 H 6.012612 7.270196 6.957809 6.446936 7.273738 16 H 5.341797 6.814616 6.134417 6.194287 7.128306 17 C 3.434264 4.758043 4.735113 4.708117 5.363001 18 H 4.317668 5.536032 5.726613 5.521190 6.082328 19 H 2.624776 3.775138 4.028933 4.000034 4.512121 20 H 3.410171 5.001227 4.750513 5.262520 5.956271 21 C 4.688007 5.369320 5.341059 4.038510 4.766147 22 H 5.387283 5.965417 5.744223 4.205993 5.015067 23 H 4.133169 4.522013 4.726960 3.183943 3.782518 24 H 5.403522 6.088082 6.254844 4.940899 5.543277 11 12 13 14 15 11 H 0.000000 12 H 1.781289 0.000000 13 C 5.363760 6.126928 0.000000 14 H 5.353680 6.141689 1.089821 0.000000 15 H 6.019710 6.961476 1.090783 1.774249 0.000000 16 H 5.982127 6.478053 1.089821 1.768502 1.774249 17 C 4.684537 5.337471 2.509296 3.454622 2.775258 18 H 5.400442 6.251690 2.783754 3.784771 2.604372 19 H 4.124914 4.720647 3.457077 4.285223 3.778095 20 H 5.383170 5.739111 2.737105 3.727438 3.108081 21 C 3.441254 4.740136 2.509296 2.738445 2.775257 22 H 3.423831 4.759769 2.737104 2.513562 3.108080 23 H 2.627156 4.032203 3.457077 3.731391 3.778095 24 H 4.323485 5.730942 2.783753 3.118797 2.604371 16 17 18 19 20 16 H 0.000000 17 C 2.738446 0.000000 18 H 3.118797 1.091445 0.000000 19 H 3.731391 1.091928 1.769155 0.000000 20 H 2.513563 1.090223 1.773873 1.774019 0.000000 21 C 3.454622 2.507959 2.776908 2.736528 3.454276 22 H 3.727437 3.454276 3.779299 3.728478 4.283736 23 H 4.285223 2.736528 3.107496 2.510519 3.728478 24 H 3.784770 2.776909 2.599710 3.107496 3.779299 21 22 23 24 21 C 0.000000 22 H 1.090223 0.000000 23 H 1.091928 1.774019 0.000000 24 H 1.091445 1.773873 1.769155 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.523258 -0.000145 -0.005675 2 8 0 -0.642962 0.000772 -1.136855 3 1 0 0.267774 -0.002129 -0.794607 4 8 0 1.885843 -0.000324 0.129893 5 6 0 2.654405 1.178022 -0.070336 6 1 0 1.987928 2.021958 0.085828 7 1 0 3.479794 1.221196 0.645085 8 1 0 3.053946 1.209623 -1.087504 9 6 0 2.656996 -1.176986 -0.070274 10 1 0 3.482478 -1.218306 0.645149 11 1 0 1.992378 -2.022379 0.085935 12 1 0 3.056606 -1.207763 -1.087440 13 6 0 -2.928150 0.004478 -0.585023 14 1 0 -3.075039 -0.877860 -1.207609 15 1 0 -3.674609 0.004118 0.210344 16 1 0 -3.071081 0.890632 -1.203094 17 6 0 -1.274485 1.251147 0.831938 18 1 0 -1.957774 1.296382 1.681834 19 1 0 -0.251968 1.249160 1.215033 20 1 0 -1.417586 2.140927 0.218424 21 6 0 -1.280099 -1.256798 0.825537 22 1 0 -1.427175 -2.142785 0.207490 23 1 0 -0.257587 -1.261345 1.208624 24 1 0 -1.963594 -1.303313 1.675198 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1633257 0.9094011 0.8406481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.3079798358 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000918 -0.007366 0.000116 Ang= -0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000225 0.009210 -0.000031 Ang= 1.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678699477 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0056 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 0.003770640 0.000007780 -0.004929473 2 8 0.000807697 -0.000038049 0.005472319 3 1 -0.004883174 0.000057541 -0.001407971 4 8 0.009458665 -0.000025374 -0.001843112 5 6 -0.004540665 -0.005594866 0.001238784 6 1 0.000186826 0.000695648 -0.000131812 7 1 0.000121808 0.000245015 -0.000103897 8 1 0.000189177 0.000175186 -0.000003460 9 6 -0.004550451 0.005595949 0.001233105 10 1 0.000123776 -0.000251077 -0.000105693 11 1 0.000198749 -0.000699274 -0.000127598 12 1 0.000193743 -0.000175604 -0.000003610 13 6 -0.000063394 -0.000004197 0.000892200 14 1 -0.000041328 0.000127890 0.000042812 15 1 0.000151553 0.000000468 -0.000241061 16 1 -0.000039255 -0.000127880 0.000044298 17 6 -0.000457517 -0.000105325 0.000136666 18 1 0.000163486 0.000069431 -0.000240463 19 1 -0.000232826 -0.000254590 -0.000018992 20 1 -0.000021966 -0.000055686 0.000113306 21 6 -0.000470051 0.000109872 0.000117324 22 1 -0.000016785 0.000058589 0.000117152 23 1 -0.000219749 0.000255841 -0.000013902 24 1 0.000171042 -0.000067287 -0.000236923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009458665 RMS 0.002034609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006041153 RMS 0.001070990 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00404 0.00405 0.00501 Eigenvalues --- 0.01112 0.01185 0.01340 0.01344 0.02458 Eigenvalues --- 0.04372 0.05200 0.05616 0.05617 0.05703 Eigenvalues --- 0.05728 0.05730 0.05825 0.06417 0.06590 Eigenvalues --- 0.07640 0.07678 0.08062 0.08066 0.11828 Eigenvalues --- 0.14315 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16105 0.16379 0.17234 0.19219 0.24288 Eigenvalues --- 0.29675 0.29963 0.30393 0.34418 0.34429 Eigenvalues --- 0.34437 0.34462 0.34593 0.34601 0.34620 Eigenvalues --- 0.34637 0.34700 0.34760 0.34772 0.34810 Eigenvalues --- 0.34820 0.35240 0.35274 0.40354 0.41523 Eigenvalues --- 0.51282 RFO step: Lambda=-1.33933479D-03 EMin= 2.29896932D-03 Quartic linear search produced a step of -0.02753. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.08424394 RMS(Int)= 0.00205704 Iteration 2 RMS(Cart)= 0.00488600 RMS(Int)= 0.00010668 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00010666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70864 -0.00497 0.00026 -0.02897 -0.02871 2.67993 R2 2.87175 -0.00030 0.00002 -0.00205 -0.00204 2.86972 R3 2.88406 -0.00038 0.00006 -0.00532 -0.00527 2.87879 R4 2.88406 -0.00038 0.00006 -0.00534 -0.00528 2.87877 R5 1.83856 -0.00372 0.00015 -0.01635 -0.01620 1.82236 R6 3.52162 0.00126 -0.00010 0.02372 0.02361 3.54523 R7 2.68533 -0.00604 0.00028 -0.03141 -0.03114 2.65419 R8 2.68533 -0.00603 0.00028 -0.03140 -0.03112 2.65420 R9 2.05347 0.00041 -0.00002 0.00210 0.00208 2.05555 R10 2.06574 0.00003 0.00001 -0.00047 -0.00046 2.06527 R11 2.06600 0.00008 0.00001 -0.00045 -0.00045 2.06555 R12 2.06574 0.00003 0.00001 -0.00047 -0.00046 2.06527 R13 2.05347 0.00040 -0.00002 0.00209 0.00207 2.05554 R14 2.06600 0.00008 0.00001 -0.00045 -0.00044 2.06556 R15 2.05946 -0.00012 0.00001 -0.00107 -0.00106 2.05841 R16 2.06128 -0.00028 0.00001 -0.00165 -0.00164 2.05964 R17 2.05946 -0.00012 0.00001 -0.00107 -0.00106 2.05840 R18 2.06253 -0.00029 0.00002 -0.00213 -0.00211 2.06042 R19 2.06345 -0.00022 0.00000 -0.00039 -0.00040 2.06305 R20 2.06022 -0.00011 0.00001 -0.00116 -0.00115 2.05908 R21 2.06022 -0.00011 0.00001 -0.00117 -0.00116 2.05906 R22 2.06345 -0.00021 0.00000 -0.00037 -0.00037 2.06308 R23 2.06253 -0.00029 0.00002 -0.00214 -0.00212 2.06042 A1 1.84097 0.00020 -0.00014 0.01305 0.01291 1.85389 A2 1.90975 0.00010 0.00005 -0.00217 -0.00213 1.90761 A3 1.90975 0.00008 0.00005 -0.00226 -0.00222 1.90753 A4 1.93631 -0.00017 0.00000 -0.00201 -0.00202 1.93429 A5 1.93631 -0.00016 0.00000 -0.00197 -0.00198 1.93433 A6 1.92859 -0.00004 0.00003 -0.00397 -0.00395 1.92464 A7 1.87264 0.00151 0.00005 0.00283 0.00288 1.87552 A8 1.98287 -0.00047 0.00003 -0.00260 -0.00250 1.98037 A9 1.98287 -0.00042 0.00003 -0.00232 -0.00221 1.98065 A10 1.95334 0.00124 -0.00005 0.00874 0.00828 1.96162 A11 1.86716 0.00082 -0.00010 0.01181 0.01169 1.87885 A12 1.92721 0.00024 0.00002 -0.00024 -0.00024 1.92697 A13 1.93127 0.00011 0.00004 -0.00237 -0.00234 1.92893 A14 1.91599 -0.00041 0.00001 -0.00221 -0.00222 1.91377 A15 1.91283 -0.00043 0.00002 -0.00356 -0.00354 1.90928 A16 1.90903 -0.00032 0.00002 -0.00320 -0.00319 1.90584 A17 1.92721 0.00024 0.00002 -0.00023 -0.00022 1.92698 A18 1.86715 0.00083 -0.00010 0.01187 0.01175 1.87891 A19 1.93127 0.00012 0.00004 -0.00237 -0.00234 1.92894 A20 1.91599 -0.00042 0.00001 -0.00225 -0.00226 1.91372 A21 1.90903 -0.00033 0.00002 -0.00324 -0.00323 1.90580 A22 1.91283 -0.00043 0.00002 -0.00357 -0.00355 1.90928 A23 1.91764 0.00007 0.00000 0.00026 0.00026 1.91790 A24 1.93335 0.00006 -0.00002 0.00203 0.00201 1.93536 A25 1.91764 0.00006 0.00000 0.00023 0.00023 1.91787 A26 1.90081 -0.00006 0.00001 -0.00080 -0.00080 1.90001 A27 1.89299 -0.00008 0.00001 -0.00099 -0.00098 1.89201 A28 1.90081 -0.00006 0.00001 -0.00080 -0.00080 1.90001 A29 1.93832 0.00009 0.00000 0.00033 0.00032 1.93864 A30 1.92165 -0.00030 0.00003 -0.00345 -0.00342 1.91823 A31 1.91654 0.00013 -0.00002 0.00256 0.00253 1.91908 A32 1.88928 0.00004 0.00000 0.00012 0.00011 1.88939 A33 1.89885 -0.00009 0.00000 -0.00005 -0.00006 1.89879 A34 1.89846 0.00014 0.00001 0.00050 0.00051 1.89897 A35 1.91654 0.00013 -0.00002 0.00259 0.00256 1.91911 A36 1.92165 -0.00031 0.00003 -0.00348 -0.00345 1.91820 A37 1.93832 0.00009 0.00000 0.00035 0.00034 1.93866 A38 1.89846 0.00013 0.00001 0.00048 0.00049 1.89895 A39 1.89885 -0.00009 0.00000 -0.00002 -0.00002 1.89883 A40 1.88928 0.00004 0.00000 0.00008 0.00008 1.88935 A41 3.00206 0.00155 0.00322 0.12304 0.12642 3.12848 A42 3.06076 0.00080 0.00183 0.05404 0.05596 3.11672 D1 3.14158 0.00001 0.00000 0.00078 0.00078 -3.14083 D2 1.05766 0.00005 0.00005 -0.00305 -0.00300 1.05466 D3 -1.05769 -0.00002 -0.00005 0.00461 0.00456 -1.05313 D4 1.04068 -0.00001 0.00001 -0.00049 -0.00048 1.04019 D5 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D6 -1.04068 0.00000 -0.00001 0.00043 0.00042 -1.04026 D7 3.10690 0.00014 -0.00001 0.00350 0.00349 3.11039 D8 -1.07537 0.00014 -0.00002 0.00397 0.00395 -1.07142 D9 1.02554 0.00015 -0.00003 0.00442 0.00440 1.02994 D10 -1.02554 -0.00015 0.00003 -0.00440 -0.00438 -1.02992 D11 1.07537 -0.00014 0.00002 -0.00394 -0.00392 1.07145 D12 -3.10690 -0.00013 0.00001 -0.00349 -0.00347 -3.11038 D13 3.10457 0.00002 -0.00010 0.00256 0.00245 3.10702 D14 -1.08629 -0.00007 -0.00009 0.00066 0.00057 -1.08572 D15 1.00362 -0.00001 -0.00008 0.00073 0.00065 1.00427 D16 1.08045 -0.00019 0.00004 -0.01086 -0.01082 1.06964 D17 -3.11040 -0.00028 0.00005 -0.01276 -0.01271 -3.12311 D18 -1.02049 -0.00022 0.00006 -0.01269 -0.01263 -1.03312 D19 -1.07472 0.00016 0.00002 -0.00413 -0.00412 -1.07884 D20 1.01761 0.00007 0.00003 -0.00603 -0.00600 1.01161 D21 3.10752 0.00013 0.00004 -0.00596 -0.00592 3.10160 D22 -1.00362 0.00002 0.00008 -0.00080 -0.00071 -1.00433 D23 1.08629 0.00007 0.00009 -0.00075 -0.00065 1.08563 D24 -3.10457 -0.00002 0.00010 -0.00270 -0.00259 -3.10716 D25 1.02049 0.00022 -0.00006 0.01260 0.01254 1.03303 D26 3.11040 0.00028 -0.00005 0.01265 0.01259 3.12299 D27 -1.08045 0.00019 -0.00004 0.01070 0.01065 -1.06980 D28 -3.10752 -0.00014 -0.00004 0.00585 0.00581 -3.10171 D29 -1.01761 -0.00008 -0.00003 0.00590 0.00587 -1.01175 D30 1.07472 -0.00017 -0.00002 0.00395 0.00393 1.07865 D31 -1.98935 0.00018 -0.00053 -0.01367 -0.01353 -2.00288 D32 1.98935 -0.00016 0.00053 0.01769 0.01754 2.00689 D33 0.85140 -0.00013 0.00003 -0.00652 -0.00640 0.84500 D34 2.93567 0.00000 -0.00001 -0.00224 -0.00215 2.93353 D35 -1.23135 -0.00017 0.00004 -0.00801 -0.00787 -1.23921 D36 3.12587 -0.00001 0.00006 -0.00414 -0.00419 3.12167 D37 -1.07304 0.00012 0.00001 0.00014 0.00006 -1.07299 D38 1.04312 -0.00005 0.00007 -0.00563 -0.00566 1.03746 D39 -2.93567 -0.00001 0.00001 0.00214 0.00204 -2.93363 D40 -0.85140 0.00012 -0.00003 0.00641 0.00629 -0.84511 D41 1.23135 0.00016 -0.00004 0.00794 0.00779 1.23914 D42 1.07304 -0.00011 -0.00001 -0.00010 -0.00002 1.07303 D43 -3.12587 0.00002 -0.00006 0.00418 0.00423 -3.12164 D44 -1.04312 0.00007 -0.00007 0.00570 0.00573 -1.03739 Item Value Threshold Converged? Maximum Force 0.006041 0.000002 NO RMS Force 0.001071 0.000001 NO Maximum Displacement 0.267538 0.000006 NO RMS Displacement 0.083133 0.000004 NO Predicted change in Energy=-6.257815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554099 0.002368 -0.017692 2 8 0 -0.598266 0.005291 -1.065330 3 1 0 0.276304 0.011056 -0.659047 4 8 0 1.958757 -0.002641 0.170859 5 6 0 2.706371 1.163532 -0.061159 6 1 0 2.058858 2.015061 0.135875 7 1 0 3.573009 1.199200 0.603738 8 1 0 3.047810 1.199637 -1.098879 9 6 0 2.697335 -1.170567 -0.080528 10 1 0 3.563609 -1.224016 0.583651 11 1 0 2.043272 -2.020245 0.102341 12 1 0 3.038612 -1.192063 -1.118708 13 6 0 -2.917140 -0.007814 -0.687115 14 1 0 -3.015825 -0.893640 -1.313266 15 1 0 -3.714822 -0.010641 0.055591 16 1 0 -3.026611 0.873285 -1.318120 17 6 0 -1.376175 1.255794 0.829648 18 1 0 -2.120760 1.300420 1.624892 19 1 0 -0.385485 1.256873 1.288323 20 1 0 -1.475303 2.143592 0.205749 21 6 0 -1.360814 -1.244089 0.836519 22 1 0 -1.449110 -2.136475 0.217567 23 1 0 -0.370129 -1.230507 1.295038 24 1 0 -2.104694 -1.293410 1.632144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418158 0.000000 3 H 1.939533 0.964351 0.000000 4 O 3.517917 2.840175 1.876054 0.000000 5 C 4.416084 3.642871 2.755158 1.404535 0.000000 6 H 4.138596 3.541522 2.797398 2.020487 1.087749 7 H 5.301492 4.648735 3.724859 2.058547 1.092896 8 H 4.876472 3.836855 3.047527 2.060034 1.093044 9 C 4.410716 3.635033 2.755414 1.404544 2.334197 10 H 5.296845 4.642363 3.725060 2.058568 2.617445 11 H 4.128735 3.527602 2.797869 2.020535 3.256205 12 H 4.871539 3.829280 3.047807 2.060047 2.603387 13 C 1.518589 2.349552 3.193623 4.950810 5.778213 14 H 2.148949 2.591166 3.476290 5.267160 6.208321 15 H 2.162004 3.312044 4.054659 5.674755 6.528708 16 H 2.148930 2.591173 3.476646 5.276192 5.876332 17 C 1.523390 2.399967 2.548778 3.624836 4.179621 18 H 2.168900 3.351514 3.553133 4.522681 5.114950 19 H 2.155253 2.674213 2.404636 2.886274 3.374817 20 H 2.154293 2.637644 2.892008 4.049729 4.303273 21 C 1.523381 2.399888 2.547992 3.606086 4.810870 22 H 2.154302 2.637597 2.890915 4.021068 5.313733 23 H 2.155232 2.674056 2.403705 2.862716 4.127414 24 H 2.168906 3.351465 3.552511 4.507003 5.661288 6 7 8 9 10 6 H 0.000000 7 H 1.782464 0.000000 8 H 1.779764 1.781780 0.000000 9 C 3.256181 2.617408 2.603409 0.000000 10 H 3.599500 2.423318 2.995171 1.092896 0.000000 11 H 4.035476 3.599489 3.580456 1.087746 1.782432 12 H 3.580439 2.995087 2.391800 1.093047 1.781761 13 C 5.434141 6.726456 6.099845 5.765611 6.715214 14 H 6.026023 7.174093 6.418367 5.851199 6.855391 15 H 6.119256 7.407878 6.966402 6.517646 7.397748 16 H 5.411076 6.881478 6.087130 6.202623 7.172615 17 C 3.585702 4.954660 4.826386 4.827953 5.532760 18 H 4.494118 5.785500 5.843219 5.676996 6.306268 19 H 2.806741 4.017668 4.182047 4.155719 4.716643 20 H 3.537187 5.151284 4.801213 5.336339 6.072415 21 C 4.775680 5.510577 5.399401 4.161125 4.930952 22 H 5.435785 6.041319 5.751952 4.267885 5.108224 23 H 4.216319 4.682917 4.828948 3.362307 3.997550 24 H 5.524488 6.285462 6.342086 5.099786 5.764877 11 12 13 14 15 11 H 0.000000 12 H 1.779761 0.000000 13 C 5.410989 6.087667 0.000000 14 H 5.372862 6.064908 1.089261 0.000000 15 H 6.098880 6.955832 1.089916 1.772583 0.000000 16 H 6.007824 6.410332 1.089260 1.766965 1.772580 17 C 4.791036 5.410955 2.504366 3.449724 2.769890 18 H 5.539327 6.352868 2.773279 3.774627 2.592801 19 H 4.247931 4.849281 3.451241 4.279212 3.769709 20 H 5.452394 5.766819 2.739461 3.728993 3.111063 21 C 3.567806 4.814620 2.504394 2.735589 2.769945 22 H 3.496215 4.776734 2.739481 2.518468 3.111086 23 H 2.805480 4.176980 3.451256 3.730473 3.769784 24 H 4.480425 5.833614 2.773408 3.108925 2.592977 16 17 18 19 20 16 H 0.000000 17 C 2.735536 0.000000 18 H 3.108751 1.090327 0.000000 19 H 3.730446 1.091719 1.768151 0.000000 20 H 2.518415 1.089616 1.772435 1.773680 0.000000 21 C 3.449728 2.499940 2.770122 2.722170 3.447806 22 H 3.729008 3.447818 3.774112 3.713843 4.280163 23 H 4.279186 2.722206 3.095013 2.487437 3.713826 24 H 3.774726 2.770051 2.593889 3.094808 3.774085 21 22 23 24 21 C 0.000000 22 H 1.089610 0.000000 23 H 1.091733 1.773674 0.000000 24 H 1.090325 1.772450 1.768138 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.554092 0.000304 -0.011639 2 8 0 -0.602344 -0.004165 -1.062984 3 1 0 0.273792 0.005833 -0.660172 4 8 0 1.959475 0.000670 0.163252 5 6 0 2.704864 1.165756 -0.081061 6 1 0 2.057160 2.018134 0.111632 7 1 0 3.574039 1.207732 0.580144 8 1 0 3.042223 1.193874 -1.120361 9 6 0 2.698387 -1.168432 -0.081599 10 1 0 3.567298 -1.215577 0.579607 11 1 0 2.046000 -2.017327 0.110654 12 1 0 3.035648 -1.197917 -1.120895 13 6 0 -2.919713 -0.016767 -0.675640 14 1 0 -3.019832 -0.907717 -1.294248 15 1 0 -3.714497 -0.014486 0.070168 16 1 0 -3.032632 0.859099 -1.313288 17 6 0 -1.374289 1.260711 0.824880 18 1 0 -2.115826 1.310925 1.622636 19 1 0 -0.381825 1.266573 1.279667 20 1 0 -1.476845 2.143344 0.194244 21 6 0 -1.356080 -1.239018 0.851822 22 1 0 -1.445774 -2.136457 0.240424 23 1 0 -0.363635 -1.220654 1.306351 24 1 0 -2.096803 -1.282743 1.650712 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1891601 0.8802920 0.8167917 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0104664644 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.67D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004529 0.005875 -0.000637 Ang= 0.85 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678833444 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0053 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 -0.001003685 -0.000028147 0.000602960 2 8 -0.001684972 0.000075429 -0.004129706 3 1 0.003693182 -0.000132120 0.000258678 4 8 -0.004099186 0.000094214 0.002072012 5 6 0.000326370 0.001919768 -0.000237562 6 1 0.000275430 -0.000097941 -0.000071674 7 1 0.000898156 0.000838349 0.000183812 8 1 0.000759636 0.000871869 -0.000657410 9 6 0.000282672 -0.001960527 -0.000292798 10 1 0.000889207 -0.000824343 0.000179465 11 1 0.000240172 0.000117607 -0.000077440 12 1 0.000738446 -0.000863721 -0.000669057 13 6 -0.000186574 0.000008420 -0.000319798 14 1 -0.000106273 -0.000265065 -0.000245897 15 1 0.000003133 -0.000001103 0.000190778 16 1 -0.000114218 0.000264352 -0.000253143 17 6 -0.000603362 0.000819799 0.001284368 18 1 -0.000124105 0.000300846 0.000463783 19 1 0.000240999 0.000239590 0.000134709 20 1 0.000023058 0.000192127 -0.000161937 21 6 -0.000539548 -0.000812420 0.001362536 22 1 0.000007963 -0.000202410 -0.000175087 23 1 0.000228105 -0.000247379 0.000106307 24 1 -0.000144607 -0.000307194 0.000452102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129706 RMS 0.001038632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004265410 RMS 0.000947874 Search for a local minimum. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.34D-04 DEPred=-6.26D-04 R= 2.14D-01 Trust test= 2.14D-01 RLast= 1.59D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00405 0.00405 0.00501 Eigenvalues --- 0.01183 0.01339 0.01344 0.02124 0.02509 Eigenvalues --- 0.04407 0.05324 0.05615 0.05617 0.05688 Eigenvalues --- 0.05734 0.05760 0.05822 0.06488 0.06571 Eigenvalues --- 0.07691 0.07714 0.07993 0.07994 0.11892 Eigenvalues --- 0.14625 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.16245 0.16504 0.17979 0.19501 0.29675 Eigenvalues --- 0.29752 0.30387 0.34098 0.34418 0.34428 Eigenvalues --- 0.34437 0.34593 0.34601 0.34616 0.34682 Eigenvalues --- 0.34694 0.34760 0.34767 0.34810 0.34812 Eigenvalues --- 0.35240 0.35252 0.40345 0.41522 0.42642 Eigenvalues --- 0.54346 RFO step: Lambda=-9.32529852D-05 EMin= 2.29996566D-03 Quartic linear search produced a step of -0.41884. Iteration 1 RMS(Cart)= 0.04702508 RMS(Int)= 0.00065121 Iteration 2 RMS(Cart)= 0.00179836 RMS(Int)= 0.00002080 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67993 0.00411 0.01202 -0.00177 0.01026 2.69019 R2 2.86972 0.00064 0.00085 0.00063 0.00149 2.87120 R3 2.87879 0.00218 0.00221 0.00329 0.00549 2.88428 R4 2.87877 0.00221 0.00221 0.00332 0.00554 2.88431 R5 1.82236 0.00392 0.00679 -0.00007 0.00672 1.82908 R6 3.54523 0.00047 -0.00989 0.01618 0.00629 3.55152 R7 2.65419 0.00427 0.01304 -0.00286 0.01019 2.66437 R8 2.65420 0.00422 0.01304 -0.00291 0.01013 2.66433 R9 2.05555 -0.00025 -0.00087 0.00025 -0.00062 2.05493 R10 2.06527 0.00085 0.00019 0.00143 0.00163 2.06690 R11 2.06555 0.00089 0.00019 0.00156 0.00175 2.06731 R12 2.06527 0.00085 0.00019 0.00144 0.00163 2.06691 R13 2.05554 -0.00025 -0.00087 0.00025 -0.00062 2.05493 R14 2.06556 0.00088 0.00019 0.00155 0.00174 2.06730 R15 2.05841 0.00037 0.00044 0.00037 0.00081 2.05922 R16 2.05964 0.00013 0.00069 -0.00026 0.00042 2.06007 R17 2.05840 0.00037 0.00044 0.00038 0.00082 2.05922 R18 2.06042 0.00044 0.00089 0.00020 0.00109 2.06151 R19 2.06305 0.00028 0.00017 0.00017 0.00033 2.06338 R20 2.05908 0.00025 0.00048 0.00018 0.00067 2.05974 R21 2.05906 0.00026 0.00049 0.00021 0.00069 2.05976 R22 2.06308 0.00025 0.00015 0.00014 0.00030 2.06337 R23 2.06042 0.00044 0.00089 0.00021 0.00110 2.06151 A1 1.85389 -0.00051 -0.00541 -0.00039 -0.00579 1.84810 A2 1.90761 0.00039 0.00089 0.00413 0.00501 1.91262 A3 1.90753 0.00041 0.00093 0.00414 0.00506 1.91259 A4 1.93429 0.00001 0.00085 -0.00296 -0.00211 1.93218 A5 1.93433 0.00000 0.00083 -0.00295 -0.00211 1.93222 A6 1.92464 -0.00028 0.00165 -0.00168 -0.00004 1.92461 A7 1.87552 0.00094 -0.00121 0.00738 0.00617 1.88170 A8 1.98037 -0.00033 0.00105 -0.00086 0.00017 1.98054 A9 1.98065 -0.00047 0.00093 -0.00137 -0.00046 1.98019 A10 1.96162 0.00100 -0.00347 0.00697 0.00358 1.96519 A11 1.87885 -0.00024 -0.00490 0.00199 -0.00290 1.87594 A12 1.92697 0.00108 0.00010 0.00464 0.00474 1.93170 A13 1.92893 0.00126 0.00098 0.00483 0.00580 1.93474 A14 1.91377 -0.00057 0.00093 -0.00364 -0.00270 1.91107 A15 1.90928 -0.00057 0.00148 -0.00367 -0.00218 1.90710 A16 1.90584 -0.00098 0.00134 -0.00419 -0.00287 1.90297 A17 1.92698 0.00106 0.00009 0.00458 0.00467 1.93166 A18 1.87891 -0.00029 -0.00492 0.00183 -0.00308 1.87582 A19 1.92894 0.00126 0.00098 0.00483 0.00580 1.93474 A20 1.91372 -0.00053 0.00095 -0.00352 -0.00256 1.91116 A21 1.90580 -0.00096 0.00135 -0.00411 -0.00277 1.90303 A22 1.90928 -0.00055 0.00148 -0.00366 -0.00217 1.90711 A23 1.91790 0.00014 -0.00011 0.00076 0.00065 1.91855 A24 1.93536 -0.00026 -0.00084 -0.00071 -0.00155 1.93380 A25 1.91787 0.00015 -0.00010 0.00079 0.00070 1.91857 A26 1.90001 0.00003 0.00033 -0.00020 0.00013 1.90014 A27 1.89201 -0.00010 0.00041 -0.00047 -0.00006 1.89195 A28 1.90001 0.00003 0.00033 -0.00019 0.00015 1.90016 A29 1.93864 0.00051 -0.00013 0.00233 0.00219 1.94083 A30 1.91823 0.00023 0.00143 -0.00035 0.00108 1.91932 A31 1.91908 -0.00018 -0.00106 -0.00020 -0.00126 1.91782 A32 1.88939 -0.00029 -0.00005 -0.00074 -0.00079 1.88860 A33 1.89879 -0.00015 0.00002 -0.00060 -0.00057 1.89822 A34 1.89897 -0.00014 -0.00021 -0.00050 -0.00071 1.89826 A35 1.91911 -0.00020 -0.00107 -0.00029 -0.00137 1.91774 A36 1.91820 0.00024 0.00145 -0.00029 0.00115 1.91935 A37 1.93866 0.00050 -0.00014 0.00232 0.00217 1.94084 A38 1.89895 -0.00014 -0.00021 -0.00051 -0.00072 1.89823 A39 1.89883 -0.00015 0.00001 -0.00067 -0.00066 1.89817 A40 1.88935 -0.00028 -0.00003 -0.00061 -0.00064 1.88871 A41 3.12848 -0.00084 -0.05295 -0.02622 -0.07920 3.04928 A42 3.11672 -0.00028 -0.02344 0.02438 0.00092 3.11764 D1 -3.14083 -0.00002 -0.00033 -0.00061 -0.00094 3.14142 D2 1.05466 0.00005 0.00126 0.00092 0.00219 1.05686 D3 -1.05313 -0.00010 -0.00191 -0.00212 -0.00404 -1.05717 D4 1.04019 0.00003 0.00020 0.00021 0.00041 1.04061 D5 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D6 -1.04026 -0.00002 -0.00018 -0.00017 -0.00035 -1.04061 D7 3.11039 0.00020 -0.00146 0.00333 0.00187 3.11226 D8 -1.07142 0.00017 -0.00166 0.00312 0.00146 -1.06995 D9 1.02994 0.00015 -0.00184 0.00294 0.00110 1.03105 D10 -1.02992 -0.00015 0.00183 -0.00293 -0.00110 -1.03103 D11 1.07145 -0.00018 0.00164 -0.00314 -0.00151 1.06995 D12 -3.11038 -0.00021 0.00145 -0.00332 -0.00187 -3.11224 D13 3.10702 -0.00032 -0.00103 -0.00214 -0.00317 3.10385 D14 -1.08572 -0.00021 -0.00024 -0.00180 -0.00204 -1.08776 D15 1.00427 -0.00035 -0.00027 -0.00276 -0.00303 1.00123 D16 1.06964 0.00006 0.00453 -0.00242 0.00211 1.07174 D17 -3.12311 0.00017 0.00532 -0.00209 0.00324 -3.11987 D18 -1.03312 0.00003 0.00529 -0.00305 0.00224 -1.03087 D19 -1.07884 0.00025 0.00172 0.00453 0.00626 -1.07258 D20 1.01161 0.00036 0.00251 0.00487 0.00738 1.01899 D21 3.10160 0.00022 0.00248 0.00391 0.00639 3.10799 D22 -1.00433 0.00034 0.00030 0.00231 0.00260 -1.00172 D23 1.08563 0.00020 0.00027 0.00131 0.00158 1.08721 D24 -3.10716 0.00033 0.00109 0.00184 0.00293 -3.10423 D25 1.03303 -0.00004 -0.00525 0.00261 -0.00264 1.03039 D26 3.12299 -0.00018 -0.00527 0.00161 -0.00367 3.11932 D27 -1.06980 -0.00005 -0.00446 0.00214 -0.00232 -1.07212 D28 -3.10171 -0.00023 -0.00243 -0.00436 -0.00679 -3.10850 D29 -1.01175 -0.00037 -0.00246 -0.00536 -0.00781 -1.01956 D30 1.07865 -0.00024 -0.00164 -0.00482 -0.00647 1.07218 D31 -2.00288 0.00042 0.00567 -0.00271 0.00283 -2.00005 D32 2.00689 -0.00050 -0.00735 -0.01339 -0.02061 1.98628 D33 0.84500 0.00004 0.00268 -0.00417 -0.00151 0.84349 D34 2.93353 -0.00017 0.00090 -0.00469 -0.00382 2.92970 D35 -1.23921 0.00014 0.00329 -0.00371 -0.00042 -1.23964 D36 3.12167 -0.00001 0.00176 -0.00048 0.00130 3.12297 D37 -1.07299 -0.00022 -0.00002 -0.00101 -0.00102 -1.07401 D38 1.03746 0.00009 0.00237 -0.00002 0.00238 1.03984 D39 -2.93363 0.00021 -0.00086 0.00488 0.00405 -2.92957 D40 -0.84511 0.00001 -0.00263 0.00437 0.00176 -0.84336 D41 1.23914 -0.00011 -0.00326 0.00383 0.00058 1.23972 D42 1.07303 0.00019 0.00001 0.00093 0.00093 1.07396 D43 -3.12164 -0.00002 -0.00177 0.00042 -0.00137 -3.12301 D44 -1.03739 -0.00014 -0.00240 -0.00012 -0.00255 -1.03994 Item Value Threshold Converged? Maximum Force 0.004265 0.000002 NO RMS Force 0.000948 0.000001 NO Maximum Displacement 0.137670 0.000006 NO RMS Displacement 0.047757 0.000004 NO Predicted change in Energy=-1.680960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545893 -0.005103 -0.028911 2 8 0 -0.616210 -0.007156 -1.107004 3 1 0 0.274944 -0.020219 -0.729487 4 8 0 1.931578 0.006824 0.157589 5 6 0 2.675042 1.181674 -0.076676 6 1 0 2.008304 2.026592 0.078425 7 1 0 3.518166 1.249903 0.616715 8 1 0 3.054139 1.204530 -1.102608 9 6 0 2.692377 -1.163882 -0.038523 10 1 0 3.536268 -1.196986 0.656503 11 1 0 2.038078 -2.012992 0.144200 12 1 0 3.071933 -1.214533 -1.063285 13 6 0 -2.924081 0.015786 -0.668176 14 1 0 -3.053042 -0.861589 -1.301431 15 1 0 -3.704052 0.018633 0.093429 16 1 0 -3.032812 0.905871 -1.287338 17 6 0 -1.330525 1.238045 0.830032 18 1 0 -2.055459 1.285729 1.643828 19 1 0 -0.329348 1.221555 1.265472 20 1 0 -1.431710 2.133923 0.217502 21 6 0 -1.359153 -1.266410 0.810052 22 1 0 -1.481205 -2.149815 0.183358 23 1 0 -0.357754 -1.280079 1.245063 24 1 0 -2.084877 -1.310298 1.623362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423586 0.000000 3 H 1.951021 0.967908 0.000000 4 O 3.482489 2.844401 1.879381 0.000000 5 C 4.384862 3.647908 2.762459 1.409925 0.000000 6 H 4.095317 3.525542 2.801196 2.022774 1.087420 7 H 5.257049 4.652362 3.734161 2.067197 1.093757 8 H 4.876098 3.865186 3.059927 2.069477 1.093971 9 C 4.393836 3.664208 2.762133 1.409904 2.345930 10 H 5.264858 4.665697 3.733896 2.067148 2.633872 11 H 4.111743 3.554453 2.800556 2.022667 3.265027 12 H 4.884359 3.880988 3.059567 2.069457 2.621588 13 C 1.519374 2.349333 3.199815 4.925383 5.749726 14 H 2.150436 2.589596 3.480017 5.265864 6.203701 15 H 2.161754 3.313076 4.063387 5.636008 6.486482 16 H 2.150451 2.589614 3.479955 5.247978 5.841350 17 C 1.526297 2.410991 2.567657 3.550973 4.107295 18 H 2.173468 3.363044 3.573361 4.443082 5.034740 19 H 2.158726 2.687129 2.426321 2.795490 3.290793 20 H 2.156198 2.646426 2.906852 3.979931 4.225960 21 C 1.526311 2.410972 2.567770 3.588280 4.801472 22 H 2.156162 2.646552 2.907322 4.037183 5.332994 23 H 2.158761 2.686885 2.426191 2.842492 4.123721 24 H 2.173487 3.363043 3.573368 4.473837 5.635325 6 7 8 9 10 6 H 0.000000 7 H 1.781203 0.000000 8 H 1.778875 1.781419 0.000000 9 C 3.265082 2.633937 2.621550 0.000000 10 H 3.613903 2.447279 3.015658 1.093759 0.000000 11 H 4.040229 3.613920 3.597132 1.087420 1.781262 12 H 3.597179 3.015787 2.419447 1.093967 1.781456 13 C 5.378585 6.684051 6.110725 5.773446 6.705348 14 H 5.988558 7.163691 6.450275 5.890345 6.882224 15 H 6.055010 7.345086 6.964912 6.506155 7.363220 16 H 5.341739 6.830746 6.097073 6.214596 7.166124 17 C 3.512051 4.853396 4.791816 4.765227 5.444737 18 H 4.417413 5.667587 5.801509 5.601147 6.197265 19 H 2.742587 3.901930 4.129901 4.064670 4.600344 20 H 3.444497 5.044020 4.767526 5.286697 5.997373 21 C 4.766436 5.491580 5.407491 4.140711 4.898321 22 H 5.443350 6.061319 5.785731 4.294191 5.129014 23 H 4.230053 4.671015 4.829685 3.311253 3.939126 24 H 5.502345 6.241959 6.337567 5.060184 5.704816 11 12 13 14 15 11 H 0.000000 12 H 1.778880 0.000000 13 C 5.422077 6.133676 0.000000 14 H 5.416187 6.139756 1.089693 0.000000 15 H 6.091152 6.983742 1.090140 1.773200 0.000000 16 H 6.023536 6.466391 1.089695 1.767632 1.773210 17 C 4.731500 5.383440 2.505586 3.452341 2.768244 18 H 5.466945 6.314263 2.777161 3.778981 2.593671 19 H 4.162241 4.788146 3.453334 4.283339 3.769527 20 H 5.407560 5.756333 2.738266 3.729473 3.106989 21 C 3.541458 4.811092 2.505630 2.737060 2.768291 22 H 3.522159 4.812477 2.738034 2.516902 3.106655 23 H 2.736617 4.134673 3.453373 3.731534 3.769698 24 H 4.436266 5.815491 2.777392 3.113374 2.593931 16 17 18 19 20 16 H 0.000000 17 C 2.737037 0.000000 18 H 3.113077 1.090902 0.000000 19 H 3.731650 1.091896 1.768256 0.000000 20 H 2.517177 1.089968 1.772823 1.773657 0.000000 21 C 3.452388 2.504698 2.773705 2.730911 3.452339 22 H 3.729296 3.452316 3.776997 3.723423 4.284160 23 H 4.283382 2.731205 3.102352 2.501878 3.723529 24 H 3.779174 2.773530 2.596274 3.101652 3.777000 21 22 23 24 21 C 0.000000 22 H 1.089976 0.000000 23 H 1.091890 1.773641 0.000000 24 H 1.090906 1.772801 1.768326 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.542239 -0.000502 -0.011009 2 8 0 -0.621575 0.011452 -1.096749 3 1 0 0.272651 -0.009836 -0.726948 4 8 0 1.936685 -0.000929 0.146543 5 6 0 2.681526 1.175343 -0.075908 6 1 0 2.018519 2.019599 0.097695 7 1 0 3.530585 1.230624 0.611368 8 1 0 3.052132 1.212905 -1.104506 9 6 0 2.692476 -1.170560 -0.073843 10 1 0 3.542026 -1.216628 0.613508 11 1 0 2.037297 -2.020585 0.101319 12 1 0 3.063340 -1.206516 -1.102401 13 6 0 -2.925637 0.033956 -0.638322 14 1 0 -3.062372 -0.833244 -1.283844 15 1 0 -3.699228 0.027244 0.129738 16 1 0 -3.036975 0.933730 -1.242843 17 6 0 -1.316176 1.228727 0.865048 18 1 0 -2.034170 1.265897 1.685518 19 1 0 -0.311460 1.202825 1.291790 20 1 0 -1.419897 2.134172 0.267184 21 6 0 -1.352126 -1.275039 0.806938 22 1 0 -1.481914 -2.148387 0.167826 23 1 0 -0.347182 -1.298114 1.233294 24 1 0 -2.071175 -1.329420 1.625526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1704798 0.8889034 0.8236320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0758740740 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011605 -0.002216 0.001472 Ang= -1.36 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679003069 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0055 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 0.000084141 0.000051539 -0.000178115 2 8 -0.000544887 -0.000189934 -0.000089688 3 1 -0.000262023 0.000334271 0.000124565 4 8 0.000429525 -0.000202640 0.000236757 5 6 -0.000241102 -0.000090463 0.000009044 6 1 -0.000060281 -0.000068507 -0.000020263 7 1 0.000113675 0.000041170 0.000068509 8 1 0.000122689 0.000017215 -0.000087218 9 6 -0.000178024 0.000183534 0.000052554 10 1 0.000119640 -0.000087738 0.000050426 11 1 0.000011072 0.000019893 -0.000007902 12 1 0.000151242 -0.000025555 -0.000091438 13 6 -0.000109922 -0.000027643 -0.000143122 14 1 -0.000032003 -0.000026385 -0.000052744 15 1 0.000011006 0.000002833 0.000052294 16 1 -0.000016027 0.000026846 -0.000039399 17 6 0.000161067 0.000036190 0.000225399 18 1 -0.000043913 -0.000056986 -0.000060488 19 1 0.000080624 0.000033845 -0.000023298 20 1 0.000002120 0.000052469 -0.000068748 21 6 0.000037985 -0.000051079 0.000068322 22 1 0.000034535 -0.000036458 -0.000041895 23 1 0.000113074 -0.000008164 0.000049070 24 1 0.000015786 0.000071748 -0.000032623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544887 RMS 0.000133493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578832 RMS 0.000117640 Search for a local minimum. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -1.70D-04 DEPred=-1.68D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 2.5227D-01 2.6797D-01 Trust test= 1.01D+00 RLast= 8.93D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 Eigenvalues --- 0.00230 0.00269 0.00405 0.00405 0.00501 Eigenvalues --- 0.01179 0.01322 0.01344 0.01760 0.02458 Eigenvalues --- 0.04439 0.05155 0.05602 0.05603 0.05696 Eigenvalues --- 0.05733 0.05774 0.05815 0.06452 0.06530 Eigenvalues --- 0.07634 0.07655 0.07991 0.07993 0.11942 Eigenvalues --- 0.14843 0.15758 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16076 Eigenvalues --- 0.16165 0.16388 0.17885 0.19487 0.29442 Eigenvalues --- 0.29678 0.30352 0.33939 0.34418 0.34428 Eigenvalues --- 0.34437 0.34590 0.34601 0.34617 0.34625 Eigenvalues --- 0.34690 0.34760 0.34764 0.34805 0.34810 Eigenvalues --- 0.35240 0.35243 0.40221 0.41502 0.42380 Eigenvalues --- 0.53108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.25680087D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97357 0.02643 Iteration 1 RMS(Cart)= 0.11408740 RMS(Int)= 0.00286454 Iteration 2 RMS(Cart)= 0.00755240 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00002378 RMS(Int)= 0.00002970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69019 -0.00040 -0.00027 0.00045 0.00018 2.69037 R2 2.87120 0.00021 -0.00004 0.00115 0.00111 2.87231 R3 2.88428 0.00012 -0.00015 0.00251 0.00237 2.88665 R4 2.88431 0.00007 -0.00015 0.00236 0.00222 2.88653 R5 1.82908 0.00032 -0.00018 0.00187 0.00169 1.83077 R6 3.55152 0.00051 -0.00017 0.01587 0.01571 3.56722 R7 2.66437 -0.00011 -0.00027 0.00074 0.00047 2.66485 R8 2.66433 -0.00002 -0.00027 0.00094 0.00067 2.66500 R9 2.05493 -0.00002 0.00002 -0.00009 -0.00007 2.05486 R10 2.06690 0.00013 -0.00004 0.00115 0.00111 2.06801 R11 2.06731 0.00013 -0.00005 0.00119 0.00115 2.06845 R12 2.06691 0.00013 -0.00004 0.00113 0.00109 2.06799 R13 2.05493 -0.00002 0.00002 -0.00010 -0.00008 2.05485 R14 2.06730 0.00014 -0.00005 0.00123 0.00118 2.06848 R15 2.05922 0.00006 -0.00002 0.00043 0.00041 2.05963 R16 2.06007 0.00003 -0.00001 0.00007 0.00006 2.06013 R17 2.05922 0.00005 -0.00002 0.00041 0.00038 2.05961 R18 2.06151 -0.00002 -0.00003 0.00022 0.00019 2.06170 R19 2.06338 0.00006 -0.00001 0.00026 0.00025 2.06364 R20 2.05974 0.00008 -0.00002 0.00042 0.00040 2.06014 R21 2.05976 0.00005 -0.00002 0.00034 0.00032 2.06008 R22 2.06337 0.00012 -0.00001 0.00041 0.00041 2.06378 R23 2.06151 -0.00004 -0.00003 0.00017 0.00014 2.06166 A1 1.84810 0.00000 0.00015 -0.00104 -0.00089 1.84721 A2 1.91262 -0.00002 -0.00013 0.00174 0.00160 1.91423 A3 1.91259 -0.00004 -0.00013 0.00159 0.00145 1.91404 A4 1.93218 0.00006 0.00006 -0.00054 -0.00049 1.93170 A5 1.93222 0.00007 0.00006 -0.00051 -0.00045 1.93177 A6 1.92461 -0.00008 0.00000 -0.00115 -0.00115 1.92346 A7 1.88170 -0.00058 -0.00016 0.00073 0.00057 1.88226 A8 1.98054 -0.00012 0.00000 -0.00102 -0.00101 1.97953 A9 1.98019 0.00019 0.00001 0.00119 0.00121 1.98140 A10 1.96519 -0.00005 -0.00009 0.00290 0.00269 1.96788 A11 1.87594 -0.00014 0.00008 -0.00077 -0.00069 1.87525 A12 1.93170 0.00006 -0.00013 0.00278 0.00265 1.93436 A13 1.93474 0.00009 -0.00015 0.00320 0.00304 1.93778 A14 1.91107 0.00004 0.00007 -0.00152 -0.00144 1.90963 A15 1.90710 0.00003 0.00006 -0.00148 -0.00142 1.90568 A16 1.90297 -0.00007 0.00008 -0.00228 -0.00221 1.90076 A17 1.93166 0.00011 -0.00012 0.00299 0.00287 1.93453 A18 1.87582 -0.00003 0.00008 -0.00015 -0.00006 1.87576 A19 1.93474 0.00008 -0.00015 0.00320 0.00304 1.93778 A20 1.91116 -0.00005 0.00007 -0.00196 -0.00189 1.90927 A21 1.90303 -0.00011 0.00007 -0.00259 -0.00252 1.90051 A22 1.90711 -0.00001 0.00006 -0.00156 -0.00151 1.90561 A23 1.91855 0.00006 -0.00002 0.00077 0.00075 1.91930 A24 1.93380 -0.00008 0.00004 -0.00104 -0.00100 1.93280 A25 1.91857 0.00003 -0.00002 0.00055 0.00053 1.91910 A26 1.90014 0.00001 0.00000 0.00004 0.00004 1.90018 A27 1.89195 -0.00004 0.00000 -0.00031 -0.00031 1.89164 A28 1.90016 0.00002 0.00000 0.00000 0.00000 1.90015 A29 1.94083 -0.00011 -0.00006 0.00050 0.00044 1.94127 A30 1.91932 0.00004 -0.00003 0.00044 0.00041 1.91972 A31 1.91782 -0.00003 0.00003 -0.00062 -0.00058 1.91723 A32 1.88860 0.00007 0.00002 0.00026 0.00028 1.88888 A33 1.89822 0.00005 0.00002 -0.00018 -0.00016 1.89806 A34 1.89826 -0.00001 0.00002 -0.00042 -0.00040 1.89786 A35 1.91774 0.00001 0.00004 -0.00023 -0.00019 1.91755 A36 1.91935 0.00002 -0.00003 0.00019 0.00016 1.91951 A37 1.94084 -0.00009 -0.00006 0.00057 0.00052 1.94135 A38 1.89823 -0.00001 0.00002 -0.00035 -0.00033 1.89790 A39 1.89817 0.00006 0.00002 0.00010 0.00012 1.89829 A40 1.88871 0.00003 0.00002 -0.00031 -0.00029 1.88842 A41 3.04928 0.00007 0.00209 0.04596 0.04810 3.09738 A42 3.11764 -0.00042 -0.00002 -0.14410 -0.14410 2.97354 D1 3.14142 0.00005 0.00002 0.00423 0.00425 -3.13751 D2 1.05686 -0.00001 -0.00006 0.00455 0.00449 1.06135 D3 -1.05717 0.00012 0.00011 0.00387 0.00397 -1.05320 D4 1.04061 0.00000 -0.00001 0.00010 0.00009 1.04070 D5 3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14156 D6 -1.04061 -0.00001 0.00001 -0.00033 -0.00032 -1.04093 D7 3.11226 0.00001 -0.00005 0.00128 0.00123 3.11349 D8 -1.06995 0.00001 -0.00004 0.00116 0.00112 -1.06883 D9 1.03105 0.00000 -0.00003 0.00085 0.00082 1.03186 D10 -1.03103 0.00000 0.00003 -0.00091 -0.00088 -1.03191 D11 1.06995 0.00000 0.00004 -0.00103 -0.00099 1.06896 D12 -3.11224 -0.00001 0.00005 -0.00134 -0.00129 -3.11353 D13 3.10385 0.00003 0.00008 -0.00058 -0.00050 3.10335 D14 -1.08776 0.00006 0.00005 0.00035 0.00040 -1.08736 D15 1.00123 0.00005 0.00008 -0.00028 -0.00020 1.00104 D16 1.07174 0.00000 -0.00006 -0.00004 -0.00009 1.07165 D17 -3.11987 0.00004 -0.00009 0.00090 0.00081 -3.11906 D18 -1.03087 0.00003 -0.00006 0.00027 0.00021 -1.03066 D19 -1.07258 -0.00008 -0.00017 0.00177 0.00160 -1.07098 D20 1.01899 -0.00004 -0.00020 0.00270 0.00251 1.02150 D21 3.10799 -0.00006 -0.00017 0.00208 0.00191 3.10989 D22 -1.00172 -0.00003 -0.00007 0.00176 0.00169 -1.00003 D23 1.08721 -0.00003 -0.00004 0.00130 0.00126 1.08847 D24 -3.10423 -0.00005 -0.00008 0.00141 0.00133 -3.10290 D25 1.03039 -0.00001 0.00007 0.00114 0.00121 1.03160 D26 3.11932 -0.00001 0.00010 0.00068 0.00078 3.12011 D27 -1.07212 -0.00003 0.00006 0.00079 0.00085 -1.07127 D28 -3.10850 0.00007 0.00018 -0.00068 -0.00050 -3.10900 D29 -1.01956 0.00007 0.00021 -0.00114 -0.00093 -1.02049 D30 1.07218 0.00005 0.00017 -0.00103 -0.00086 1.07132 D31 -2.00005 0.00010 -0.00007 0.03936 0.03947 -1.96058 D32 1.98628 0.00008 0.00054 0.02677 0.02712 2.01340 D33 0.84349 -0.00008 0.00004 -0.00495 -0.00488 0.83862 D34 2.92970 -0.00009 0.00010 -0.00566 -0.00553 2.92417 D35 -1.23964 -0.00008 0.00001 -0.00452 -0.00448 -1.24412 D36 3.12297 0.00002 -0.00003 -0.00151 -0.00157 3.12140 D37 -1.07401 0.00001 0.00003 -0.00221 -0.00222 -1.07623 D38 1.03984 0.00002 -0.00006 -0.00108 -0.00117 1.03867 D39 -2.92957 0.00001 -0.00011 0.00490 0.00477 -2.92481 D40 -0.84336 -0.00001 -0.00005 0.00416 0.00409 -0.83927 D41 1.23972 0.00002 -0.00002 0.00401 0.00397 1.24369 D42 1.07396 0.00006 -0.00002 0.00258 0.00258 1.07654 D43 -3.12301 0.00005 0.00004 0.00184 0.00190 -3.12111 D44 -1.03994 0.00007 0.00007 0.00169 0.00179 -1.03815 Item Value Threshold Converged? Maximum Force 0.000579 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.336478 0.000006 NO RMS Displacement 0.119140 0.000004 NO Predicted change in Energy=-4.100633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541475 0.021906 -0.035601 2 8 0 -0.625889 0.035499 -1.125734 3 1 0 0.269887 0.087896 -0.760468 4 8 0 1.918725 -0.027251 0.151377 5 6 0 2.708530 1.134698 0.030225 6 1 0 2.068983 1.987438 0.245203 7 1 0 3.540443 1.115618 0.740958 8 1 0 3.110136 1.232679 -0.983291 9 6 0 2.637379 -1.207165 -0.131755 10 1 0 3.465795 -1.336671 0.571470 11 1 0 1.946887 -2.041447 -0.033856 12 1 0 3.037007 -1.188688 -1.150623 13 6 0 -2.925577 -0.066599 -0.657463 14 1 0 -3.007508 -0.973968 -1.255685 15 1 0 -3.695324 -0.082388 0.114365 16 1 0 -3.096491 0.790783 -1.308281 17 6 0 -1.395495 1.308519 0.774784 18 1 0 -2.113401 1.341937 1.595628 19 1 0 -0.390478 1.371657 1.197259 20 1 0 -1.559466 2.172466 0.130425 21 6 0 -1.269005 -1.192858 0.849453 22 1 0 -1.342151 -2.105852 0.258259 23 1 0 -0.264292 -1.128398 1.272641 24 1 0 -1.982515 -1.249810 1.672800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423683 0.000000 3 H 1.952133 0.968804 0.000000 4 O 3.465597 2.847808 1.887693 0.000000 5 C 4.393767 3.696327 2.769110 1.410176 0.000000 6 H 4.120386 3.598871 2.802924 2.022462 1.087383 7 H 5.255963 4.691431 3.742596 2.069717 1.094342 8 H 4.899140 3.925737 3.070372 2.072282 1.094578 9 C 4.356912 3.630582 2.770826 1.410257 2.348536 10 H 5.223698 4.637373 3.743965 2.069900 2.640845 11 H 4.052913 3.482109 2.806135 2.022892 3.266819 12 H 4.865317 3.862132 3.072269 2.072365 2.626865 13 C 1.519962 2.349099 3.200855 4.911520 5.801655 14 H 2.151656 2.589984 3.480534 5.209977 6.226807 15 H 2.161581 3.312578 4.064140 5.614441 6.519028 16 H 2.151501 2.589913 3.482334 5.286980 5.967256 17 C 1.527549 2.413471 2.573017 3.627253 4.174638 18 H 2.174968 3.365305 3.578249 4.496506 5.073899 19 H 2.160223 2.690173 2.432451 2.895380 3.319935 20 H 2.157034 2.648797 2.913015 4.115458 4.393494 21 C 1.527485 2.413259 2.569117 3.465194 4.680752 22 H 2.157183 2.648368 2.906717 3.868503 5.192416 23 H 2.160068 2.690281 2.428632 2.689855 3.937369 24 H 2.174951 3.365151 3.575411 4.362230 5.512698 6 7 8 9 10 6 H 0.000000 7 H 1.780741 0.000000 8 H 1.778442 1.780983 0.000000 9 C 3.266597 2.640544 2.627060 0.000000 10 H 3.620392 2.459273 3.024125 1.094336 0.000000 11 H 4.040383 3.620334 3.602009 1.087378 1.780508 12 H 3.601830 3.023467 2.428243 1.094593 1.780831 13 C 5.475355 6.720316 6.182566 5.702959 6.631214 14 H 6.065753 7.157417 6.509151 5.760412 6.736000 15 H 6.126054 7.360989 7.017729 6.436523 7.284490 16 H 5.525162 6.953689 6.230818 6.184922 7.150043 17 C 3.569873 4.939822 4.837074 4.838858 5.538095 18 H 4.442146 5.722555 5.826499 5.661420 6.273058 19 H 2.708237 3.965590 4.126549 4.193389 4.753681 20 H 3.634976 5.243925 4.891701 5.394826 6.145063 21 C 4.649900 5.335881 5.330952 4.027755 4.745133 22 H 5.328324 5.869463 5.701762 4.098342 4.879147 23 H 4.025946 4.449080 4.695815 3.224628 3.801127 24 H 5.378889 6.080020 6.257208 4.960006 5.559186 11 12 13 14 15 11 H 0.000000 12 H 1.778405 0.000000 13 C 5.294320 6.087257 0.000000 14 H 5.213291 6.049240 1.089909 0.000000 15 H 5.974481 6.938903 1.090173 1.773427 0.000000 16 H 5.922950 6.446933 1.089899 1.767775 1.773401 17 C 4.800800 5.439697 2.506678 3.454148 2.767668 18 H 5.530682 6.361812 2.778493 3.780585 2.593322 19 H 4.316039 4.880119 3.454751 4.285760 3.769471 20 H 5.484392 5.836608 2.738693 3.730707 3.105884 21 C 3.441265 4.747848 2.506688 2.738961 2.767764 22 H 3.302613 4.690752 2.739405 2.519246 3.106853 23 H 2.725786 4.095658 3.454730 3.733834 3.769313 24 H 4.356554 5.759431 2.778395 3.114919 2.593320 16 17 18 19 20 16 H 0.000000 17 C 2.738722 0.000000 18 H 3.114951 1.091004 0.000000 19 H 3.733316 1.092030 1.768628 0.000000 20 H 2.518208 1.090179 1.772975 1.773686 0.000000 21 C 3.454033 2.505685 2.773980 2.733041 3.453516 22 H 3.731253 3.453631 3.777648 3.725650 4.285741 23 H 4.285530 2.732406 3.102592 2.504372 3.725297 24 H 3.780450 2.774179 2.596197 3.103676 3.777547 21 22 23 24 21 C 0.000000 22 H 1.090146 0.000000 23 H 1.092105 1.773744 0.000000 24 H 1.090982 1.773076 1.768377 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.536192 0.002062 -0.011453 2 8 0 -0.632814 -0.045578 -1.110776 3 1 0 0.266214 0.040690 -0.760226 4 8 0 1.926187 0.004059 0.137846 5 6 0 2.700676 1.164346 -0.068300 6 1 0 2.053373 2.022123 0.097893 7 1 0 3.540483 1.201228 0.632377 8 1 0 3.089970 1.200168 -1.090683 9 6 0 2.655751 -1.183748 -0.075870 10 1 0 3.493299 -1.257580 0.624581 11 1 0 1.976392 -2.017505 0.084474 12 1 0 3.043960 -1.227627 -1.098369 13 6 0 -2.925858 -0.142529 -0.609957 14 1 0 -3.003477 -1.088026 -1.146531 15 1 0 -3.686871 -0.116313 0.170204 16 1 0 -3.114115 0.668372 -1.313431 17 6 0 -1.396742 1.340589 0.711255 18 1 0 -2.105974 1.419698 1.536495 19 1 0 -0.387990 1.442550 1.116906 20 1 0 -1.578066 2.158543 0.013714 21 6 0 -1.239557 -1.148936 0.947933 22 1 0 -1.308249 -2.099486 0.418637 23 1 0 -0.231116 -1.045614 1.354215 24 1 0 -1.943285 -1.159783 1.781534 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1671681 0.8937911 0.8276080 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.3473733119 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.62D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999176 0.040175 -0.001429 -0.005508 Ang= 4.65 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678890670 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0055 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 -0.000168175 -0.000219967 0.000404752 2 8 0.000418825 0.000785783 0.000437924 3 1 -0.001341785 -0.001331710 -0.000009091 4 8 0.001171485 0.000888493 -0.000163674 5 6 0.000450809 -0.000186354 0.000040001 6 1 0.000014102 0.000027937 0.000047593 7 1 -0.000249344 -0.000157725 -0.000073580 8 1 -0.000135071 -0.000325553 0.000143099 9 6 0.000190310 -0.000212923 -0.000151052 10 1 -0.000253685 0.000378578 0.000043270 11 1 -0.000283177 0.000165337 0.000006936 12 1 -0.000231265 0.000348319 0.000207092 13 6 0.000028552 0.000102443 -0.000051102 14 1 0.000062949 0.000074449 0.000083052 15 1 -0.000017902 -0.000007498 -0.000001873 16 1 0.000028510 -0.000051180 0.000045672 17 6 0.000018194 -0.000237816 -0.000625074 18 1 0.000122879 -0.000175700 -0.000101275 19 1 0.000040136 -0.000053309 0.000070243 20 1 0.000092662 -0.000056773 0.000078430 21 6 0.000507535 0.000178959 0.000063261 22 1 -0.000095976 -0.000010474 -0.000070085 23 1 -0.000223159 -0.000029435 -0.000201860 24 1 -0.000147409 0.000106117 -0.000222659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341785 RMS 0.000356605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764448 RMS 0.000309162 Search for a local minimum. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= 1.12D-04 DEPred=-4.10D-05 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.61D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 0 -1 0 Eigenvalues --- 0.00230 0.00404 0.00405 0.00501 0.00935 Eigenvalues --- 0.01038 0.01344 0.01450 0.01701 0.02446 Eigenvalues --- 0.03810 0.04829 0.05600 0.05622 0.05700 Eigenvalues --- 0.05734 0.05770 0.05810 0.06430 0.06535 Eigenvalues --- 0.07607 0.07628 0.07980 0.07985 0.12317 Eigenvalues --- 0.13913 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16042 0.16091 Eigenvalues --- 0.16208 0.16424 0.18478 0.19418 0.28765 Eigenvalues --- 0.29690 0.30373 0.33614 0.34419 0.34428 Eigenvalues --- 0.34437 0.34600 0.34607 0.34625 0.34649 Eigenvalues --- 0.34690 0.34761 0.34765 0.34802 0.34810 Eigenvalues --- 0.35241 0.35248 0.40370 0.41540 0.41666 Eigenvalues --- 0.53282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.32101879D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20481 0.79836 -0.00317 Iteration 1 RMS(Cart)= 0.09638148 RMS(Int)= 0.00198521 Iteration 2 RMS(Cart)= 0.00436151 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69037 -0.00058 -0.00011 -0.00211 -0.00222 2.68815 R2 2.87231 -0.00013 -0.00088 0.00079 -0.00008 2.87223 R3 2.88665 -0.00072 -0.00186 0.00081 -0.00105 2.88560 R4 2.88653 -0.00044 -0.00175 0.00085 -0.00089 2.88564 R5 1.83077 -0.00058 -0.00132 0.00025 -0.00108 1.82970 R6 3.56722 0.00058 -0.01247 0.01699 0.00452 3.57175 R7 2.66485 -0.00050 -0.00034 -0.00165 -0.00199 2.66285 R8 2.66500 -0.00088 -0.00050 -0.00164 -0.00214 2.66286 R9 2.05486 0.00002 0.00005 0.00004 0.00010 2.05495 R10 2.06801 -0.00023 -0.00087 0.00067 -0.00020 2.06781 R11 2.06845 -0.00021 -0.00091 0.00070 -0.00021 2.06824 R12 2.06799 -0.00021 -0.00086 0.00067 -0.00019 2.06780 R13 2.05485 0.00005 0.00006 0.00005 0.00011 2.05496 R14 2.06848 -0.00027 -0.00093 0.00070 -0.00023 2.06825 R15 2.05963 -0.00011 -0.00032 0.00019 -0.00013 2.05950 R16 2.06013 0.00001 -0.00005 0.00000 -0.00005 2.06008 R17 2.05961 -0.00007 -0.00030 0.00019 -0.00011 2.05950 R18 2.06170 -0.00016 -0.00015 -0.00012 -0.00027 2.06143 R19 2.06364 0.00006 -0.00020 0.00027 0.00007 2.06371 R20 2.06014 -0.00010 -0.00032 0.00022 -0.00010 2.06004 R21 2.06008 0.00005 -0.00025 0.00023 -0.00002 2.06005 R22 2.06378 -0.00029 -0.00032 0.00022 -0.00011 2.06367 R23 2.06166 -0.00008 -0.00011 -0.00012 -0.00023 2.06143 A1 1.84721 0.00010 0.00069 0.00042 0.00111 1.84832 A2 1.91423 -0.00022 -0.00126 -0.00008 -0.00134 1.91289 A3 1.91404 0.00001 -0.00114 0.00023 -0.00091 1.91313 A4 1.93170 0.00007 0.00038 0.00027 0.00065 1.93235 A5 1.93177 -0.00010 0.00035 0.00018 0.00053 1.93230 A6 1.92346 0.00013 0.00091 -0.00096 -0.00005 1.92341 A7 1.88226 -0.00001 -0.00043 -0.00124 -0.00167 1.88059 A8 1.97953 0.00085 0.00081 0.00038 0.00119 1.98072 A9 1.98140 -0.00041 -0.00097 0.00053 -0.00044 1.98097 A10 1.96788 -0.00047 -0.00213 0.00150 -0.00061 1.96727 A11 1.87525 0.00017 0.00054 0.00008 0.00062 1.87588 A12 1.93436 -0.00024 -0.00210 0.00137 -0.00072 1.93363 A13 1.93778 -0.00041 -0.00240 0.00138 -0.00103 1.93675 A14 1.90963 0.00007 0.00114 -0.00076 0.00038 1.91000 A15 1.90568 0.00019 0.00112 -0.00061 0.00051 1.90619 A16 1.90076 0.00023 0.00175 -0.00148 0.00027 1.90103 A17 1.93453 -0.00044 -0.00227 0.00139 -0.00087 1.93366 A18 1.87576 -0.00028 0.00004 0.00012 0.00016 1.87592 A19 1.93778 -0.00041 -0.00240 0.00137 -0.00103 1.93675 A20 1.90927 0.00040 0.00150 -0.00080 0.00070 1.90997 A21 1.90051 0.00041 0.00200 -0.00150 0.00050 1.90100 A22 1.90561 0.00033 0.00119 -0.00061 0.00058 1.90619 A23 1.91930 -0.00009 -0.00059 0.00050 -0.00009 1.91920 A24 1.93280 0.00004 0.00079 -0.00066 0.00013 1.93293 A25 1.91910 -0.00001 -0.00042 0.00039 -0.00003 1.91907 A26 1.90018 0.00002 -0.00003 0.00003 0.00000 1.90018 A27 1.89164 0.00004 0.00025 -0.00027 -0.00002 1.89162 A28 1.90015 0.00000 0.00000 0.00001 0.00001 1.90016 A29 1.94127 -0.00022 -0.00035 -0.00034 -0.00069 1.94059 A30 1.91972 -0.00004 -0.00032 0.00014 -0.00018 1.91954 A31 1.91723 0.00013 0.00046 -0.00010 0.00036 1.91759 A32 1.88888 0.00004 -0.00023 0.00037 0.00015 1.88903 A33 1.89806 0.00010 0.00013 0.00021 0.00034 1.89840 A34 1.89786 -0.00001 0.00031 -0.00027 0.00004 1.89790 A35 1.91755 -0.00007 0.00015 -0.00011 0.00003 1.91758 A36 1.91951 0.00005 -0.00012 0.00015 0.00003 1.91954 A37 1.94135 -0.00031 -0.00040 -0.00040 -0.00080 1.94055 A38 1.89790 0.00005 0.00026 -0.00011 0.00015 1.89805 A39 1.89829 0.00009 -0.00010 0.00020 0.00010 1.89839 A40 1.88842 0.00021 0.00023 0.00028 0.00051 1.88893 A41 3.09738 -0.00046 -0.03850 -0.00782 -0.04633 3.05105 A42 2.97354 0.00176 0.11459 -0.00037 0.11421 3.08776 D1 -3.13751 -0.00033 -0.00338 -0.00203 -0.00542 3.14026 D2 1.06135 -0.00036 -0.00356 -0.00255 -0.00611 1.05523 D3 -1.05320 -0.00038 -0.00317 -0.00146 -0.00463 -1.05783 D4 1.04070 0.00006 -0.00007 0.00021 0.00014 1.04084 D5 3.14156 0.00005 0.00001 0.00015 0.00016 -3.14146 D6 -1.04093 0.00008 0.00025 -0.00001 0.00024 -1.04069 D7 3.11349 -0.00010 -0.00097 0.00051 -0.00046 3.11303 D8 -1.06883 -0.00011 -0.00089 0.00045 -0.00044 -1.06927 D9 1.03186 -0.00009 -0.00065 0.00029 -0.00036 1.03150 D10 -1.03191 0.00004 0.00070 -0.00040 0.00029 -1.03161 D11 1.06896 0.00003 0.00078 -0.00046 0.00032 1.06928 D12 -3.11353 0.00005 0.00102 -0.00062 0.00040 -3.11314 D13 3.10335 0.00007 0.00039 0.00051 0.00090 3.10425 D14 -1.08736 -0.00004 -0.00033 0.00085 0.00052 -1.08684 D15 1.00104 0.00001 0.00015 0.00053 0.00068 1.00172 D16 1.07165 0.00004 0.00008 -0.00011 -0.00003 1.07162 D17 -3.11906 -0.00007 -0.00063 0.00023 -0.00041 -3.11947 D18 -1.03066 -0.00002 -0.00016 -0.00009 -0.00025 -1.03091 D19 -1.07098 0.00003 -0.00126 0.00013 -0.00112 -1.07210 D20 1.02150 -0.00008 -0.00197 0.00047 -0.00150 1.02000 D21 3.10989 -0.00004 -0.00150 0.00016 -0.00134 3.10855 D22 -1.00003 -0.00015 -0.00133 0.00004 -0.00130 -1.00133 D23 1.08847 -0.00010 -0.00100 -0.00008 -0.00107 1.08740 D24 -3.10290 -0.00001 -0.00105 0.00012 -0.00093 -3.10383 D25 1.03160 -0.00008 -0.00097 0.00079 -0.00018 1.03142 D26 3.12011 -0.00003 -0.00063 0.00067 0.00004 3.12015 D27 -1.07127 0.00006 -0.00069 0.00087 0.00019 -1.07108 D28 -3.10900 0.00004 0.00038 0.00060 0.00098 -3.10803 D29 -1.02049 0.00008 0.00072 0.00048 0.00120 -1.01929 D30 1.07132 0.00017 0.00066 0.00068 0.00134 1.07266 D31 -1.96058 -0.00060 -0.03137 0.00189 -0.02951 -1.99010 D32 2.01340 -0.00018 -0.02163 -0.00304 -0.02464 1.98876 D33 0.83862 0.00012 0.00387 -0.00490 -0.00104 0.83758 D34 2.92417 0.00016 0.00438 -0.00499 -0.00061 2.92356 D35 -1.24412 0.00001 0.00356 -0.00500 -0.00145 -1.24557 D36 3.12140 -0.00012 0.00125 -0.00239 -0.00113 3.12027 D37 -1.07623 -0.00008 0.00176 -0.00247 -0.00070 -1.07693 D38 1.03867 -0.00023 0.00094 -0.00248 -0.00154 1.03712 D39 -2.92481 0.00019 -0.00378 0.00490 0.00112 -2.92369 D40 -0.83927 0.00024 -0.00324 0.00480 0.00156 -0.83771 D41 1.24369 0.00024 -0.00315 0.00492 0.00177 1.24546 D42 1.07654 -0.00021 -0.00205 0.00245 0.00039 1.07693 D43 -3.12111 -0.00015 -0.00152 0.00235 0.00083 -3.12028 D44 -1.03815 -0.00015 -0.00143 0.00248 0.00105 -1.03711 Item Value Threshold Converged? Maximum Force 0.001764 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.273454 0.000006 NO RMS Displacement 0.098535 0.000004 NO Predicted change in Energy=-1.333120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546232 -0.001096 -0.033875 2 8 0 -0.625970 -0.000866 -1.118608 3 1 0 0.268170 -0.001570 -0.747138 4 8 0 1.928866 0.001304 0.155364 5 6 0 2.680012 1.174923 -0.054441 6 1 0 2.015533 2.020860 0.104852 7 1 0 3.516514 1.231547 0.648702 8 1 0 3.071745 1.211868 -1.075735 9 6 0 2.682547 -1.171314 -0.050957 10 1 0 3.519171 -1.224065 0.652341 11 1 0 2.019927 -2.018235 0.110849 12 1 0 3.074378 -1.210437 -1.072133 13 6 0 -2.930287 0.001981 -0.661993 14 1 0 -3.056467 -0.880727 -1.288618 15 1 0 -3.703266 0.002141 0.106724 16 1 0 -3.053557 0.886930 -1.286030 17 6 0 -1.336152 1.249766 0.816370 18 1 0 -2.054882 1.294816 1.635747 19 1 0 -0.331012 1.246300 1.243323 20 1 0 -1.451483 2.140942 0.199212 21 6 0 -1.340198 -1.255026 0.812869 22 1 0 -1.457877 -2.144082 0.193092 23 1 0 -0.335318 -1.255655 1.240405 24 1 0 -2.059454 -1.300303 1.631769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422508 0.000000 3 H 1.949564 0.968234 0.000000 4 O 3.480247 2.854855 1.890087 0.000000 5 C 4.386864 3.666667 2.771452 1.409120 0.000000 6 H 4.098014 3.544259 2.805242 2.022045 1.087435 7 H 5.255160 4.669304 3.744420 2.068213 1.094236 8 H 4.886969 3.891743 3.072530 2.070566 1.094468 9 C 4.387741 3.668258 2.771676 1.409126 2.346241 10 H 5.255935 4.670619 3.744602 2.068233 2.637968 11 H 4.099669 3.547128 2.805661 2.022081 3.264857 12 H 4.887793 3.893302 3.072749 2.070571 2.623197 13 C 1.519918 2.349123 3.199592 4.927417 5.763711 14 H 2.151498 2.590439 3.481283 5.264656 6.217401 15 H 2.161614 3.312280 4.062191 5.632342 6.492121 16 H 2.151397 2.590249 3.480475 5.261795 5.871419 17 C 1.526992 2.410929 2.565979 3.557517 4.110169 18 H 2.173879 3.362596 3.571460 4.442404 5.028949 19 H 2.159627 2.687218 2.424486 2.800128 3.279565 20 H 2.156764 2.646783 2.905708 4.000841 4.250503 21 C 1.527012 2.411150 2.567415 3.563349 4.776920 22 H 2.156783 2.646885 2.907513 4.009256 5.310291 23 H 2.159634 2.687734 2.426366 2.807809 4.083693 24 H 2.173869 3.362735 3.572638 4.447544 5.606477 6 7 8 9 10 6 H 0.000000 7 H 1.780935 0.000000 8 H 1.778718 1.780980 0.000000 9 C 3.264836 2.637946 2.623205 0.000000 10 H 3.618039 2.455616 3.019968 1.094235 0.000000 11 H 4.039101 3.618030 3.598315 1.087438 1.780913 12 H 3.598295 3.019940 2.422309 1.094469 1.780965 13 C 5.396763 6.692607 6.136725 5.766619 6.695235 14 H 6.007175 7.170703 6.479140 5.878140 6.864709 15 H 6.064643 7.343732 6.983010 6.494650 7.346080 16 H 5.377362 6.857680 6.137519 6.218092 7.170379 17 C 3.512070 4.855596 4.796984 4.771146 5.451689 18 H 4.408974 5.658508 5.800114 5.600893 6.195314 19 H 2.720722 3.893230 4.118005 4.074500 4.612578 20 H 3.470377 5.070505 4.790434 5.303190 6.019634 21 C 4.742746 5.458722 5.396076 4.115298 4.862119 22 H 5.423938 6.028848 5.778391 4.260158 5.082160 23 H 4.189454 4.623083 4.802213 3.283632 3.899219 24 H 5.474223 6.202266 6.322245 5.033367 5.664464 11 12 13 14 15 11 H 0.000000 12 H 1.778722 0.000000 13 C 5.402145 6.139558 0.000000 14 H 5.387227 6.143520 1.089841 0.000000 15 H 6.069339 6.985450 1.090148 1.773354 0.000000 16 H 6.010948 6.480454 1.089840 1.767661 1.773340 17 C 4.737179 5.391829 2.506749 3.453905 2.768284 18 H 5.468609 6.318086 2.778014 3.779956 2.593471 19 H 4.179306 4.795161 3.454676 4.285216 3.769866 20 H 5.418233 5.773342 2.739286 3.730964 3.107017 21 C 3.516498 4.800386 2.506725 2.738965 2.768249 22 H 3.481052 4.797273 2.739480 2.519330 3.107331 23 H 2.721140 4.120182 3.454653 3.733789 3.769663 24 H 4.412479 5.803050 2.777704 3.114280 2.593115 16 17 18 19 20 16 H 0.000000 17 C 2.738834 0.000000 18 H 3.114562 1.090862 0.000000 19 H 3.733500 1.092066 1.768638 0.000000 20 H 2.518955 1.090128 1.773034 1.773699 0.000000 21 C 3.453832 2.504798 2.773012 2.731370 3.452761 22 H 3.731090 3.452752 3.776730 3.723909 4.285033 23 H 4.285133 2.731046 3.101306 2.501960 3.723812 24 H 3.779653 2.773246 2.595126 3.102191 3.776773 21 22 23 24 21 C 0.000000 22 H 1.090134 0.000000 23 H 1.092049 1.773782 0.000000 24 H 1.090860 1.773034 1.768560 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.541482 -0.000078 -0.011623 2 8 0 -0.632367 0.001222 -1.105714 3 1 0 0.265526 -0.000606 -0.743414 4 8 0 1.935370 -0.000142 0.142052 5 6 0 2.685084 1.173324 -0.073655 6 1 0 2.022812 2.019433 0.093708 7 1 0 3.528772 1.228356 0.620977 8 1 0 3.066371 1.211573 -1.098846 9 6 0 2.686149 -1.172917 -0.073741 10 1 0 3.529891 -1.227260 0.620879 11 1 0 2.024675 -2.019667 0.093556 12 1 0 3.067486 -1.210736 -1.098931 13 6 0 -2.931889 0.004819 -0.625541 14 1 0 -3.065040 -0.876857 -1.252175 15 1 0 -3.696963 0.004297 0.151044 16 1 0 -3.060969 0.890791 -1.246946 17 6 0 -1.321912 1.249361 0.838317 18 1 0 -2.032192 1.293618 1.665072 19 1 0 -0.312458 1.244617 1.254957 20 1 0 -1.442978 2.141544 0.223719 21 6 0 -1.327601 -1.255421 0.831073 22 1 0 -1.452185 -2.143461 0.211190 23 1 0 -0.318400 -1.257328 1.248302 24 1 0 -2.038470 -1.301489 1.657220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1706434 0.8894421 0.8239865 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0806091921 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.033271 0.000524 0.004708 Ang= -3.85 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679019693 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0055 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 -0.000370005 0.000015729 0.000548333 2 8 0.000471051 -0.000030040 -0.000256130 3 1 -0.000587343 0.000017663 -0.000054239 4 8 -0.000048964 -0.000028666 0.000081622 5 6 0.000460498 0.000443547 -0.000105675 6 1 -0.000063148 -0.000045449 -0.000001612 7 1 -0.000144696 -0.000134500 -0.000001193 8 1 -0.000092186 -0.000176503 0.000105239 9 6 0.000467799 -0.000437408 -0.000103000 10 1 -0.000144498 0.000135127 -0.000000995 11 1 -0.000059041 0.000048060 -0.000002948 12 1 -0.000092075 0.000176149 0.000104450 13 6 0.000048290 0.000008115 -0.000013780 14 1 0.000047652 0.000022916 0.000045812 15 1 -0.000025501 -0.000002097 0.000006839 16 1 0.000042197 -0.000026038 0.000042740 17 6 0.000081547 -0.000028232 -0.000125681 18 1 -0.000010389 -0.000045075 -0.000033421 19 1 -0.000036569 -0.000056420 -0.000027324 20 1 -0.000005483 -0.000020944 0.000000794 21 6 0.000077940 0.000040618 -0.000158371 22 1 0.000007453 0.000027212 0.000009415 23 1 -0.000014831 0.000046964 -0.000028336 24 1 -0.000009699 0.000049271 -0.000032541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587343 RMS 0.000174858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321582 RMS 0.000100802 Search for a local minimum. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 DE= -1.29D-04 DEPred=-1.33D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.1213D-01 3.8935D-01 Trust test= 9.68D-01 RLast= 1.30D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00230 0.00403 0.00405 0.00501 0.00945 Eigenvalues --- 0.00991 0.01344 0.01533 0.01753 0.02405 Eigenvalues --- 0.03437 0.04665 0.05610 0.05629 0.05700 Eigenvalues --- 0.05734 0.05767 0.05812 0.06389 0.06534 Eigenvalues --- 0.07618 0.07651 0.07982 0.07985 0.12365 Eigenvalues --- 0.15565 0.15905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16043 0.16118 0.16214 Eigenvalues --- 0.16415 0.16953 0.17804 0.20172 0.29690 Eigenvalues --- 0.30059 0.30644 0.34217 0.34419 0.34428 Eigenvalues --- 0.34437 0.34601 0.34618 0.34630 0.34689 Eigenvalues --- 0.34711 0.34763 0.34770 0.34810 0.34872 Eigenvalues --- 0.35241 0.35278 0.40550 0.41548 0.42583 Eigenvalues --- 0.54296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.50592019D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94992 0.01516 0.02672 0.00820 Iteration 1 RMS(Cart)= 0.00603965 RMS(Int)= 0.00001276 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68815 0.00029 0.00002 0.00082 0.00084 2.68899 R2 2.87223 -0.00014 -0.00005 -0.00023 -0.00028 2.87195 R3 2.88560 -0.00022 -0.00007 -0.00027 -0.00034 2.88525 R4 2.88564 -0.00024 -0.00008 -0.00031 -0.00038 2.88525 R5 1.82970 -0.00027 -0.00006 -0.00017 -0.00023 1.82947 R6 3.57175 0.00028 -0.00083 0.00964 0.00881 3.58056 R7 2.66285 0.00016 0.00000 0.00048 0.00048 2.66333 R8 2.66286 0.00016 0.00000 0.00046 0.00046 2.66332 R9 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R10 2.06781 -0.00012 -0.00004 -0.00011 -0.00015 2.06765 R11 2.06824 -0.00014 -0.00004 -0.00015 -0.00019 2.06805 R12 2.06780 -0.00012 -0.00004 -0.00011 -0.00015 2.06765 R13 2.05496 0.00000 0.00000 -0.00001 -0.00001 2.05495 R14 2.06825 -0.00014 -0.00004 -0.00015 -0.00019 2.06805 R15 2.05950 -0.00005 -0.00001 -0.00007 -0.00008 2.05942 R16 2.06008 0.00002 0.00000 0.00008 0.00008 2.06016 R17 2.05950 -0.00005 -0.00001 -0.00006 -0.00008 2.05942 R18 2.06143 -0.00002 0.00000 -0.00003 -0.00003 2.06140 R19 2.06371 -0.00004 -0.00002 -0.00007 -0.00008 2.06362 R20 2.06004 -0.00002 -0.00001 0.00002 0.00001 2.06005 R21 2.06005 -0.00003 -0.00002 0.00000 -0.00001 2.06004 R22 2.06367 -0.00002 -0.00001 -0.00004 -0.00005 2.06362 R23 2.06143 -0.00002 0.00000 -0.00002 -0.00002 2.06140 A1 1.84832 0.00004 0.00002 0.00005 0.00007 1.84839 A2 1.91289 -0.00002 -0.00003 -0.00009 -0.00012 1.91277 A3 1.91313 -0.00006 -0.00005 -0.00035 -0.00039 1.91274 A4 1.93235 0.00000 0.00000 0.00021 0.00021 1.93256 A5 1.93230 0.00002 0.00001 0.00024 0.00024 1.93255 A6 1.92341 0.00002 0.00004 -0.00006 -0.00002 1.92340 A7 1.88059 -0.00031 0.00001 -0.00140 -0.00139 1.87921 A8 1.98072 0.00013 -0.00003 0.00116 0.00113 1.98185 A9 1.98097 0.00016 -0.00002 0.00116 0.00114 1.98211 A10 1.96727 -0.00032 -0.00009 -0.00080 -0.00089 1.96639 A11 1.87588 -0.00003 0.00002 -0.00008 -0.00007 1.87581 A12 1.93363 -0.00018 -0.00010 -0.00058 -0.00067 1.93296 A13 1.93675 -0.00021 -0.00010 -0.00073 -0.00083 1.93592 A14 1.91000 0.00012 0.00005 0.00048 0.00053 1.91054 A15 1.90619 0.00013 0.00004 0.00064 0.00068 1.90687 A16 1.90103 0.00017 0.00009 0.00030 0.00039 1.90142 A17 1.93366 -0.00018 -0.00009 -0.00061 -0.00071 1.93295 A18 1.87592 -0.00002 0.00002 -0.00013 -0.00011 1.87581 A19 1.93675 -0.00021 -0.00010 -0.00073 -0.00083 1.93592 A20 1.90997 0.00012 0.00005 0.00052 0.00057 1.91054 A21 1.90100 0.00017 0.00009 0.00033 0.00042 1.90142 A22 1.90619 0.00013 0.00004 0.00065 0.00069 1.90688 A23 1.91920 -0.00007 -0.00003 -0.00031 -0.00033 1.91887 A24 1.93293 0.00004 0.00004 0.00008 0.00012 1.93305 A25 1.91907 -0.00005 -0.00002 -0.00021 -0.00023 1.91883 A26 1.90018 0.00002 0.00000 0.00012 0.00012 1.90030 A27 1.89162 0.00005 0.00001 0.00018 0.00019 1.89182 A28 1.90016 0.00001 0.00000 0.00015 0.00015 1.90031 A29 1.94059 -0.00007 0.00000 -0.00038 -0.00038 1.94021 A30 1.91954 -0.00006 -0.00001 -0.00037 -0.00039 1.91915 A31 1.91759 0.00001 0.00001 0.00008 0.00010 1.91768 A32 1.88903 0.00005 -0.00001 0.00018 0.00017 1.88920 A33 1.89840 0.00003 -0.00001 0.00023 0.00022 1.89862 A34 1.89790 0.00004 0.00002 0.00029 0.00031 1.89821 A35 1.91758 0.00002 0.00002 0.00007 0.00008 1.91767 A36 1.91954 -0.00006 -0.00002 -0.00034 -0.00036 1.91919 A37 1.94055 -0.00007 0.00000 -0.00040 -0.00040 1.94015 A38 1.89805 0.00003 0.00001 0.00019 0.00020 1.89825 A39 1.89839 0.00003 0.00000 0.00024 0.00024 1.89863 A40 1.88893 0.00006 -0.00001 0.00026 0.00025 1.88918 A41 3.05105 -0.00006 0.00129 -0.00701 -0.00572 3.04534 A42 3.08776 -0.00008 -0.00070 -0.00263 -0.00332 3.08443 D1 3.14026 0.00001 0.00013 0.00020 0.00033 3.14059 D2 1.05523 0.00000 0.00013 -0.00002 0.00011 1.05534 D3 -1.05783 0.00003 0.00013 0.00033 0.00045 -1.05738 D4 1.04084 -0.00001 -0.00001 -0.00013 -0.00015 1.04069 D5 -3.14146 -0.00001 -0.00001 -0.00013 -0.00014 3.14159 D6 -1.04069 0.00000 0.00000 -0.00003 -0.00003 -1.04072 D7 3.11303 -0.00002 -0.00004 -0.00010 -0.00014 3.11289 D8 -1.06927 -0.00002 -0.00003 -0.00010 -0.00013 -1.06940 D9 1.03150 -0.00001 -0.00002 0.00000 -0.00002 1.03148 D10 -1.03161 0.00002 0.00003 0.00013 0.00015 -1.03146 D11 1.06928 0.00003 0.00003 0.00013 0.00016 1.06944 D12 -3.11314 0.00003 0.00004 0.00023 0.00027 -3.11287 D13 3.10425 0.00004 0.00000 -0.00071 -0.00071 3.10354 D14 -1.08684 0.00002 -0.00002 -0.00098 -0.00100 -1.08784 D15 1.00172 0.00003 0.00000 -0.00080 -0.00080 1.00091 D16 1.07162 0.00001 -0.00001 -0.00083 -0.00085 1.07077 D17 -3.11947 -0.00001 -0.00003 -0.00110 -0.00113 -3.12060 D18 -1.03091 0.00000 -0.00001 -0.00093 -0.00094 -1.03185 D19 -1.07210 -0.00003 -0.00005 -0.00124 -0.00129 -1.07338 D20 1.02000 -0.00005 -0.00007 -0.00150 -0.00158 1.01843 D21 3.10855 -0.00004 -0.00005 -0.00133 -0.00138 3.10718 D22 -1.00133 -0.00002 -0.00002 0.00070 0.00068 -1.00065 D23 1.08740 -0.00001 0.00000 0.00077 0.00076 1.08816 D24 -3.10383 -0.00003 -0.00002 0.00061 0.00059 -3.10324 D25 1.03142 0.00000 -0.00001 0.00069 0.00067 1.03209 D26 3.12015 0.00001 0.00000 0.00075 0.00075 3.12090 D27 -1.07108 -0.00001 -0.00002 0.00060 0.00058 -1.07051 D28 -3.10803 0.00003 0.00002 0.00107 0.00109 -3.10693 D29 -1.01929 0.00004 0.00004 0.00114 0.00117 -1.01812 D30 1.07266 0.00002 0.00002 0.00098 0.00100 1.07366 D31 -1.99010 -0.00007 0.00008 0.00202 0.00210 -1.98800 D32 1.98876 0.00009 0.00046 -0.00111 -0.00065 1.98811 D33 0.83758 -0.00005 0.00023 -0.00364 -0.00341 0.83417 D34 2.92356 -0.00002 0.00025 -0.00344 -0.00319 2.92038 D35 -1.24557 -0.00007 0.00023 -0.00395 -0.00371 -1.24928 D36 3.12027 0.00000 0.00010 -0.00165 -0.00155 3.11872 D37 -1.07693 0.00003 0.00012 -0.00146 -0.00133 -1.07826 D38 1.03712 -0.00002 0.00010 -0.00196 -0.00186 1.03527 D39 -2.92369 0.00002 -0.00026 0.00344 0.00319 -2.92050 D40 -0.83771 0.00004 -0.00024 0.00364 0.00341 -0.83430 D41 1.24546 0.00007 -0.00023 0.00393 0.00370 1.24916 D42 1.07693 -0.00002 -0.00012 0.00146 0.00134 1.07827 D43 -3.12028 0.00000 -0.00010 0.00166 0.00156 -3.11872 D44 -1.03711 0.00003 -0.00009 0.00194 0.00185 -1.03526 Item Value Threshold Converged? Maximum Force 0.000322 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.017815 0.000006 NO RMS Displacement 0.006054 0.000004 NO Predicted change in Energy=-3.631069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546719 -0.000972 -0.036025 2 8 0 -0.631048 -0.001087 -1.125215 3 1 0 0.264126 -0.001948 -0.756565 4 8 0 1.925774 0.000852 0.153927 5 6 0 2.678458 1.174585 -0.051401 6 1 0 2.012858 2.020550 0.102983 7 1 0 3.510036 1.230807 0.657465 8 1 0 3.076930 1.210074 -1.070028 9 6 0 2.681449 -1.171375 -0.048957 10 1 0 3.513159 -1.223989 0.660034 11 1 0 2.018007 -2.018707 0.107189 12 1 0 3.080022 -1.207966 -1.067504 13 6 0 -2.933486 0.001855 -0.657772 14 1 0 -3.062099 -0.881067 -1.283526 15 1 0 -3.703076 0.002115 0.114397 16 1 0 -3.059392 0.886646 -1.281433 17 6 0 -1.332539 1.249932 0.812809 18 1 0 -2.048147 1.295364 1.634872 19 1 0 -0.325779 1.245501 1.235807 20 1 0 -1.449663 2.141009 0.195837 21 6 0 -1.336324 -1.254533 0.809826 22 1 0 -1.455898 -2.143761 0.190669 23 1 0 -0.329672 -1.254033 1.233100 24 1 0 -2.052271 -1.299850 1.631602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422951 0.000000 3 H 1.948932 0.968111 0.000000 4 O 3.477685 2.858942 1.894750 0.000000 5 C 4.385691 3.672616 2.776776 1.409376 0.000000 6 H 4.095908 3.547636 2.808449 2.022216 1.087435 7 H 5.250616 4.673766 3.749013 2.067903 1.094154 8 H 4.890186 3.901160 3.078818 2.070130 1.094367 9 C 4.387187 3.674309 2.776999 1.409370 2.345963 10 H 5.251916 4.675153 3.749180 2.067890 2.637427 11 H 4.098663 3.550649 2.808824 2.022205 3.264730 12 H 4.891575 3.902810 3.079031 2.070127 2.621119 13 C 1.519770 2.349411 3.199139 4.926587 5.765144 14 H 2.151093 2.590258 3.480561 5.265257 6.220758 15 H 2.161600 3.312704 4.061684 5.628989 6.490466 16 H 2.151066 2.590237 3.480065 5.262772 5.875270 17 C 1.526811 2.411032 2.565049 3.551187 4.103734 18 H 2.173434 3.362594 3.570518 4.434074 5.019850 19 H 2.159154 2.687303 2.423564 2.790896 3.269154 20 H 2.156678 2.646485 2.904549 3.996949 4.246938 21 C 1.526809 2.411001 2.565929 3.556330 4.770828 22 H 2.156660 2.646315 2.905700 4.004550 5.306874 23 H 2.159177 2.687444 2.424681 2.797568 4.073938 24 H 2.173396 3.362545 3.571216 4.438490 5.597778 6 7 8 9 10 6 H 0.000000 7 H 1.781203 0.000000 8 H 1.779065 1.781078 0.000000 9 C 3.264734 2.637435 2.621123 0.000000 10 H 3.617768 2.454799 3.017958 1.094156 0.000000 11 H 4.039263 3.617775 3.596135 1.087432 1.781205 12 H 3.596136 3.017953 2.418043 1.094367 1.781082 13 C 5.396313 6.690227 6.144497 5.768415 6.693170 14 H 6.008076 7.170803 6.488923 5.881903 6.865059 15 H 6.061857 7.337138 6.987883 6.493529 7.339965 16 H 5.378667 6.858217 6.148474 6.221873 7.170948 17 C 3.505623 4.845104 4.794797 4.766285 5.442831 18 H 4.400494 5.643836 5.795703 5.593672 6.182683 19 H 2.711681 3.879197 4.110542 4.066365 4.600797 20 H 3.465860 5.063613 4.791565 5.300745 6.014008 21 C 4.737385 5.448608 5.393046 4.109370 4.851892 22 H 5.420465 6.022134 5.777896 4.256829 5.075215 23 H 4.181807 4.609679 4.793866 3.273736 3.885441 24 H 5.466901 6.188087 6.317216 5.024827 5.650106 11 12 13 14 15 11 H 0.000000 12 H 1.779068 0.000000 13 C 5.402325 6.147668 0.000000 14 H 5.388487 6.154606 1.089798 0.000000 15 H 6.067501 6.990823 1.090190 1.773428 0.000000 16 H 6.012432 6.490421 1.089799 1.767716 1.773433 17 C 4.733716 5.389577 2.506657 3.453571 2.768442 18 H 5.463561 6.314081 2.777266 3.779153 2.592900 19 H 4.173987 4.787924 3.454335 4.284481 3.769577 20 H 5.416257 5.773189 2.739773 3.731140 3.107953 21 C 3.511296 4.799026 2.506647 2.738594 2.768447 22 H 3.477158 4.799300 2.739851 2.519430 3.108120 23 H 2.713669 4.113504 3.454345 3.733453 3.769517 24 H 4.405423 5.799487 2.777086 3.113375 2.592718 16 17 18 19 20 16 H 0.000000 17 C 2.738584 0.000000 18 H 3.113599 1.090847 0.000000 19 H 3.733352 1.092023 1.768698 0.000000 20 H 2.519321 1.090133 1.773166 1.773863 0.000000 21 C 3.453545 2.504470 2.772971 2.729987 3.452468 22 H 3.731172 3.452452 3.776779 3.722442 4.284777 23 H 4.284479 2.729877 3.100646 2.499538 3.722446 24 H 3.778999 2.773053 2.595220 3.101006 3.776780 21 22 23 24 21 C 0.000000 22 H 1.090128 0.000000 23 H 1.092021 1.773883 0.000000 24 H 1.090848 1.773170 1.768686 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.541238 -0.000097 -0.011536 2 8 0 -0.637792 0.000456 -1.110888 3 1 0 0.261443 -0.001244 -0.752262 4 8 0 1.933161 -0.000236 0.139612 5 6 0 2.684114 1.173327 -0.072897 6 1 0 2.020720 2.019469 0.089789 7 1 0 3.523588 1.228389 0.626692 8 1 0 3.071200 1.209673 -1.095874 9 6 0 2.685912 -1.172635 -0.072914 10 1 0 3.525463 -1.226410 0.626686 11 1 0 2.023816 -2.019793 0.089757 12 1 0 3.073063 -1.208369 -1.095888 13 6 0 -2.934862 0.004082 -0.617748 14 1 0 -3.070917 -0.878122 -1.242940 15 1 0 -3.695778 0.003929 0.162970 16 1 0 -3.067267 0.889586 -1.239047 17 6 0 -1.316939 1.249813 0.836147 18 1 0 -2.023295 1.294754 1.666200 19 1 0 -0.305518 1.244430 1.247867 20 1 0 -1.440485 2.141591 0.221445 21 6 0 -1.322059 -1.254645 0.830614 22 1 0 -1.449004 -2.143166 0.211911 23 1 0 -0.310741 -1.255097 1.242616 24 1 0 -2.028804 -1.300453 1.660290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1722678 0.8899688 0.8244266 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.1302986124 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000245 -0.000473 -0.000049 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679025312 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0055 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 -0.000234744 0.000001595 0.000359659 2 8 0.000351501 -0.000006151 -0.000064064 3 1 -0.000472803 0.000020375 -0.000080097 4 8 -0.000012988 -0.000016316 -0.000028109 5 6 0.000280121 0.000184981 -0.000030625 6 1 -0.000028269 -0.000029251 -0.000009836 7 1 -0.000091352 -0.000051494 -0.000001678 8 1 -0.000051148 -0.000074320 0.000066907 9 6 0.000287794 -0.000177798 -0.000025241 10 1 -0.000090866 0.000046500 -0.000004384 11 1 -0.000022138 0.000025187 -0.000009113 12 1 -0.000048851 0.000073421 0.000066410 13 6 0.000050357 -0.000000216 -0.000026558 14 1 0.000008713 0.000013551 0.000016877 15 1 0.000002595 -0.000000140 -0.000014687 16 1 0.000008168 -0.000014850 0.000018130 17 6 0.000076013 -0.000017871 -0.000109983 18 1 -0.000006437 -0.000015358 -0.000016280 19 1 -0.000028489 -0.000016712 -0.000007513 20 1 -0.000010681 -0.000023220 0.000015104 21 6 0.000059446 0.000024019 -0.000115007 22 1 -0.000005034 0.000024365 0.000018249 23 1 -0.000020425 0.000016779 -0.000007055 24 1 -0.000000484 0.000012925 -0.000011106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472803 RMS 0.000109695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256028 RMS 0.000057164 Search for a local minimum. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 DE= -5.62D-06 DEPred=-3.63D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 3.5676D-01 4.6774D-02 Trust test= 1.55D+00 RLast= 1.56D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00230 0.00399 0.00405 0.00501 0.00550 Eigenvalues --- 0.00960 0.01344 0.01540 0.01698 0.02385 Eigenvalues --- 0.03296 0.04434 0.05623 0.05632 0.05701 Eigenvalues --- 0.05736 0.05751 0.05818 0.06449 0.06540 Eigenvalues --- 0.07626 0.07721 0.07986 0.07988 0.12381 Eigenvalues --- 0.14505 0.15957 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16052 0.16117 0.16248 Eigenvalues --- 0.16443 0.16620 0.17829 0.19722 0.29348 Eigenvalues --- 0.29694 0.30571 0.33996 0.34419 0.34428 Eigenvalues --- 0.34437 0.34601 0.34614 0.34622 0.34690 Eigenvalues --- 0.34719 0.34766 0.34810 0.34821 0.34826 Eigenvalues --- 0.35241 0.35276 0.40546 0.41553 0.42696 Eigenvalues --- 0.53541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.29886417D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43712 -1.19251 -0.02907 -0.21920 0.00367 Iteration 1 RMS(Cart)= 0.01155994 RMS(Int)= 0.00005279 Iteration 2 RMS(Cart)= 0.00009969 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68899 0.00016 0.00066 0.00037 0.00103 2.69001 R2 2.87195 -0.00006 -0.00019 -0.00011 -0.00030 2.87165 R3 2.88525 -0.00012 -0.00026 -0.00018 -0.00043 2.88482 R4 2.88525 -0.00012 -0.00031 -0.00010 -0.00042 2.88483 R5 1.82947 -0.00026 -0.00026 -0.00076 -0.00101 1.82845 R6 3.58056 0.00020 0.01713 0.00440 0.02153 3.60209 R7 2.66333 0.00008 0.00027 0.00007 0.00034 2.66367 R8 2.66332 0.00009 0.00025 0.00010 0.00035 2.66367 R9 2.05495 -0.00001 0.00001 -0.00004 -0.00003 2.05492 R10 2.06765 -0.00007 -0.00004 -0.00016 -0.00020 2.06745 R11 2.06805 -0.00008 -0.00008 -0.00017 -0.00026 2.06780 R12 2.06765 -0.00007 -0.00003 -0.00017 -0.00020 2.06745 R13 2.05495 -0.00001 0.00000 -0.00003 -0.00004 2.05491 R14 2.06805 -0.00008 -0.00009 -0.00017 -0.00026 2.06780 R15 2.05942 -0.00002 -0.00006 -0.00002 -0.00008 2.05934 R16 2.06016 -0.00001 0.00011 -0.00016 -0.00004 2.06012 R17 2.05942 -0.00002 -0.00006 -0.00003 -0.00008 2.05934 R18 2.06140 -0.00001 -0.00007 0.00001 -0.00006 2.06134 R19 2.06362 -0.00003 -0.00005 -0.00007 -0.00012 2.06351 R20 2.06005 -0.00003 0.00007 -0.00015 -0.00008 2.05997 R21 2.06004 -0.00003 0.00004 -0.00014 -0.00009 2.05995 R22 2.06362 -0.00002 -0.00001 -0.00009 -0.00010 2.06352 R23 2.06140 -0.00001 -0.00006 0.00002 -0.00005 2.06136 A1 1.84839 0.00000 0.00020 -0.00059 -0.00039 1.84800 A2 1.91277 -0.00002 -0.00017 -0.00026 -0.00043 1.91234 A3 1.91274 -0.00002 -0.00049 0.00001 -0.00049 1.91225 A4 1.93256 0.00001 0.00036 0.00013 0.00049 1.93305 A5 1.93255 0.00001 0.00039 0.00014 0.00054 1.93308 A6 1.92340 0.00002 -0.00028 0.00051 0.00023 1.92362 A7 1.87921 -0.00007 -0.00230 0.00095 -0.00135 1.87785 A8 1.98185 0.00009 0.00170 0.00157 0.00326 1.98511 A9 1.98211 0.00012 0.00180 0.00160 0.00339 1.98550 A10 1.96639 -0.00020 -0.00086 -0.00006 -0.00094 1.96545 A11 1.87581 -0.00002 -0.00008 -0.00009 -0.00018 1.87564 A12 1.93296 -0.00008 -0.00059 0.00008 -0.00051 1.93245 A13 1.93592 -0.00009 -0.00081 0.00011 -0.00070 1.93522 A14 1.91054 0.00005 0.00056 -0.00015 0.00041 1.91094 A15 1.90687 0.00005 0.00081 -0.00017 0.00064 1.90751 A16 1.90142 0.00008 0.00016 0.00021 0.00037 1.90179 A17 1.93295 -0.00007 -0.00063 0.00013 -0.00050 1.93245 A18 1.87581 -0.00001 -0.00012 -0.00005 -0.00017 1.87563 A19 1.93592 -0.00009 -0.00081 0.00010 -0.00070 1.93522 A20 1.91054 0.00004 0.00060 -0.00019 0.00041 1.91095 A21 1.90142 0.00008 0.00019 0.00017 0.00036 1.90178 A22 1.90688 0.00005 0.00081 -0.00018 0.00063 1.90751 A23 1.91887 -0.00001 -0.00034 0.00021 -0.00014 1.91873 A24 1.93305 0.00001 -0.00001 -0.00002 -0.00003 1.93302 A25 1.91883 -0.00001 -0.00023 0.00017 -0.00007 1.91876 A26 1.90030 0.00000 0.00018 -0.00013 0.00005 1.90035 A27 1.89182 0.00001 0.00021 -0.00007 0.00013 1.89195 A28 1.90031 0.00000 0.00021 -0.00015 0.00006 1.90037 A29 1.94021 -0.00003 -0.00063 0.00003 -0.00060 1.93960 A30 1.91915 -0.00001 -0.00052 0.00022 -0.00030 1.91885 A31 1.91768 0.00000 0.00010 0.00002 0.00013 1.91781 A32 1.88920 0.00002 0.00034 -0.00014 0.00020 1.88940 A33 1.89862 0.00001 0.00037 -0.00024 0.00013 1.89874 A34 1.89821 0.00001 0.00037 0.00010 0.00047 1.89868 A35 1.91767 0.00001 0.00009 0.00001 0.00010 1.91777 A36 1.91919 -0.00002 -0.00047 0.00012 -0.00036 1.91883 A37 1.94015 -0.00002 -0.00066 0.00020 -0.00046 1.93969 A38 1.89825 0.00001 0.00026 0.00009 0.00035 1.89860 A39 1.89863 0.00001 0.00040 -0.00025 0.00014 1.89878 A40 1.88918 0.00001 0.00042 -0.00017 0.00025 1.88943 A41 3.04534 0.00001 -0.00889 0.00041 -0.00847 3.03687 A42 3.08443 -0.00004 -0.00790 -0.00075 -0.00865 3.07578 D1 3.14059 0.00001 0.00007 0.00049 0.00056 3.14115 D2 1.05534 0.00001 -0.00038 0.00080 0.00042 1.05576 D3 -1.05738 0.00001 0.00039 0.00033 0.00072 -1.05666 D4 1.04069 0.00000 -0.00016 0.00011 -0.00005 1.04065 D5 3.14159 0.00000 -0.00016 0.00007 -0.00010 3.14149 D6 -1.04072 0.00000 -0.00005 -0.00003 -0.00008 -1.04080 D7 3.11289 -0.00002 -0.00005 -0.00047 -0.00052 3.11237 D8 -1.06940 -0.00002 -0.00006 -0.00051 -0.00057 -1.06997 D9 1.03148 -0.00002 0.00005 -0.00061 -0.00056 1.03092 D10 -1.03146 0.00002 0.00011 0.00037 0.00048 -1.03098 D11 1.06944 0.00002 0.00010 0.00033 0.00043 1.06987 D12 -3.11287 0.00002 0.00021 0.00023 0.00044 -3.11243 D13 3.10354 0.00001 -0.00090 0.00002 -0.00088 3.10266 D14 -1.08784 0.00000 -0.00122 0.00001 -0.00120 -1.08904 D15 1.00091 0.00001 -0.00102 0.00029 -0.00073 1.00018 D16 1.07077 0.00001 -0.00125 0.00081 -0.00044 1.07033 D17 -3.12060 0.00001 -0.00157 0.00080 -0.00077 -3.12137 D18 -1.03185 0.00002 -0.00137 0.00108 -0.00029 -1.03215 D19 -1.07338 -0.00002 -0.00180 0.00019 -0.00161 -1.07500 D20 1.01843 -0.00003 -0.00212 0.00018 -0.00194 1.01649 D21 3.10718 -0.00001 -0.00192 0.00046 -0.00147 3.10571 D22 -1.00065 -0.00001 0.00102 -0.00067 0.00035 -1.00030 D23 1.08816 0.00000 0.00110 -0.00048 0.00062 1.08878 D24 -3.10324 -0.00001 0.00089 -0.00049 0.00040 -3.10284 D25 1.03209 -0.00002 0.00120 -0.00130 -0.00010 1.03199 D26 3.12090 -0.00001 0.00128 -0.00111 0.00017 3.12107 D27 -1.07051 -0.00001 0.00107 -0.00112 -0.00005 -1.07055 D28 -3.10693 0.00001 0.00173 -0.00068 0.00105 -3.10588 D29 -1.01812 0.00002 0.00181 -0.00049 0.00132 -1.01680 D30 1.07366 0.00002 0.00160 -0.00050 0.00110 1.07476 D31 -1.98800 -0.00003 0.00429 0.00105 0.00537 -1.98263 D32 1.98811 0.00005 -0.00104 -0.00198 -0.00305 1.98506 D33 0.83417 -0.00005 -0.00619 -0.00355 -0.00974 0.82443 D34 2.92038 -0.00005 -0.00591 -0.00374 -0.00965 2.91073 D35 -1.24928 -0.00005 -0.00665 -0.00335 -0.01000 -1.25928 D36 3.11872 0.00001 -0.00285 0.00015 -0.00270 3.11602 D37 -1.07826 0.00002 -0.00256 -0.00004 -0.00261 -1.08087 D38 1.03527 0.00001 -0.00331 0.00035 -0.00296 1.03231 D39 -2.92050 0.00004 0.00587 0.00371 0.00958 -2.91092 D40 -0.83430 0.00004 0.00616 0.00353 0.00968 -0.82462 D41 1.24916 0.00005 0.00660 0.00333 0.00993 1.25909 D42 1.07827 -0.00001 0.00257 0.00002 0.00260 1.08087 D43 -3.11872 -0.00001 0.00286 -0.00016 0.00270 -3.11602 D44 -1.03526 0.00000 0.00331 -0.00036 0.00295 -1.03230 Item Value Threshold Converged? Maximum Force 0.000256 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.035004 0.000006 NO RMS Displacement 0.011592 0.000004 NO Predicted change in Energy=-4.612651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548926 -0.000238 -0.039422 2 8 0 -0.641971 -0.000114 -1.136586 3 1 0 0.255242 0.000202 -0.774356 4 8 0 1.922641 -0.000279 0.149315 5 6 0 2.679115 1.173164 -0.044648 6 1 0 2.011906 2.019400 0.100934 7 1 0 3.500481 1.227763 0.675988 8 1 0 3.091755 1.208200 -1.057487 9 6 0 2.680513 -1.172368 -0.047372 10 1 0 3.501946 -1.227660 0.673136 11 1 0 2.014311 -2.019726 0.096238 12 1 0 3.093198 -1.204558 -1.060286 13 6 0 -2.940422 -0.000089 -0.650123 14 1 0 -3.072509 -0.883822 -1.273932 15 1 0 -3.703843 -0.000273 0.128113 16 1 0 -3.072521 0.883909 -1.273551 17 6 0 -1.328993 1.251748 0.805925 18 1 0 -2.038457 1.297255 1.633251 19 1 0 -0.319079 1.248081 1.221182 20 1 0 -1.451611 2.141972 0.188863 21 6 0 -1.329005 -1.252550 0.805458 22 1 0 -1.451814 -2.142507 0.188070 23 1 0 -0.318971 -1.249185 1.220442 24 1 0 -2.038280 -1.298320 1.632942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423494 0.000000 3 H 1.948114 0.967575 0.000000 4 O 3.476694 2.868933 1.906145 0.000000 5 C 4.387850 3.687617 2.789888 1.409554 0.000000 6 H 4.096115 3.557099 2.815877 2.022230 1.087417 7 H 5.245599 4.685404 3.760583 2.067620 1.094048 8 H 4.902315 3.925173 3.096002 2.069690 1.094231 9 C 4.388861 3.687745 2.790226 1.409555 2.345534 10 H 5.246485 4.685510 3.760846 2.067620 2.637465 11 H 4.097974 3.557320 2.816446 2.022223 3.264409 12 H 4.903250 3.925301 3.096320 2.069692 2.618502 13 C 1.519611 2.349367 3.198078 4.928335 5.772549 14 H 2.150823 2.589849 3.479224 5.268568 6.230851 15 H 2.161421 3.312783 4.060642 5.626525 6.492223 16 H 2.150845 2.589948 3.479101 5.268584 5.888564 17 C 1.526581 2.410914 2.563876 3.545679 4.098119 18 H 2.172778 3.362341 3.569310 4.424473 5.008615 19 H 2.158691 2.687251 2.422647 2.780758 3.255319 20 H 2.156536 2.645915 2.903156 3.997046 4.249236 21 C 1.526589 2.410839 2.564184 3.545689 4.761491 22 H 2.156502 2.645828 2.903706 3.997198 5.302114 23 H 2.158683 2.687022 2.422789 2.780630 4.056692 24 H 2.172852 3.362336 3.569522 4.424359 5.583579 6 7 8 9 10 6 H 0.000000 7 H 1.781357 0.000000 8 H 1.779342 1.781116 0.000000 9 C 3.264416 2.637466 2.618502 0.000000 10 H 3.618153 2.455425 3.016078 1.094048 0.000000 11 H 4.039130 3.618148 3.593254 1.087412 1.781358 12 H 3.593262 3.016076 2.412760 1.094230 1.781112 13 C 5.400738 6.689651 6.165474 5.773427 6.690445 14 H 6.014169 7.173923 6.513183 5.889394 6.865330 15 H 6.062146 7.328747 7.003300 6.493428 7.329865 16 H 5.387944 6.864641 6.176580 6.231307 7.174394 17 C 3.499702 4.831282 4.797626 4.762414 5.431673 18 H 4.390322 5.621478 5.793709 5.584998 6.163852 19 H 2.698774 3.858327 4.102159 4.057752 4.585834 20 H 3.466800 5.059277 4.802862 5.302367 6.010545 21 C 4.729027 5.430714 5.391565 4.099997 4.832826 22 H 5.415387 6.010159 5.781234 4.251203 5.060827 23 H 4.167725 4.584748 4.781292 3.257324 3.859976 24 H 5.455119 6.162364 6.311759 5.010621 5.623195 11 12 13 14 15 11 H 0.000000 12 H 1.779338 0.000000 13 C 5.402349 6.166324 0.000000 14 H 5.389192 6.177739 1.089756 0.000000 15 H 6.064363 7.004453 1.090167 1.773407 0.000000 16 H 6.015254 6.513315 1.089754 1.767731 1.773417 17 C 4.731161 5.391842 2.506765 3.453449 2.768916 18 H 5.457994 6.312535 2.776767 3.778634 2.592785 19 H 4.169984 4.781649 3.454150 4.283921 3.769591 20 H 5.416726 5.780564 2.740234 3.731288 3.108932 21 C 3.502758 4.799915 2.506799 2.738545 2.768908 22 H 3.469515 4.805755 2.740160 2.519601 3.108761 23 H 2.702180 4.104462 3.454166 3.733278 3.769658 24 H 4.393789 5.796062 2.776987 3.113095 2.592979 16 17 18 19 20 16 H 0.000000 17 C 2.738506 0.000000 18 H 3.112818 1.090815 0.000000 19 H 3.733331 1.091961 1.768751 0.000000 20 H 2.519668 1.090091 1.773186 1.774078 0.000000 21 C 3.453489 2.504298 2.773098 2.728724 3.452246 22 H 3.731249 3.452216 3.776859 3.721088 4.284479 23 H 4.283938 2.728852 3.100226 2.497266 3.721152 24 H 3.778820 2.773065 2.595576 3.099896 3.776924 21 22 23 24 21 C 0.000000 22 H 1.090079 0.000000 23 H 1.091967 1.774021 0.000000 24 H 1.090824 1.773203 1.768783 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.542142 -0.000077 -0.011115 2 8 0 -0.649125 -0.001177 -1.119652 3 1 0 0.252594 -0.000557 -0.768790 4 8 0 1.931533 -0.000210 0.133736 5 6 0 2.685577 1.172967 -0.071001 6 1 0 2.020320 2.019410 0.082114 7 1 0 3.515988 1.228252 0.639140 8 1 0 3.085387 1.206908 -1.089010 9 6 0 2.686776 -1.172567 -0.071284 10 1 0 3.517244 -1.227173 0.638843 11 1 0 2.022383 -2.019719 0.081622 12 1 0 3.086625 -1.205852 -1.089298 13 6 0 -2.941245 -0.000451 -0.604182 14 1 0 -3.081267 -0.884826 -1.225346 15 1 0 -3.694771 0.000243 0.183639 16 1 0 -3.081150 0.882905 -1.226817 17 6 0 -1.311457 1.252775 0.830072 18 1 0 -2.010405 1.299208 1.666250 19 1 0 -0.296376 1.249459 1.232538 20 1 0 -1.441800 2.142363 0.213677 21 6 0 -1.311650 -1.251522 0.832230 22 1 0 -1.442314 -2.142115 0.217377 23 1 0 -0.296452 -1.247806 1.234414 24 1 0 -2.010414 -1.296366 1.668660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1746227 0.8896328 0.8240738 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0999761508 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001036 -0.000823 -0.000171 Ang= 0.15 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679030364 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0055 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 -0.000020828 -0.000006431 0.000066883 2 8 0.000050673 0.000014408 0.000016577 3 1 -0.000024890 -0.000011675 0.000042199 4 8 -0.000064371 0.000006224 -0.000233461 5 6 0.000065682 -0.000056241 0.000071991 6 1 0.000008452 0.000013587 -0.000012271 7 1 -0.000013109 0.000024177 0.000008927 8 1 -0.000000551 0.000020609 0.000002298 9 6 0.000062874 0.000055882 0.000071406 10 1 -0.000013575 -0.000023547 0.000009238 11 1 0.000006747 -0.000014616 -0.000011385 12 1 -0.000000899 -0.000020073 0.000001943 13 6 0.000032818 -0.000005226 -0.000000481 14 1 -0.000008514 0.000001001 -0.000002954 15 1 -0.000010328 0.000000724 -0.000007331 16 1 -0.000008127 0.000000679 -0.000002445 17 6 -0.000002315 -0.000035316 -0.000055737 18 1 -0.000002825 0.000022181 0.000024453 19 1 -0.000016489 0.000013802 0.000010539 20 1 -0.000006524 -0.000008178 0.000010261 21 6 0.000001985 0.000037190 -0.000048413 22 1 -0.000011912 0.000001635 0.000007769 23 1 -0.000022613 -0.000010660 0.000011304 24 1 -0.000001363 -0.000020137 0.000018690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233461 RMS 0.000039168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199790 RMS 0.000030213 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 DE= -5.05D-06 DEPred=-4.61D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 3.5676D-01 1.0895D-01 Trust test= 1.10D+00 RLast= 3.63D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00230 0.00390 0.00405 0.00445 0.00501 Eigenvalues --- 0.00959 0.01344 0.01480 0.01696 0.02195 Eigenvalues --- 0.03720 0.04536 0.05629 0.05637 0.05701 Eigenvalues --- 0.05737 0.05746 0.05819 0.06404 0.06545 Eigenvalues --- 0.07633 0.07736 0.07990 0.07992 0.12413 Eigenvalues --- 0.14520 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16026 0.16053 0.16124 0.16281 Eigenvalues --- 0.16496 0.16632 0.17993 0.19953 0.29259 Eigenvalues --- 0.29695 0.30596 0.33868 0.34419 0.34428 Eigenvalues --- 0.34437 0.34601 0.34617 0.34629 0.34685 Eigenvalues --- 0.34711 0.34766 0.34810 0.34825 0.34830 Eigenvalues --- 0.35241 0.35279 0.40585 0.41541 0.42010 Eigenvalues --- 0.54244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.13771759D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60321 -1.38917 0.71091 -0.00599 0.08104 Iteration 1 RMS(Cart)= 0.00283282 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 0.00008 0.00011 0.00023 0.00034 2.69036 R2 2.87165 0.00000 -0.00004 -0.00001 -0.00006 2.87159 R3 2.88482 -0.00001 -0.00011 -0.00008 -0.00019 2.88463 R4 2.88483 -0.00002 -0.00006 -0.00015 -0.00022 2.88462 R5 1.82845 0.00000 -0.00049 0.00026 -0.00023 1.82822 R6 3.60209 0.00000 0.00445 0.00136 0.00581 3.60791 R7 2.66367 0.00002 -0.00006 0.00009 0.00002 2.66370 R8 2.66367 0.00002 -0.00004 0.00006 0.00002 2.66369 R9 2.05492 0.00000 -0.00002 0.00004 0.00002 2.05494 R10 2.06745 0.00000 -0.00008 0.00005 -0.00003 2.06742 R11 2.06780 0.00000 -0.00008 0.00005 -0.00003 2.06776 R12 2.06745 0.00000 -0.00008 0.00005 -0.00003 2.06742 R13 2.05491 0.00001 -0.00002 0.00004 0.00002 2.05494 R14 2.06780 0.00000 -0.00008 0.00005 -0.00003 2.06776 R15 2.05934 0.00000 -0.00001 -0.00001 -0.00002 2.05933 R16 2.06012 0.00000 -0.00009 0.00012 0.00003 2.06015 R17 2.05934 0.00000 -0.00001 0.00000 -0.00001 2.05933 R18 2.06134 0.00002 -0.00001 0.00007 0.00006 2.06140 R19 2.06351 -0.00001 -0.00003 0.00000 -0.00003 2.06348 R20 2.05997 -0.00001 -0.00008 0.00003 -0.00005 2.05993 R21 2.05995 0.00000 -0.00007 0.00004 -0.00003 2.05993 R22 2.06352 -0.00002 -0.00005 0.00001 -0.00004 2.06348 R23 2.06136 0.00002 0.00000 0.00004 0.00004 2.06140 A1 1.84800 -0.00001 -0.00030 0.00012 -0.00018 1.84782 A2 1.91234 0.00000 -0.00019 0.00015 -0.00004 1.91230 A3 1.91225 0.00001 -0.00003 0.00001 -0.00002 1.91223 A4 1.93305 -0.00001 0.00013 -0.00010 0.00002 1.93307 A5 1.93308 -0.00001 0.00013 -0.00014 -0.00001 1.93307 A6 1.92362 0.00002 0.00025 -0.00003 0.00022 1.92384 A7 1.87785 0.00020 0.00035 0.00020 0.00055 1.87840 A8 1.98511 0.00006 0.00107 0.00140 0.00246 1.98758 A9 1.98550 0.00006 0.00108 0.00144 0.00252 1.98802 A10 1.96545 -0.00007 -0.00004 0.00002 -0.00002 1.96543 A11 1.87564 0.00001 -0.00004 0.00008 0.00004 1.87568 A12 1.93245 0.00002 0.00006 -0.00003 0.00003 1.93248 A13 1.93522 0.00002 0.00006 -0.00005 0.00001 1.93522 A14 1.91094 -0.00002 -0.00008 -0.00002 -0.00011 1.91084 A15 1.90751 -0.00003 -0.00007 -0.00001 -0.00009 1.90742 A16 1.90179 -0.00001 0.00008 0.00004 0.00011 1.90190 A17 1.93245 0.00002 0.00009 -0.00007 0.00002 1.93247 A18 1.87563 0.00001 -0.00002 0.00008 0.00005 1.87568 A19 1.93522 0.00002 0.00006 -0.00005 0.00000 1.93522 A20 1.91095 -0.00002 -0.00010 -0.00001 -0.00011 1.91083 A21 1.90178 0.00000 0.00006 0.00006 0.00011 1.90189 A22 1.90751 -0.00002 -0.00008 0.00000 -0.00008 1.90743 A23 1.91873 0.00001 0.00013 -0.00011 0.00001 1.91874 A24 1.93302 0.00001 -0.00004 0.00016 0.00012 1.93314 A25 1.91876 0.00001 0.00010 -0.00010 0.00001 1.91877 A26 1.90035 -0.00001 -0.00007 0.00001 -0.00006 1.90030 A27 1.89195 -0.00001 -0.00005 0.00003 -0.00002 1.89193 A28 1.90037 -0.00001 -0.00008 0.00001 -0.00007 1.90030 A29 1.93960 0.00003 -0.00005 0.00015 0.00011 1.93971 A30 1.91885 0.00002 0.00011 -0.00002 0.00009 1.91894 A31 1.91781 -0.00001 0.00002 -0.00007 -0.00005 1.91776 A32 1.88940 -0.00003 -0.00004 -0.00005 -0.00009 1.88931 A33 1.89874 -0.00002 -0.00011 0.00002 -0.00010 1.89865 A34 1.89868 -0.00001 0.00007 -0.00003 0.00004 1.89872 A35 1.91777 0.00000 0.00001 0.00000 0.00001 1.91777 A36 1.91883 0.00002 0.00005 0.00004 0.00009 1.91892 A37 1.93969 0.00003 0.00005 -0.00002 0.00003 1.93972 A38 1.89860 0.00000 0.00007 0.00001 0.00008 1.89868 A39 1.89878 -0.00002 -0.00012 0.00001 -0.00011 1.89867 A40 1.88943 -0.00003 -0.00006 -0.00005 -0.00011 1.88933 A41 3.03687 0.00007 -0.00104 0.00196 0.00092 3.03779 A42 3.07578 0.00005 0.00050 0.00048 0.00098 3.07676 D1 3.14115 0.00000 0.00014 0.00005 0.00019 3.14134 D2 1.05576 0.00001 0.00026 0.00003 0.00029 1.05605 D3 -1.05666 -0.00002 0.00010 -0.00004 0.00006 -1.05660 D4 1.04065 0.00000 0.00007 -0.00011 -0.00004 1.04061 D5 3.14149 0.00000 0.00004 -0.00007 -0.00003 3.14147 D6 -1.04080 0.00000 -0.00002 -0.00001 -0.00003 -1.04083 D7 3.11237 0.00000 -0.00027 0.00009 -0.00018 3.11218 D8 -1.06997 0.00000 -0.00030 0.00013 -0.00017 -1.07014 D9 1.03092 -0.00001 -0.00036 0.00018 -0.00017 1.03075 D10 -1.03098 0.00000 0.00022 -0.00012 0.00010 -1.03088 D11 1.06987 0.00000 0.00019 -0.00008 0.00011 1.06998 D12 -3.11243 0.00000 0.00013 -0.00002 0.00011 -3.11232 D13 3.10266 -0.00002 0.00000 0.00012 0.00012 3.10278 D14 -1.08904 -0.00002 -0.00001 0.00014 0.00013 -1.08891 D15 1.00018 -0.00001 0.00016 0.00005 0.00020 1.00039 D16 1.07033 0.00000 0.00041 -0.00006 0.00035 1.07069 D17 -3.12137 0.00000 0.00039 -0.00003 0.00036 -3.12101 D18 -1.03215 0.00001 0.00056 -0.00013 0.00043 -1.03171 D19 -1.07500 0.00001 -0.00001 0.00021 0.00021 -1.07479 D20 1.01649 0.00001 -0.00002 0.00024 0.00021 1.01670 D21 3.10571 0.00002 0.00015 0.00014 0.00029 3.10600 D22 -1.00030 0.00001 -0.00037 0.00016 -0.00020 -1.00050 D23 1.08878 0.00002 -0.00025 0.00021 -0.00004 1.08874 D24 -3.10284 0.00002 -0.00026 0.00016 -0.00010 -3.10294 D25 1.03199 -0.00001 -0.00068 0.00024 -0.00044 1.03155 D26 3.12107 0.00000 -0.00056 0.00028 -0.00028 3.12079 D27 -1.07055 0.00000 -0.00057 0.00023 -0.00033 -1.07089 D28 -3.10588 -0.00002 -0.00026 -0.00001 -0.00027 -3.10616 D29 -1.01680 -0.00001 -0.00014 0.00003 -0.00011 -1.01692 D30 1.07476 -0.00001 -0.00015 -0.00001 -0.00016 1.07459 D31 -1.98263 -0.00001 0.00061 0.00157 0.00217 -1.98046 D32 1.98506 0.00000 -0.00168 -0.00078 -0.00246 1.98261 D33 0.82443 -0.00005 -0.00273 -0.00290 -0.00563 0.81880 D34 2.91073 -0.00005 -0.00282 -0.00290 -0.00572 2.90501 D35 -1.25928 -0.00004 -0.00264 -0.00291 -0.00555 -1.26483 D36 3.11602 0.00003 -0.00020 0.00051 0.00032 3.11634 D37 -1.08087 0.00002 -0.00029 0.00052 0.00023 -1.08064 D38 1.03231 0.00004 -0.00011 0.00051 0.00040 1.03271 D39 -2.91092 0.00006 0.00280 0.00287 0.00567 -2.90524 D40 -0.82462 0.00005 0.00271 0.00287 0.00558 -0.81904 D41 1.25909 0.00004 0.00263 0.00288 0.00552 1.26461 D42 1.08087 -0.00002 0.00028 -0.00052 -0.00025 1.08062 D43 -3.11602 -0.00003 0.00019 -0.00053 -0.00034 -3.11636 D44 -1.03230 -0.00004 0.00011 -0.00051 -0.00041 -1.03271 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.012856 0.000006 NO RMS Displacement 0.002832 0.000004 NO Predicted change in Energy=-7.358296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551009 -0.000239 -0.039014 2 8 0 -0.644417 -0.000050 -1.136713 3 1 0 0.253039 0.000021 -0.775413 4 8 0 1.925222 -0.000256 0.145961 5 6 0 2.682361 1.173203 -0.045389 6 1 0 2.014678 2.019471 0.097896 7 1 0 3.501187 1.227869 0.678107 8 1 0 3.098416 1.208293 -1.056808 9 6 0 2.683905 -1.172330 -0.047731 10 1 0 3.502811 -1.227345 0.675647 11 1 0 2.017351 -2.019765 0.093880 12 1 0 3.100001 -1.204852 -1.059220 13 6 0 -2.942636 0.000024 -0.649343 14 1 0 -3.074917 -0.883615 -1.273231 15 1 0 -3.705961 -0.000229 0.129011 16 1 0 -3.074877 0.884093 -1.272630 17 6 0 -1.330717 1.251666 0.806178 18 1 0 -2.039697 1.297202 1.633961 19 1 0 -0.320601 1.248157 1.220900 20 1 0 -1.453838 2.141846 0.189195 21 6 0 -1.330887 -1.252644 0.805469 22 1 0 -1.454286 -2.142466 0.188029 23 1 0 -0.320689 -1.249591 1.220003 24 1 0 -2.039734 -1.298461 1.633345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423675 0.000000 3 H 1.948557 0.967453 0.000000 4 O 3.481149 2.871986 1.909221 0.000000 5 C 4.392997 3.692555 2.794798 1.409567 0.000000 6 H 4.100256 3.559988 2.818549 2.022278 1.087428 7 H 5.248542 4.689071 3.764411 2.067640 1.094034 8 H 4.910560 3.933863 3.104073 2.069693 1.094213 9 C 4.394129 3.692947 2.795181 1.409565 2.345535 10 H 5.249536 4.689393 3.764707 2.067632 2.637359 11 H 4.102358 3.560705 2.819221 2.022280 3.264457 12 H 4.911599 3.934237 3.104425 2.069690 2.618668 13 C 1.519582 2.349327 3.198161 4.932399 5.777690 14 H 2.150800 2.589721 3.479070 5.272175 6.235732 15 H 2.161493 3.312870 4.060993 5.631208 6.497539 16 H 2.150819 2.589848 3.479056 5.272140 5.893682 17 C 1.526481 2.410939 2.564436 3.550259 4.103184 18 H 2.172790 3.362485 3.569930 4.429235 5.013324 19 H 2.158652 2.687232 2.423256 2.785273 3.259890 20 H 2.156397 2.645923 2.903672 4.001064 4.254578 21 C 1.526474 2.410872 2.564601 3.550447 4.766010 22 H 2.156396 2.645898 2.904038 4.001488 5.306599 23 H 2.158632 2.687055 2.423300 2.785413 4.060722 24 H 2.172790 3.362440 3.570012 4.429281 5.587974 6 7 8 9 10 6 H 0.000000 7 H 1.781288 0.000000 8 H 1.779280 1.781162 0.000000 9 C 3.264455 2.637375 2.618668 0.000000 10 H 3.618031 2.455215 3.016168 1.094034 0.000000 11 H 4.039239 3.618040 3.593486 1.087425 1.781285 12 H 3.593480 3.016187 2.413147 1.094213 1.781159 13 C 5.404766 6.692726 6.174160 5.778782 6.693716 14 H 6.017631 7.177132 6.521730 5.894849 6.868973 15 H 6.066784 7.331623 7.011863 6.498880 7.332872 16 H 5.391753 6.867909 6.185566 6.236411 7.177739 17 C 3.504691 4.833660 4.805187 4.766772 5.433740 18 H 4.395353 5.623154 5.800719 5.589195 6.165314 19 H 2.703625 3.860194 4.108432 4.061433 4.587361 20 H 3.471875 5.062278 4.811139 5.306676 6.013023 21 C 4.732885 5.433056 5.398426 4.105235 4.835507 22 H 5.418815 6.012990 5.788290 4.256920 5.064388 23 H 4.171311 4.586742 4.786997 3.262010 3.862121 24 H 5.459353 6.164141 6.318332 5.015446 5.625127 11 12 13 14 15 11 H 0.000000 12 H 1.779284 0.000000 13 C 5.406793 6.175208 0.000000 14 H 5.393610 6.186971 1.089748 0.000000 15 H 6.069272 7.013139 1.090183 1.773378 0.000000 16 H 6.019180 6.522143 1.089748 1.767707 1.773383 17 C 4.734891 5.398653 2.506678 3.453346 2.769039 18 H 5.462029 6.319018 2.776950 3.778810 2.593190 19 H 4.173189 4.787140 3.454087 4.283853 3.769794 20 H 5.420078 5.787605 2.739903 3.730951 3.108723 21 C 3.507924 4.807506 2.506669 2.738397 2.768955 22 H 3.475080 4.814175 2.739826 2.519213 3.108489 23 H 2.706983 4.110715 3.454070 3.733085 3.769779 24 H 4.398884 5.803064 2.777042 3.113179 2.593210 16 17 18 19 20 16 H 0.000000 17 C 2.738366 0.000000 18 H 3.112961 1.090848 0.000000 19 H 3.733132 1.091944 1.768705 0.000000 20 H 2.519254 1.090067 1.773133 1.774069 0.000000 21 C 3.453352 2.504310 2.773180 2.728968 3.452169 22 H 3.730938 3.452175 3.776870 3.721342 4.284312 23 H 4.283850 2.729047 3.100404 2.497748 3.721349 24 H 3.778855 2.773096 2.595663 3.100128 3.776844 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091946 1.774045 0.000000 24 H 1.090845 1.773142 1.768716 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.544133 -0.000079 -0.010906 2 8 0 -0.651086 -0.000970 -1.119652 3 1 0 0.250739 -0.000646 -0.769397 4 8 0 1.934107 -0.000225 0.131379 5 6 0 2.688927 1.172993 -0.070325 6 1 0 2.023117 2.019449 0.080372 7 1 0 3.516577 1.228250 0.643013 8 1 0 3.092536 1.207123 -1.086808 9 6 0 2.690267 -1.172541 -0.070541 10 1 0 3.517988 -1.226965 0.642780 11 1 0 2.025439 -2.019789 0.080018 12 1 0 3.093912 -1.206023 -1.087031 13 6 0 -2.943148 -0.000254 -0.604105 14 1 0 -3.083145 -0.884451 -1.225513 15 1 0 -3.696860 0.000270 0.183562 16 1 0 -3.082965 0.883256 -1.226529 17 6 0 -1.313388 1.252579 0.830372 18 1 0 -2.012149 1.298933 1.666755 19 1 0 -0.298257 1.249362 1.232665 20 1 0 -1.444008 2.142205 0.214133 21 6 0 -1.313754 -1.251730 0.831956 22 1 0 -1.444790 -2.142106 0.216892 23 1 0 -0.298543 -1.248386 1.234054 24 1 0 -2.012388 -1.296730 1.668513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1748278 0.8878262 0.8225045 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.9388079634 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000049 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679032128 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0055 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 0.000046213 -0.000005827 -0.000034297 2 8 -0.000067890 0.000011286 0.000044451 3 1 0.000078074 -0.000006845 0.000104636 4 8 -0.000108626 0.000004497 -0.000244762 5 6 0.000013538 -0.000068909 0.000073474 6 1 0.000006773 0.000003927 -0.000010595 7 1 0.000002195 0.000019441 0.000009191 8 1 0.000014687 0.000014746 -0.000004163 9 6 0.000013344 0.000068249 0.000073813 10 1 0.000002588 -0.000019827 0.000009125 11 1 0.000005583 -0.000003406 -0.000010325 12 1 0.000014243 -0.000015060 -0.000003942 13 6 0.000001988 -0.000000341 -0.000008395 14 1 -0.000006643 -0.000002747 -0.000006117 15 1 0.000006807 0.000000635 -0.000004944 16 1 -0.000006597 0.000003276 -0.000006134 17 6 -0.000016899 -0.000012083 -0.000012121 18 1 0.000004316 0.000009504 0.000006298 19 1 0.000002489 0.000013845 0.000006637 20 1 0.000003228 0.000005113 0.000004384 21 6 -0.000012204 0.000009557 -0.000005805 22 1 0.000000947 -0.000003964 0.000004043 23 1 -0.000000149 -0.000013848 0.000006866 24 1 0.000001997 -0.000011221 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244762 RMS 0.000041460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087900 RMS 0.000020973 Search for a local minimum. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 DE= -1.76D-06 DEPred=-7.36D-07 R= 2.40D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 3.5676D-01 4.7504D-02 Trust test= 2.40D+00 RLast= 1.58D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00201 0.00230 0.00405 0.00408 0.00501 Eigenvalues --- 0.00961 0.01344 0.01373 0.01602 0.01706 Eigenvalues --- 0.04487 0.04732 0.05634 0.05640 0.05701 Eigenvalues --- 0.05737 0.05803 0.05826 0.06442 0.06550 Eigenvalues --- 0.07633 0.07718 0.07990 0.07992 0.12443 Eigenvalues --- 0.14781 0.15898 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16027 0.16068 0.16124 0.16325 Eigenvalues --- 0.16442 0.16750 0.17638 0.18418 0.29687 Eigenvalues --- 0.30045 0.30664 0.34085 0.34419 0.34428 Eigenvalues --- 0.34437 0.34604 0.34614 0.34625 0.34704 Eigenvalues --- 0.34735 0.34769 0.34810 0.34815 0.34866 Eigenvalues --- 0.35241 0.35317 0.40729 0.41551 0.44170 Eigenvalues --- 0.54203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.87029180D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22841 -1.05676 -0.35704 0.19735 -0.01196 Iteration 1 RMS(Cart)= 0.00632441 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69036 -0.00004 0.00041 0.00001 0.00042 2.69078 R2 2.87159 0.00001 -0.00007 0.00003 -0.00004 2.87155 R3 2.88463 0.00002 -0.00026 0.00006 -0.00020 2.88443 R4 2.88462 0.00002 -0.00028 0.00007 -0.00021 2.88441 R5 1.82822 0.00003 -0.00043 0.00016 -0.00026 1.82796 R6 3.60791 -0.00009 0.00926 0.00003 0.00928 3.61719 R7 2.66370 -0.00001 -0.00003 0.00007 0.00004 2.66374 R8 2.66369 -0.00001 -0.00003 0.00006 0.00004 2.66373 R9 2.05494 0.00000 0.00002 -0.00001 0.00001 2.05495 R10 2.06742 0.00001 -0.00004 0.00004 0.00000 2.06742 R11 2.06776 0.00001 -0.00005 0.00004 -0.00001 2.06775 R12 2.06742 0.00001 -0.00004 0.00004 0.00000 2.06742 R13 2.05494 0.00000 0.00003 -0.00001 0.00002 2.05495 R14 2.06776 0.00001 -0.00005 0.00004 -0.00001 2.06775 R15 2.05933 0.00001 -0.00002 0.00002 0.00000 2.05932 R16 2.06015 -0.00001 0.00002 0.00001 0.00002 2.06017 R17 2.05933 0.00001 -0.00002 0.00002 0.00000 2.05933 R18 2.06140 0.00000 0.00007 0.00000 0.00007 2.06148 R19 2.06348 0.00001 -0.00004 0.00002 -0.00003 2.06345 R20 2.05993 0.00000 -0.00007 0.00004 -0.00003 2.05990 R21 2.05993 0.00000 -0.00005 0.00002 -0.00002 2.05990 R22 2.06348 0.00000 -0.00006 0.00002 -0.00003 2.06345 R23 2.06140 0.00001 0.00004 0.00002 0.00006 2.06146 A1 1.84782 -0.00001 -0.00028 -0.00019 -0.00048 1.84735 A2 1.91230 0.00000 -0.00012 0.00008 -0.00004 1.91226 A3 1.91223 0.00001 -0.00005 0.00007 0.00002 1.91225 A4 1.93307 0.00000 0.00008 -0.00004 0.00005 1.93312 A5 1.93307 0.00000 0.00004 0.00000 0.00003 1.93310 A6 1.92384 0.00000 0.00031 0.00007 0.00038 1.92422 A7 1.87840 0.00006 0.00068 -0.00005 0.00063 1.87903 A8 1.98758 0.00006 0.00339 0.00240 0.00575 1.99333 A9 1.98802 0.00006 0.00346 0.00244 0.00586 1.99387 A10 1.96543 -0.00007 -0.00003 -0.00011 -0.00019 1.96523 A11 1.87568 0.00000 0.00004 -0.00001 0.00003 1.87571 A12 1.93248 0.00002 0.00006 0.00001 0.00008 1.93255 A13 1.93522 0.00002 0.00003 0.00004 0.00007 1.93529 A14 1.91084 -0.00001 -0.00015 -0.00002 -0.00017 1.91067 A15 1.90742 -0.00002 -0.00012 0.00001 -0.00011 1.90731 A16 1.90190 -0.00001 0.00013 -0.00004 0.00010 1.90200 A17 1.93247 0.00002 0.00006 0.00002 0.00008 1.93255 A18 1.87568 0.00000 0.00006 -0.00003 0.00002 1.87571 A19 1.93522 0.00002 0.00002 0.00004 0.00007 1.93529 A20 1.91083 -0.00001 -0.00017 -0.00001 -0.00018 1.91065 A21 1.90189 -0.00001 0.00013 -0.00003 0.00010 1.90199 A22 1.90743 -0.00002 -0.00011 0.00001 -0.00010 1.90733 A23 1.91874 0.00001 0.00005 0.00000 0.00005 1.91879 A24 1.93314 -0.00001 0.00012 -0.00009 0.00003 1.93317 A25 1.91877 0.00001 0.00004 0.00002 0.00006 1.91883 A26 1.90030 0.00000 -0.00008 0.00003 -0.00006 1.90024 A27 1.89193 -0.00001 -0.00004 0.00002 -0.00001 1.89192 A28 1.90030 0.00000 -0.00010 0.00002 -0.00008 1.90023 A29 1.93971 0.00001 0.00009 0.00004 0.00013 1.93984 A30 1.91894 0.00002 0.00012 0.00003 0.00016 1.91910 A31 1.91776 0.00000 -0.00005 0.00006 0.00001 1.91778 A32 1.88931 -0.00001 -0.00011 -0.00005 -0.00016 1.88915 A33 1.89865 -0.00001 -0.00013 0.00001 -0.00012 1.89853 A34 1.89872 -0.00001 0.00007 -0.00009 -0.00002 1.89870 A35 1.91777 0.00000 0.00001 0.00004 0.00005 1.91782 A36 1.91892 0.00002 0.00011 0.00007 0.00019 1.91911 A37 1.93972 0.00002 0.00002 0.00003 0.00005 1.93978 A38 1.89868 -0.00001 0.00012 -0.00010 0.00002 1.89870 A39 1.89867 -0.00001 -0.00015 0.00000 -0.00015 1.89852 A40 1.88933 -0.00002 -0.00013 -0.00005 -0.00017 1.88916 A41 3.03779 0.00000 0.00018 -0.00156 -0.00137 3.03642 A42 3.07676 0.00001 0.00171 -0.00048 0.00123 3.07800 D1 3.14134 0.00000 0.00020 0.00010 0.00030 -3.14154 D2 1.05605 0.00001 0.00033 0.00021 0.00054 1.05659 D3 -1.05660 -0.00001 0.00006 0.00003 0.00009 -1.05651 D4 1.04061 0.00000 -0.00003 0.00006 0.00004 1.04064 D5 3.14147 0.00000 -0.00002 0.00004 0.00002 3.14148 D6 -1.04083 0.00000 -0.00004 0.00002 -0.00002 -1.04085 D7 3.11218 0.00000 -0.00030 0.00003 -0.00027 3.11191 D8 -1.07014 0.00000 -0.00029 0.00000 -0.00029 -1.07043 D9 1.03075 0.00000 -0.00031 -0.00001 -0.00032 1.03042 D10 -1.03088 0.00000 0.00017 0.00009 0.00027 -1.03061 D11 1.06998 0.00000 0.00018 0.00007 0.00025 1.07023 D12 -3.11232 0.00000 0.00016 0.00005 0.00022 -3.11210 D13 3.10278 -0.00001 0.00014 -0.00024 -0.00010 3.10269 D14 -1.08891 -0.00001 0.00015 -0.00026 -0.00011 -1.08902 D15 1.00039 -0.00001 0.00028 -0.00032 -0.00003 1.00035 D16 1.07069 0.00000 0.00051 -0.00003 0.00048 1.07117 D17 -3.12101 0.00001 0.00052 -0.00005 0.00047 -3.12054 D18 -1.03171 0.00000 0.00065 -0.00011 0.00055 -1.03116 D19 -1.07479 0.00001 0.00020 -0.00005 0.00015 -1.07464 D20 1.01670 0.00001 0.00020 -0.00007 0.00013 1.01683 D21 3.10600 0.00000 0.00034 -0.00013 0.00021 3.10621 D22 -1.00050 0.00001 -0.00033 0.00029 -0.00005 -1.00055 D23 1.08874 0.00000 -0.00010 0.00023 0.00013 1.08887 D24 -3.10294 0.00001 -0.00017 0.00024 0.00007 -3.10287 D25 1.03155 0.00000 -0.00068 0.00009 -0.00059 1.03096 D26 3.12079 0.00000 -0.00045 0.00004 -0.00041 3.12038 D27 -1.07089 0.00000 -0.00052 0.00005 -0.00047 -1.07136 D28 -3.10616 0.00000 -0.00035 0.00010 -0.00025 -3.10640 D29 -1.01692 -0.00001 -0.00012 0.00004 -0.00007 -1.01699 D30 1.07459 0.00000 -0.00018 0.00005 -0.00013 1.07446 D31 -1.98046 0.00000 0.00285 0.00207 0.00495 -1.97551 D32 1.98261 -0.00001 -0.00372 -0.00317 -0.00692 1.97569 D33 0.81880 -0.00004 -0.00797 -0.00497 -0.01294 0.80587 D34 2.90501 -0.00005 -0.00810 -0.00498 -0.01308 2.89193 D35 -1.26483 -0.00004 -0.00787 -0.00500 -0.01286 -1.27769 D36 3.11634 0.00002 0.00020 0.00075 0.00095 3.11729 D37 -1.08064 0.00002 0.00008 0.00073 0.00081 -1.07983 D38 1.03271 0.00003 0.00031 0.00072 0.00102 1.03373 D39 -2.90524 0.00005 0.00804 0.00495 0.01299 -2.89225 D40 -0.81904 0.00004 0.00790 0.00493 0.01283 -0.80621 D41 1.26461 0.00004 0.00782 0.00495 0.01277 1.27737 D42 1.08062 -0.00002 -0.00010 -0.00074 -0.00084 1.07978 D43 -3.11636 -0.00003 -0.00024 -0.00076 -0.00100 -3.11736 D44 -1.03271 -0.00003 -0.00032 -0.00074 -0.00107 -1.03378 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.027879 0.000006 NO RMS Displacement 0.006315 0.000004 NO Predicted change in Energy=-1.774925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554145 -0.000431 -0.039163 2 8 0 -0.650512 0.000009 -1.139587 3 1 0 0.248056 -0.000861 -0.781440 4 8 0 1.927193 0.000240 0.137479 5 6 0 2.686252 1.173603 -0.046902 6 1 0 2.017146 2.019981 0.088946 7 1 0 3.497550 1.228924 0.684974 8 1 0 3.112623 1.208109 -1.054029 9 6 0 2.688360 -1.171816 -0.046477 10 1 0 3.499788 -1.225379 0.685387 11 1 0 2.020797 -2.019350 0.089748 12 1 0 3.114754 -1.205944 -1.053608 13 6 0 -2.947179 0.000888 -0.646218 14 1 0 -3.081415 -0.882296 -1.270327 15 1 0 -3.708711 0.000536 0.133909 16 1 0 -3.080520 0.885401 -1.268641 17 6 0 -1.331062 1.250940 0.805898 18 1 0 -2.037703 1.296504 1.635727 19 1 0 -0.319853 1.247011 1.217910 20 1 0 -1.455610 2.141429 0.189678 21 6 0 -1.332502 -1.253524 0.803701 22 1 0 -1.458261 -2.142825 0.186006 23 1 0 -0.321240 -1.251568 1.215593 24 1 0 -2.039099 -1.299579 1.633531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423897 0.000000 3 H 1.949078 0.967314 0.000000 4 O 3.485816 2.876710 1.914135 0.000000 5 C 4.399929 3.702064 2.804231 1.409591 0.000000 6 H 4.105191 3.564546 2.823306 2.022326 1.087434 7 H 5.249315 4.695282 3.771200 2.067713 1.094032 8 H 4.926382 3.953228 3.121163 2.069754 1.094207 9 C 4.401254 3.703529 2.804708 1.409585 2.345420 10 H 5.250495 4.696498 3.771575 2.067704 2.636892 11 H 4.107658 3.567207 2.824158 2.022321 3.264422 12 H 4.927573 3.954611 3.121579 2.069751 2.619029 13 C 1.519560 2.349062 3.198096 4.936971 5.785325 14 H 2.150816 2.589371 3.478695 5.277020 6.244155 15 H 2.161506 3.312758 4.061265 5.635904 6.504178 16 H 2.150846 2.589501 3.478829 5.276161 5.901811 17 C 1.526375 2.410993 2.565202 3.553485 4.107561 18 H 2.172815 3.362672 3.570791 4.432318 5.016183 19 H 2.158661 2.687404 2.424275 2.787648 3.262178 20 H 2.156302 2.645904 2.904300 4.003844 4.260009 21 C 1.526364 2.410979 2.565151 3.555472 4.771252 22 H 2.156327 2.646014 2.904390 4.007041 5.313184 23 H 2.158659 2.687329 2.424150 2.790126 4.064523 24 H 2.172756 3.362630 3.570690 4.433866 5.591906 6 7 8 9 10 6 H 0.000000 7 H 1.781184 0.000000 8 H 1.779213 1.781217 0.000000 9 C 3.264420 2.636922 2.619008 0.000000 10 H 3.617503 2.454303 3.016177 1.094033 0.000000 11 H 4.039333 3.617509 3.593995 1.087433 1.781176 12 H 3.593990 3.016252 2.414053 1.094208 1.781216 13 C 5.409411 6.694377 6.192326 5.787419 6.696289 14 H 6.022140 7.180755 6.540848 5.905246 6.874209 15 H 6.071706 7.330948 7.028515 6.506109 7.332765 16 H 5.395972 6.870635 6.205258 6.245463 7.181509 17 C 3.509407 4.830176 4.817416 4.769909 5.429897 18 H 4.399744 5.616718 5.811063 5.590892 6.158477 19 H 2.708064 3.854467 4.116444 4.061864 4.581042 20 H 3.476339 5.060808 4.825624 5.310917 6.011413 21 C 4.737811 5.431946 5.410169 4.110572 4.833820 22 H 5.423728 6.014792 5.801674 4.265134 5.066886 23 H 4.176172 4.584490 4.795061 3.264486 3.857727 24 H 5.464279 6.160159 6.328642 5.018726 5.619942 11 12 13 14 15 11 H 0.000000 12 H 1.779223 0.000000 13 C 5.413298 6.194308 0.000000 14 H 5.401413 6.208400 1.089746 0.000000 15 H 6.075289 7.030324 1.090196 1.773350 0.000000 16 H 6.025466 6.542277 1.089750 1.767699 1.773346 17 C 4.737364 5.409188 2.506612 3.453280 2.769169 18 H 5.464097 6.327921 2.777236 3.779108 2.593696 19 H 4.173788 4.793048 3.454075 4.283865 3.770028 20 H 5.422865 5.799904 2.739601 3.730653 3.108536 21 C 3.512952 4.819745 2.506591 2.738266 2.769053 22 H 3.482579 4.829789 2.739522 2.518823 3.108252 23 H 2.709640 4.117938 3.454062 3.732925 3.769982 24 H 4.402736 5.813061 2.777243 3.113348 2.593601 16 17 18 19 20 16 H 0.000000 17 C 2.738236 0.000000 18 H 3.113170 1.090887 0.000000 19 H 3.732959 1.091930 1.768623 0.000000 20 H 2.518856 1.090050 1.773073 1.774032 0.000000 21 C 3.453284 2.504465 2.773485 2.729414 3.452229 22 H 3.730667 3.452258 3.777092 3.721798 4.284256 23 H 4.283887 2.729493 3.100875 2.498580 3.721790 24 H 3.779061 2.773344 2.596084 3.100591 3.776996 21 22 23 24 21 C 0.000000 22 H 1.090055 0.000000 23 H 1.091929 1.774036 0.000000 24 H 1.090879 1.773066 1.768620 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546733 -0.000086 -0.010478 2 8 0 -0.656266 0.000324 -1.121582 3 1 0 0.246503 -0.000800 -0.774158 4 8 0 1.936460 -0.000210 0.124706 5 6 0 2.693532 1.173013 -0.068521 6 1 0 2.026279 2.019518 0.075411 7 1 0 3.513498 1.228042 0.653653 8 1 0 3.107890 1.207580 -1.080648 9 6 0 2.695123 -1.172406 -0.068477 10 1 0 3.515194 -1.226261 0.653666 11 1 0 2.029040 -2.019813 0.075557 12 1 0 3.109489 -1.206473 -1.080618 13 6 0 -2.946896 0.001634 -0.600905 14 1 0 -3.088749 -0.881424 -1.223506 15 1 0 -3.699086 0.001329 0.188232 16 1 0 -3.087441 0.886273 -1.221563 17 6 0 -1.313327 1.251105 0.832057 18 1 0 -2.010029 1.296697 1.670247 19 1 0 -0.297286 1.246890 1.232000 20 1 0 -1.445005 2.141717 0.217498 21 6 0 -1.315351 -1.253357 0.829498 22 1 0 -1.448653 -2.142536 0.213209 23 1 0 -0.299256 -1.251688 1.229321 24 1 0 -2.012028 -1.299385 1.667673 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1755422 0.8855015 0.8204488 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.7289080191 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000546 -0.000096 0.000056 Ang= -0.06 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679034521 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0055 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 0.000121483 0.000003124 -0.000201922 2 8 -0.000142938 -0.000006027 0.000109692 3 1 0.000192284 0.000013919 0.000164916 4 8 -0.000105082 -0.000007665 -0.000269450 5 6 -0.000068580 -0.000075657 0.000071128 6 1 0.000000578 -0.000001784 -0.000009152 7 1 0.000012172 0.000007995 0.000006254 8 1 0.000026490 -0.000000627 -0.000003088 9 6 -0.000064480 0.000078905 0.000074681 10 1 0.000012866 -0.000010275 0.000005036 11 1 0.000003648 -0.000000077 -0.000009529 12 1 0.000027027 -0.000000347 -0.000002802 13 6 -0.000049397 0.000000593 0.000013769 14 1 -0.000000200 -0.000002161 -0.000005313 15 1 0.000012594 0.000000056 -0.000004108 16 1 0.000003163 0.000000770 -0.000003852 17 6 -0.000025747 0.000014952 0.000053949 18 1 0.000007056 -0.000007023 -0.000015524 19 1 0.000019583 0.000005320 -0.000004283 20 1 0.000008726 0.000007594 -0.000005109 21 6 -0.000031790 -0.000018470 0.000049509 22 1 0.000011374 -0.000002570 -0.000004252 23 1 0.000021860 -0.000004467 -0.000002108 24 1 0.000007309 0.000003923 -0.000008443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269450 RMS 0.000062576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206010 RMS 0.000033116 Search for a local minimum. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 DE= -2.39D-06 DEPred=-1.77D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 3.5676D-01 1.0560D-01 Trust test= 1.35D+00 RLast= 3.52D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00120 0.00230 0.00405 0.00407 0.00501 Eigenvalues --- 0.00961 0.01315 0.01344 0.01550 0.01699 Eigenvalues --- 0.03931 0.04862 0.05633 0.05643 0.05700 Eigenvalues --- 0.05736 0.05803 0.05820 0.06555 0.06574 Eigenvalues --- 0.07632 0.07809 0.07990 0.07991 0.12507 Eigenvalues --- 0.15029 0.15952 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16017 0.16041 0.16091 0.16131 0.16246 Eigenvalues --- 0.16492 0.16950 0.17850 0.18501 0.29693 Eigenvalues --- 0.30431 0.30969 0.34232 0.34419 0.34428 Eigenvalues --- 0.34437 0.34604 0.34617 0.34623 0.34708 Eigenvalues --- 0.34748 0.34769 0.34810 0.34815 0.34967 Eigenvalues --- 0.35241 0.35369 0.40741 0.41552 0.45450 Eigenvalues --- 0.54680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.05544930D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53110 -2.63330 0.94777 0.22913 -0.07470 Iteration 1 RMS(Cart)= 0.00937358 RMS(Int)= 0.00007014 Iteration 2 RMS(Cart)= 0.00008513 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69078 -0.00017 0.00017 -0.00003 0.00014 2.69092 R2 2.87155 0.00003 0.00002 0.00004 0.00006 2.87161 R3 2.88443 0.00004 -0.00006 -0.00017 -0.00023 2.88420 R4 2.88441 0.00004 -0.00004 -0.00020 -0.00024 2.88417 R5 1.82796 0.00004 -0.00001 -0.00012 -0.00013 1.82783 R6 3.61719 -0.00021 0.00514 -0.00130 0.00385 3.62104 R7 2.66374 -0.00008 0.00003 -0.00011 -0.00008 2.66366 R8 2.66373 -0.00008 0.00002 -0.00011 -0.00009 2.66364 R9 2.05495 0.00000 0.00000 0.00001 0.00002 2.05497 R10 2.06742 0.00001 0.00004 -0.00006 -0.00002 2.06741 R11 2.06775 0.00001 0.00005 -0.00007 -0.00002 2.06773 R12 2.06742 0.00001 0.00005 -0.00006 -0.00001 2.06741 R13 2.05495 0.00000 0.00000 0.00002 0.00002 2.05497 R14 2.06775 0.00001 0.00004 -0.00007 -0.00002 2.06773 R15 2.05932 0.00000 0.00002 -0.00003 -0.00001 2.05931 R16 2.06017 -0.00001 0.00001 0.00001 0.00003 2.06020 R17 2.05933 0.00000 0.00003 -0.00004 -0.00002 2.05931 R18 2.06148 -0.00002 0.00005 0.00000 0.00005 2.06153 R19 2.06345 0.00002 0.00001 -0.00001 0.00000 2.06345 R20 2.05990 0.00001 0.00002 -0.00005 -0.00003 2.05986 R21 2.05990 0.00000 0.00001 -0.00003 -0.00002 2.05988 R22 2.06345 0.00002 0.00001 -0.00002 -0.00001 2.06344 R23 2.06146 -0.00001 0.00006 -0.00001 0.00005 2.06151 A1 1.84735 0.00001 -0.00047 0.00029 -0.00017 1.84717 A2 1.91226 0.00000 0.00004 -0.00006 -0.00002 1.91224 A3 1.91225 0.00000 0.00010 -0.00005 0.00005 1.91230 A4 1.93312 0.00000 -0.00002 -0.00003 -0.00005 1.93307 A5 1.93310 0.00000 0.00000 -0.00007 -0.00007 1.93303 A6 1.92422 -0.00001 0.00031 -0.00007 0.00024 1.92446 A7 1.87903 -0.00008 0.00047 0.00038 0.00085 1.87988 A8 1.99333 0.00003 0.00566 0.00330 0.00887 2.00220 A9 1.99387 0.00004 0.00576 0.00342 0.00909 2.00297 A10 1.96523 -0.00004 -0.00019 0.00011 -0.00020 1.96504 A11 1.87571 0.00000 0.00002 0.00007 0.00009 1.87580 A12 1.93255 0.00001 0.00012 -0.00011 0.00000 1.93256 A13 1.93529 0.00001 0.00014 -0.00014 -0.00001 1.93528 A14 1.91067 0.00000 -0.00017 0.00004 -0.00013 1.91054 A15 1.90731 0.00000 -0.00011 0.00006 -0.00005 1.90726 A16 1.90200 -0.00002 0.00000 0.00009 0.00009 1.90208 A17 1.93255 0.00001 0.00012 -0.00012 0.00000 1.93255 A18 1.87571 0.00001 0.00000 0.00012 0.00011 1.87582 A19 1.93529 0.00001 0.00015 -0.00015 -0.00001 1.93529 A20 1.91065 0.00000 -0.00017 0.00003 -0.00015 1.91051 A21 1.90199 -0.00002 0.00000 0.00008 0.00009 1.90208 A22 1.90733 0.00000 -0.00011 0.00005 -0.00006 1.90727 A23 1.91879 0.00000 0.00006 -0.00004 0.00002 1.91881 A24 1.93317 -0.00001 -0.00007 0.00020 0.00013 1.93330 A25 1.91883 0.00000 0.00008 -0.00012 -0.00004 1.91879 A26 1.90024 0.00000 -0.00002 -0.00002 -0.00004 1.90020 A27 1.89192 0.00000 -0.00001 -0.00001 -0.00002 1.89190 A28 1.90023 0.00001 -0.00004 -0.00001 -0.00006 1.90017 A29 1.93984 -0.00001 0.00014 0.00000 0.00014 1.93998 A30 1.91910 0.00000 0.00016 0.00004 0.00020 1.91929 A31 1.91778 0.00000 0.00006 -0.00008 -0.00002 1.91776 A32 1.88915 0.00001 -0.00016 0.00003 -0.00013 1.88902 A33 1.89853 0.00001 -0.00009 0.00000 -0.00009 1.89844 A34 1.89870 -0.00001 -0.00012 0.00001 -0.00011 1.89859 A35 1.91782 0.00000 0.00006 -0.00005 0.00001 1.91784 A36 1.91911 0.00000 0.00022 -0.00001 0.00021 1.91932 A37 1.93978 0.00000 0.00009 -0.00001 0.00008 1.93985 A38 1.89870 -0.00001 -0.00009 0.00005 -0.00004 1.89866 A39 1.89852 0.00000 -0.00012 0.00001 -0.00010 1.89842 A40 1.88916 0.00000 -0.00017 0.00000 -0.00017 1.88899 A41 3.03642 -0.00005 -0.00223 -0.00023 -0.00244 3.03398 A42 3.07800 -0.00004 0.00189 -0.00278 -0.00088 3.07712 D1 -3.14154 0.00000 0.00020 0.00023 0.00043 -3.14111 D2 1.05659 -0.00001 0.00046 0.00013 0.00059 1.05719 D3 -1.05651 0.00001 -0.00001 0.00029 0.00027 -1.05623 D4 1.04064 0.00000 0.00010 -0.00007 0.00003 1.04067 D5 3.14148 0.00000 0.00006 0.00001 0.00007 3.14156 D6 -1.04085 0.00000 0.00002 0.00004 0.00006 -1.04079 D7 3.11191 0.00001 -0.00014 0.00002 -0.00012 3.11179 D8 -1.07043 0.00001 -0.00018 0.00010 -0.00008 -1.07051 D9 1.03042 0.00001 -0.00022 0.00013 -0.00009 1.03033 D10 -1.03061 -0.00001 0.00024 -0.00014 0.00011 -1.03051 D11 1.07023 -0.00001 0.00021 -0.00006 0.00015 1.07038 D12 -3.11210 -0.00001 0.00017 -0.00003 0.00014 -3.11197 D13 3.10269 0.00001 -0.00020 0.00038 0.00018 3.10286 D14 -1.08902 0.00001 -0.00021 0.00044 0.00024 -1.08879 D15 1.00035 0.00001 -0.00022 0.00043 0.00021 1.00056 D16 1.07117 -0.00001 0.00036 0.00007 0.00043 1.07160 D17 -3.12054 0.00000 0.00035 0.00014 0.00049 -3.12006 D18 -1.03116 -0.00001 0.00033 0.00012 0.00046 -1.03071 D19 -1.07464 0.00000 0.00015 0.00023 0.00038 -1.07426 D20 1.01683 0.00000 0.00014 0.00030 0.00044 1.01727 D21 3.10621 -0.00001 0.00013 0.00028 0.00041 3.10662 D22 -1.00055 -0.00001 0.00015 -0.00028 -0.00013 -1.00068 D23 1.08887 -0.00001 0.00021 -0.00025 -0.00004 1.08883 D24 -3.10287 -0.00001 0.00020 -0.00026 -0.00006 -3.10292 D25 1.03096 0.00001 -0.00035 0.00000 -0.00035 1.03061 D26 3.12038 0.00000 -0.00030 0.00003 -0.00026 3.12011 D27 -1.07136 0.00001 -0.00031 0.00003 -0.00028 -1.07164 D28 -3.10640 0.00001 -0.00016 -0.00013 -0.00029 -3.10669 D29 -1.01699 0.00000 -0.00010 -0.00010 -0.00020 -1.01719 D30 1.07446 0.00000 -0.00011 -0.00011 -0.00022 1.07425 D31 -1.97551 0.00002 0.00451 0.00439 0.00897 -1.96654 D32 1.97569 -0.00002 -0.00747 -0.00332 -0.01085 1.96484 D33 0.80587 -0.00004 -0.01235 -0.00740 -0.01975 0.78612 D34 2.89193 -0.00003 -0.01247 -0.00738 -0.01985 2.87208 D35 -1.27769 -0.00004 -0.01231 -0.00743 -0.01974 -1.29744 D36 3.11729 0.00002 0.00140 0.00095 0.00235 3.11965 D37 -1.07983 0.00002 0.00128 0.00097 0.00226 -1.07758 D38 1.03373 0.00001 0.00145 0.00092 0.00237 1.03610 D39 -2.89225 0.00003 0.01239 0.00731 0.01970 -2.87255 D40 -0.80621 0.00003 0.01226 0.00734 0.01960 -0.78661 D41 1.27737 0.00004 0.01221 0.00739 0.01960 1.29697 D42 1.07978 -0.00002 -0.00132 -0.00098 -0.00230 1.07748 D43 -3.11736 -0.00001 -0.00146 -0.00095 -0.00241 -3.11977 D44 -1.03378 -0.00001 -0.00151 -0.00090 -0.00241 -1.03619 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.037054 0.000006 NO RMS Displacement 0.009357 0.000004 NO Predicted change in Energy=-1.524875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556593 -0.000344 -0.040109 2 8 0 -0.658058 0.000620 -1.144794 3 1 0 0.242407 -0.000669 -0.791631 4 8 0 1.926064 0.000481 0.123248 5 6 0 2.688749 1.173527 -0.047337 6 1 0 2.017940 2.020240 0.077659 7 1 0 3.487413 1.227959 0.698358 8 1 0 3.132231 1.208500 -1.047018 9 6 0 2.690510 -1.171662 -0.045578 10 1 0 3.489315 -1.223717 0.700137 11 1 0 2.021020 -2.019214 0.080810 12 1 0 3.133970 -1.207514 -1.045238 13 6 0 -2.952369 0.001031 -0.640913 14 1 0 -3.089330 -0.881939 -1.264723 15 1 0 -3.710499 0.000366 0.142538 16 1 0 -3.088550 0.885737 -1.262433 17 6 0 -1.329879 1.250762 0.804159 18 1 0 -2.032483 1.295987 1.637463 19 1 0 -0.316716 1.247276 1.211340 20 1 0 -1.457726 2.141357 0.188799 21 6 0 -1.331095 -1.253708 0.801095 22 1 0 -1.459867 -2.142736 0.183647 23 1 0 -0.317967 -1.252182 1.208361 24 1 0 -2.033779 -1.300157 1.634251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423972 0.000000 3 H 1.949663 0.967245 0.000000 4 O 3.486487 2.878475 1.916170 0.000000 5 C 4.404651 3.712309 2.813769 1.409547 0.000000 6 H 4.107787 3.568504 2.827058 2.022362 1.087443 7 H 5.243668 4.699840 3.776196 2.067671 1.094024 8 H 4.945730 3.979299 3.142992 2.069703 1.094195 9 C 4.405667 3.714220 2.814432 1.409538 2.345190 10 H 5.244597 4.701434 3.776723 2.067659 2.635603 11 H 4.109717 3.572015 2.828275 2.022371 3.264334 12 H 4.946607 3.981077 3.143553 2.069697 2.619806 13 C 1.519591 2.348991 3.198329 4.937920 5.792175 14 H 2.150853 2.589281 3.478638 5.278191 6.252452 15 H 2.161636 3.312796 4.061790 5.636596 6.508666 16 H 2.150839 2.589317 3.478885 5.277324 5.910708 17 C 1.526254 2.410936 2.566068 3.553591 4.108574 18 H 2.172830 3.362733 3.571685 4.431848 5.014337 19 H 2.158697 2.687384 2.425258 2.787204 3.259222 20 H 2.156167 2.645882 2.905163 4.004708 4.264471 21 C 1.526235 2.410976 2.565695 3.555497 4.771840 22 H 2.156216 2.646059 2.904712 4.007687 5.316198 23 H 2.158696 2.687473 2.424927 2.789680 4.062165 24 H 2.172718 3.362696 3.571358 4.433413 5.590092 6 7 8 9 10 6 H 0.000000 7 H 1.781102 0.000000 8 H 1.779176 1.781255 0.000000 9 C 3.264319 2.635655 2.619765 0.000000 10 H 3.616031 2.451678 3.015914 1.094025 0.000000 11 H 4.039457 3.616049 3.595125 1.087444 1.781088 12 H 3.595110 3.016053 2.416015 1.094195 1.781254 13 C 5.412718 6.691023 6.216531 5.794110 6.692811 14 H 6.025681 7.180452 6.566974 5.914118 6.874304 15 H 6.074464 7.322968 7.049652 6.510142 7.324386 16 H 5.399925 6.870597 6.232873 6.253891 7.181211 17 C 3.511095 4.818507 4.831052 4.770085 5.418349 18 H 4.400393 5.599624 5.821372 5.588254 6.141478 19 H 2.708011 3.838609 4.122733 4.058881 4.566510 20 H 3.479551 5.054537 4.844087 5.314028 6.004866 21 C 4.739001 5.421000 5.422110 4.110583 4.821561 22 H 5.425564 6.008501 5.816587 4.268624 5.060214 23 H 4.176565 4.570789 4.800579 3.260334 3.841159 24 H 5.464837 6.144170 6.337999 5.015700 5.602052 11 12 13 14 15 11 H 0.000000 12 H 1.779186 0.000000 13 C 5.416352 6.218326 0.000000 14 H 5.405509 6.235674 1.089740 0.000000 15 H 6.077238 7.050996 1.090210 1.773329 0.000000 16 H 6.029158 6.568761 1.089742 1.767677 1.773315 17 C 4.737562 5.421193 2.506498 3.453165 2.769221 18 H 5.463022 6.336926 2.777426 3.779281 2.594065 19 H 4.172897 4.798476 3.454075 4.283903 3.770263 20 H 5.424361 5.815622 2.739229 3.730305 3.108210 21 C 3.513045 4.831965 2.506448 2.738102 2.769108 22 H 3.484595 4.846456 2.739196 2.518439 3.108041 23 H 2.707502 4.122690 3.454045 3.732783 3.770162 24 H 4.401320 5.821845 2.777277 3.113381 2.593830 16 17 18 19 20 16 H 0.000000 17 C 2.738059 0.000000 18 H 3.113355 1.090914 0.000000 19 H 3.732737 1.091928 1.768561 0.000000 20 H 2.518381 1.090033 1.773026 1.773943 0.000000 21 C 3.453117 2.504472 2.773518 2.729869 3.452160 22 H 3.730335 3.452211 3.777074 3.722248 4.284097 23 H 4.283882 2.729848 3.101106 2.499460 3.722185 24 H 3.779081 2.773395 2.596147 3.101061 3.776929 21 22 23 24 21 C 0.000000 22 H 1.090044 0.000000 23 H 1.091923 1.773996 0.000000 24 H 1.090904 1.773011 1.768529 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548243 -0.000060 -0.010083 2 8 0 -0.662460 0.001381 -1.125019 3 1 0 0.242003 -0.000330 -0.782226 4 8 0 1.936062 -0.000126 0.113248 5 6 0 2.697010 1.172852 -0.065370 6 1 0 2.027879 2.019640 0.067845 7 1 0 3.504201 1.226644 0.671133 8 1 0 3.128985 1.208340 -1.070059 9 6 0 2.698243 -1.172338 -0.065069 10 1 0 3.505552 -1.225033 0.671386 11 1 0 2.030051 -2.019816 0.068483 12 1 0 3.130179 -1.207674 -1.069780 13 6 0 -2.950829 0.002001 -0.594809 14 1 0 -3.095155 -0.880553 -1.217546 15 1 0 -3.699908 0.001025 0.197300 16 1 0 -3.093936 0.887120 -1.214181 17 6 0 -1.311551 1.250474 0.832291 18 1 0 -2.004524 1.295345 1.673640 19 1 0 -0.293778 1.246508 1.227802 20 1 0 -1.446252 2.141477 0.218987 21 6 0 -1.313388 -1.253993 0.827705 22 1 0 -1.449453 -2.142611 0.211232 23 1 0 -0.295647 -1.252947 1.223305 24 1 0 -2.006464 -1.300796 1.668851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1772251 0.8841839 0.8192210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6208567061 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.63D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000217 0.000005 Ang= -0.04 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679038449 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0055 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 0.000173141 0.000006090 -0.000293413 2 8 -0.000206798 -0.000015387 0.000094946 3 1 0.000222656 0.000020672 0.000211284 4 8 -0.000067417 -0.000011998 -0.000219411 5 6 -0.000135252 -0.000056888 0.000045362 6 1 -0.000007106 -0.000008259 -0.000010889 7 1 0.000023950 0.000007796 0.000007362 8 1 0.000044726 -0.000008447 -0.000002644 9 6 -0.000128132 0.000059844 0.000049575 10 1 0.000024784 -0.000010285 0.000005856 11 1 -0.000003792 0.000008061 -0.000011725 12 1 0.000045662 0.000007328 -0.000002643 13 6 -0.000057239 0.000006081 0.000016120 14 1 0.000003824 -0.000004818 -0.000007662 15 1 0.000028153 -0.000000414 0.000000011 16 1 0.000004000 0.000003189 -0.000008802 17 6 -0.000023095 0.000072356 0.000119784 18 1 0.000005709 -0.000019229 -0.000031587 19 1 0.000024119 -0.000014150 -0.000014008 20 1 0.000008532 0.000015415 -0.000014149 21 6 -0.000032287 -0.000076396 0.000115088 22 1 0.000015360 -0.000006649 -0.000011911 23 1 0.000030913 0.000011274 -0.000013584 24 1 0.000005587 0.000014813 -0.000022959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293413 RMS 0.000076187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247560 RMS 0.000045660 Search for a local minimum. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 DE= -3.93D-06 DEPred=-1.52D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 3.5676D-01 1.5728D-01 Trust test= 2.58D+00 RLast= 5.24D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00050 0.00230 0.00405 0.00408 0.00501 Eigenvalues --- 0.00962 0.01164 0.01344 0.01557 0.01712 Eigenvalues --- 0.03416 0.04793 0.05633 0.05646 0.05700 Eigenvalues --- 0.05736 0.05783 0.05820 0.06495 0.06560 Eigenvalues --- 0.07631 0.07826 0.07990 0.07991 0.12619 Eigenvalues --- 0.15011 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16021 0.16056 0.16120 0.16215 0.16228 Eigenvalues --- 0.16621 0.17137 0.18148 0.20189 0.29694 Eigenvalues --- 0.30669 0.31742 0.34301 0.34419 0.34430 Eigenvalues --- 0.34437 0.34604 0.34619 0.34631 0.34711 Eigenvalues --- 0.34745 0.34769 0.34810 0.34821 0.35113 Eigenvalues --- 0.35242 0.35527 0.40818 0.41552 0.46372 Eigenvalues --- 0.55390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.91038393D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.05683 -3.27610 -1.64221 1.80785 0.05362 Iteration 1 RMS(Cart)= 0.02617060 RMS(Int)= 0.00056317 Iteration 2 RMS(Cart)= 0.00069131 RMS(Int)= 0.00014544 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69092 -0.00024 -0.00035 -0.00026 -0.00062 2.69030 R2 2.87161 0.00002 0.00031 -0.00018 0.00013 2.87174 R3 2.88420 0.00008 -0.00028 0.00027 -0.00001 2.88419 R4 2.88417 0.00009 -0.00027 0.00026 -0.00001 2.88416 R5 1.82783 0.00004 0.00014 -0.00019 -0.00006 1.82777 R6 3.62104 -0.00025 -0.00226 -0.00075 -0.00300 3.61804 R7 2.66366 -0.00010 -0.00033 -0.00012 -0.00045 2.66321 R8 2.66364 -0.00009 -0.00033 -0.00012 -0.00046 2.66318 R9 2.05497 0.00000 0.00001 0.00003 0.00004 2.05501 R10 2.06741 0.00002 0.00001 0.00003 0.00004 2.06744 R11 2.06773 0.00002 0.00001 0.00000 0.00001 2.06773 R12 2.06741 0.00002 0.00002 0.00002 0.00004 2.06745 R13 2.05497 -0.00001 0.00002 0.00003 0.00005 2.05502 R14 2.06773 0.00002 0.00000 0.00000 0.00001 2.06774 R15 2.05931 0.00001 -0.00001 0.00000 0.00000 2.05931 R16 2.06020 -0.00002 0.00002 -0.00004 -0.00002 2.06017 R17 2.05931 0.00001 -0.00002 0.00002 0.00000 2.05932 R18 2.06153 -0.00003 0.00003 -0.00002 0.00001 2.06154 R19 2.06345 0.00002 0.00006 -0.00006 0.00000 2.06344 R20 2.05986 0.00002 0.00000 0.00002 0.00002 2.05988 R21 2.05988 0.00001 -0.00001 0.00003 0.00002 2.05991 R22 2.06344 0.00002 0.00005 -0.00005 0.00000 2.06344 R23 2.06151 -0.00002 0.00006 -0.00004 0.00001 2.06152 A1 1.84717 0.00001 -0.00008 -0.00011 -0.00019 1.84698 A2 1.91224 0.00000 0.00006 0.00024 0.00030 1.91254 A3 1.91230 0.00000 0.00022 0.00015 0.00037 1.91267 A4 1.93307 0.00001 -0.00022 -0.00004 -0.00026 1.93281 A5 1.93303 0.00001 -0.00023 -0.00002 -0.00025 1.93278 A6 1.92446 -0.00003 0.00025 -0.00020 0.00004 1.92450 A7 1.87988 -0.00020 0.00150 -0.00069 0.00081 1.88069 A8 2.00220 -0.00001 0.02110 0.00249 0.02290 2.02510 A9 2.00297 0.00001 0.02164 0.00262 0.02357 2.02654 A10 1.96504 0.00002 -0.00047 0.00084 -0.00051 1.96453 A11 1.87580 -0.00001 0.00021 -0.00007 0.00014 1.87594 A12 1.93256 0.00001 -0.00003 0.00011 0.00008 1.93264 A13 1.93528 0.00001 -0.00001 0.00005 0.00004 1.93533 A14 1.91054 0.00001 -0.00018 0.00001 -0.00017 1.91037 A15 1.90726 0.00001 -0.00001 0.00008 0.00007 1.90733 A16 1.90208 -0.00003 0.00002 -0.00018 -0.00016 1.90192 A17 1.93255 0.00002 -0.00002 0.00010 0.00008 1.93263 A18 1.87582 -0.00001 0.00025 -0.00009 0.00016 1.87599 A19 1.93529 0.00001 0.00000 0.00005 0.00005 1.93533 A20 1.91051 0.00000 -0.00021 0.00003 -0.00018 1.91032 A21 1.90208 -0.00003 0.00001 -0.00017 -0.00016 1.90192 A22 1.90727 0.00001 -0.00004 0.00009 0.00005 1.90732 A23 1.91881 0.00000 0.00004 -0.00005 -0.00001 1.91881 A24 1.93330 -0.00003 0.00016 -0.00016 0.00000 1.93330 A25 1.91879 0.00000 -0.00014 0.00008 -0.00006 1.91873 A26 1.90020 0.00001 -0.00001 0.00006 0.00005 1.90025 A27 1.89190 0.00000 -0.00002 -0.00001 -0.00003 1.89187 A28 1.90017 0.00001 -0.00003 0.00008 0.00005 1.90022 A29 1.93998 -0.00003 0.00024 -0.00012 0.00012 1.94010 A30 1.91929 -0.00003 0.00043 -0.00046 -0.00003 1.91926 A31 1.91776 0.00001 0.00001 0.00003 0.00004 1.91780 A32 1.88902 0.00003 -0.00020 0.00019 -0.00001 1.88901 A33 1.89844 0.00001 -0.00007 0.00007 0.00001 1.89845 A34 1.89859 0.00001 -0.00044 0.00031 -0.00014 1.89845 A35 1.91784 0.00000 0.00001 0.00004 0.00005 1.91788 A36 1.91932 -0.00003 0.00046 -0.00045 0.00001 1.91933 A37 1.93985 -0.00002 0.00019 -0.00012 0.00007 1.93993 A38 1.89866 0.00000 -0.00031 0.00024 -0.00007 1.89859 A39 1.89842 0.00001 -0.00010 0.00008 -0.00001 1.89840 A40 1.88899 0.00003 -0.00029 0.00023 -0.00005 1.88894 A41 3.03398 -0.00006 -0.00842 0.00135 -0.00692 3.02705 A42 3.07712 -0.00006 -0.00432 -0.00007 -0.00432 3.07280 D1 -3.14111 0.00000 0.00087 -0.00004 0.00083 -3.14028 D2 1.05719 -0.00001 0.00114 -0.00005 0.00109 1.05828 D3 -1.05623 0.00002 0.00066 -0.00004 0.00062 -1.05561 D4 1.04067 0.00000 0.00016 0.00005 0.00021 1.04088 D5 3.14156 0.00000 0.00027 -0.00001 0.00026 -3.14136 D6 -1.04079 0.00000 0.00024 0.00004 0.00028 -1.04050 D7 3.11179 0.00001 0.00006 0.00025 0.00031 3.11211 D8 -1.07051 0.00001 0.00018 0.00019 0.00037 -1.07014 D9 1.03033 0.00001 0.00015 0.00024 0.00039 1.03073 D10 -1.03051 -0.00001 0.00007 -0.00005 0.00001 -1.03049 D11 1.07038 -0.00001 0.00018 -0.00011 0.00007 1.07045 D12 -3.11197 -0.00001 0.00015 -0.00006 0.00009 -3.11187 D13 3.10286 0.00001 0.00037 -0.00067 -0.00030 3.10256 D14 -1.08879 0.00001 0.00057 -0.00082 -0.00025 -1.08904 D15 1.00056 0.00001 0.00029 -0.00071 -0.00042 1.00014 D16 1.07160 0.00000 0.00056 -0.00065 -0.00009 1.07150 D17 -3.12006 0.00000 0.00075 -0.00080 -0.00005 -3.12010 D18 -1.03071 -0.00001 0.00048 -0.00069 -0.00021 -1.03092 D19 -1.07426 0.00000 0.00083 -0.00046 0.00037 -1.07389 D20 1.01727 0.00000 0.00102 -0.00060 0.00042 1.01769 D21 3.10662 -0.00001 0.00075 -0.00049 0.00026 3.10687 D22 -1.00068 0.00000 -0.00002 0.00074 0.00072 -0.99996 D23 1.08883 -0.00001 -0.00010 0.00077 0.00067 1.08950 D24 -3.10292 -0.00001 -0.00003 0.00069 0.00066 -3.10226 D25 1.03061 0.00002 -0.00012 0.00068 0.00056 1.03117 D26 3.12011 0.00000 -0.00020 0.00071 0.00051 3.12063 D27 -1.07164 0.00001 -0.00013 0.00063 0.00050 -1.07114 D28 -3.10669 0.00001 -0.00038 0.00047 0.00009 -3.10661 D29 -1.01719 0.00000 -0.00046 0.00050 0.00004 -1.01715 D30 1.07425 0.00000 -0.00039 0.00042 0.00003 1.07427 D31 -1.96654 0.00004 0.02199 0.00489 0.02741 -1.93913 D32 1.96484 -0.00003 -0.02691 -0.00171 -0.02915 1.93569 D33 0.78612 -0.00003 -0.04654 -0.00840 -0.05494 0.73118 D34 2.87208 -0.00002 -0.04666 -0.00836 -0.05501 2.81706 D35 -1.29744 -0.00004 -0.04666 -0.00848 -0.05514 -1.35257 D36 3.11965 0.00000 0.00654 -0.00108 0.00546 3.12511 D37 -1.07758 0.00001 0.00643 -0.00104 0.00539 -1.07219 D38 1.03610 -0.00001 0.00642 -0.00116 0.00526 1.04136 D39 -2.87255 0.00002 0.04631 0.00833 0.05465 -2.81790 D40 -0.78661 0.00003 0.04620 0.00837 0.05457 -0.73204 D41 1.29697 0.00004 0.04631 0.00845 0.05476 1.35174 D42 1.07748 -0.00001 -0.00653 0.00107 -0.00547 1.07201 D43 -3.11977 0.00000 -0.00664 0.00111 -0.00554 -3.12531 D44 -1.03619 0.00001 -0.00653 0.00119 -0.00535 -1.04154 Item Value Threshold Converged? Maximum Force 0.000248 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.090448 0.000006 NO RMS Displacement 0.026127 0.000004 NO Predicted change in Energy=-2.665357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559210 0.000029 -0.043702 2 8 0 -0.675850 0.001773 -1.160143 3 1 0 0.229541 0.000156 -0.819898 4 8 0 1.917451 0.000300 0.083752 5 6 0 2.688526 1.172762 -0.046366 6 1 0 2.013394 2.019991 0.048398 7 1 0 3.450202 1.224333 0.737292 8 1 0 3.180094 1.209968 -1.023221 9 6 0 2.689663 -1.171629 -0.044268 10 1 0 3.451508 -1.220961 0.739373 11 1 0 2.015424 -2.019379 0.052218 12 1 0 3.181123 -1.210196 -1.021125 13 6 0 -2.962910 0.000738 -0.625933 14 1 0 -3.107703 -0.882272 -1.247912 15 1 0 -3.710556 -0.000281 0.167512 16 1 0 -3.107691 0.885384 -1.245594 17 6 0 -1.322440 1.251113 0.797821 18 1 0 -2.014064 1.295712 1.640303 19 1 0 -0.304013 1.248318 1.191654 20 1 0 -1.458897 2.141782 0.184403 21 6 0 -1.322280 -1.253386 0.794268 22 1 0 -1.458338 -2.142389 0.178329 23 1 0 -0.304045 -1.251372 1.188593 24 1 0 -2.014222 -1.300491 1.636339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423645 0.000000 3 H 1.949899 0.967213 0.000000 4 O 3.478997 2.876193 1.914582 0.000000 5 C 4.406651 3.732391 2.831955 1.409311 0.000000 6 H 4.105146 3.572927 2.831220 2.022278 1.087465 7 H 5.215657 4.703107 3.781020 2.067534 1.094043 8 H 4.988428 4.043116 3.195427 2.069530 1.094198 9 C 4.407460 3.734799 2.833175 1.409296 2.344392 10 H 5.216447 4.705138 3.782000 2.067522 2.632383 11 H 4.106728 3.577406 2.833458 2.022299 3.263825 12 H 4.989064 4.045298 3.196449 2.069522 2.621316 13 C 1.519660 2.348622 3.198338 4.931692 5.800713 14 H 2.150908 2.589043 3.478371 5.272991 6.266031 15 H 2.161689 3.312417 4.061937 5.628630 6.509226 16 H 2.150858 2.588807 3.478787 5.272816 5.925948 17 C 1.526248 2.410923 2.567207 3.545606 4.099590 18 H 2.172915 3.362676 3.572788 4.422415 4.997431 19 H 2.158668 2.687580 2.426712 2.778471 3.239397 20 H 2.156200 2.645865 2.906201 3.999476 4.265369 21 C 1.526230 2.411019 2.566134 3.545760 4.762292 22 H 2.156254 2.645983 2.904460 3.999501 5.313868 23 H 2.158702 2.687967 2.425916 2.778921 4.044383 24 H 2.172769 3.362653 3.572009 4.422741 5.573537 6 7 8 9 10 6 H 0.000000 7 H 1.781029 0.000000 8 H 1.779240 1.781171 0.000000 9 C 3.263796 2.632468 2.621235 0.000000 10 H 3.612394 2.445296 3.014933 1.094045 0.000000 11 H 4.039373 3.612420 3.597458 1.087469 1.781008 12 H 3.597441 3.015189 2.420165 1.094198 1.781173 13 C 5.412551 6.669601 6.273482 5.802100 6.670934 14 H 6.027369 7.168328 6.630561 5.928063 6.862015 15 H 6.071185 7.287028 7.096732 6.509970 7.287814 16 H 5.402524 6.859496 6.300083 6.267679 7.169370 17 C 3.504368 4.773101 4.857026 4.761907 5.376350 18 H 4.390804 5.538838 5.837893 5.572306 6.084225 19 H 2.696829 3.781686 4.128698 4.042986 4.517282 20 H 3.477087 5.024605 4.883326 5.314276 5.977300 21 C 4.732656 5.377631 5.444515 4.099452 4.774213 22 H 5.421735 5.978379 5.847826 4.265892 5.026965 23 H 4.168019 4.519641 4.805158 3.238610 3.782447 24 H 5.456084 6.086292 6.352683 4.996757 5.539411 11 12 13 14 15 11 H 0.000000 12 H 1.779241 0.000000 13 C 5.415217 6.274686 0.000000 14 H 5.406457 6.301452 1.089738 0.000000 15 H 6.072635 7.097323 1.090196 1.773349 0.000000 16 H 6.030611 6.632573 1.089743 1.767657 1.773334 17 C 4.732164 5.445061 2.506323 3.453045 2.768821 18 H 5.454229 6.352381 2.777245 3.779080 2.593606 19 H 4.166047 4.804879 3.453956 4.283873 3.769934 20 H 5.422512 5.849688 2.739119 3.730280 3.107842 21 C 3.503948 4.855734 2.506285 2.737875 2.768927 22 H 3.478226 4.881831 2.739265 2.518425 3.108252 23 H 2.694647 4.126857 3.453960 3.732731 3.769900 24 H 4.389110 5.836256 2.776882 3.112797 2.593366 16 17 18 19 20 16 H 0.000000 17 C 2.737960 0.000000 18 H 3.113324 1.090921 0.000000 19 H 3.732628 1.091928 1.768561 0.000000 20 H 2.518323 1.090043 1.773045 1.773863 0.000000 21 C 3.452979 2.504501 2.773489 2.730074 3.452211 22 H 3.730326 3.452260 3.777134 3.722390 4.284176 23 H 4.283855 2.729883 3.100942 2.499691 3.722307 24 H 3.778790 2.773509 2.596206 3.101449 3.777002 21 22 23 24 21 C 0.000000 22 H 1.090055 0.000000 23 H 1.091924 1.773960 0.000000 24 H 1.090911 1.773018 1.768501 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548260 -0.000049 -0.009400 2 8 0 -0.676817 0.002368 -1.135165 3 1 0 0.232139 0.000476 -0.804564 4 8 0 1.929560 -0.000066 0.081093 5 6 0 2.699285 1.172435 -0.056453 6 1 0 2.025254 2.019642 0.046031 7 1 0 3.469251 1.223452 0.719098 8 1 0 3.180445 1.210246 -1.038454 9 6 0 2.700290 -1.171957 -0.055888 10 1 0 3.470418 -1.221843 0.719579 11 1 0 2.027059 -2.019730 0.047210 12 1 0 3.181336 -1.209919 -1.037938 13 6 0 -2.958070 0.001121 -0.576676 14 1 0 -3.109523 -0.881477 -1.197654 15 1 0 -3.697239 -0.000369 0.224669 16 1 0 -3.109370 0.886177 -1.194190 17 6 0 -1.302476 1.250475 0.830370 18 1 0 -1.985103 1.294568 1.680184 19 1 0 -0.279921 1.247364 1.213354 20 1 0 -1.445387 2.141550 0.219015 21 6 0 -1.302519 -1.254021 0.825192 22 1 0 -1.445175 -2.142617 0.210158 23 1 0 -0.280150 -1.252323 1.208672 24 1 0 -1.985475 -1.301632 1.674539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1815850 0.8842093 0.8190238 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6572977736 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.62D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000700 -0.000064 Ang= -0.08 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679047107 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0055 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 0.000052493 0.000008218 -0.000262064 2 8 -0.000138250 -0.000020647 0.000021297 3 1 0.000216490 0.000019327 0.000158431 4 8 0.000126688 -0.000008392 -0.000037084 5 6 -0.000200516 0.000088626 -0.000032157 6 1 -0.000011344 -0.000007274 -0.000026957 7 1 0.000021935 0.000001623 0.000016523 8 1 0.000045403 -0.000015162 0.000013899 9 6 -0.000193676 -0.000090060 -0.000029336 10 1 0.000022477 -0.000002921 0.000014972 11 1 -0.000009317 0.000009386 -0.000027193 12 1 0.000046917 0.000015202 0.000014156 13 6 -0.000055148 0.000008603 0.000030184 14 1 0.000005038 -0.000004887 -0.000007955 15 1 0.000014301 -0.000000797 0.000002327 16 1 0.000003373 0.000001901 -0.000008309 17 6 0.000014848 0.000106770 0.000147200 18 1 -0.000000411 -0.000027705 -0.000036793 19 1 0.000011255 -0.000022783 -0.000013270 20 1 0.000000084 0.000004577 -0.000018715 21 6 0.000001989 -0.000108009 0.000147349 22 1 0.000008461 0.000003334 -0.000016812 23 1 0.000018542 0.000017976 -0.000019774 24 1 -0.000001633 0.000023093 -0.000029921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262064 RMS 0.000070967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245255 RMS 0.000043473 Search for a local minimum. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 DE= -8.66D-06 DEPred=-2.67D-06 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.5676D-01 4.3464D-01 Trust test= 3.25D+00 RLast= 1.45D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00036 0.00230 0.00405 0.00409 0.00501 Eigenvalues --- 0.00964 0.01006 0.01344 0.01600 0.01777 Eigenvalues --- 0.02823 0.04776 0.05633 0.05640 0.05700 Eigenvalues --- 0.05738 0.05761 0.05821 0.06477 0.06563 Eigenvalues --- 0.07631 0.07815 0.07989 0.07990 0.12951 Eigenvalues --- 0.14956 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16023 0.16054 0.16124 0.16202 0.16259 Eigenvalues --- 0.16586 0.17251 0.18491 0.21463 0.29694 Eigenvalues --- 0.30667 0.31722 0.34170 0.34419 0.34437 Eigenvalues --- 0.34437 0.34604 0.34619 0.34651 0.34708 Eigenvalues --- 0.34728 0.34769 0.34810 0.34823 0.35063 Eigenvalues --- 0.35242 0.35461 0.41172 0.41551 0.43502 Eigenvalues --- 0.56205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.29797256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80636 -1.46377 -0.32132 2.25036 -1.27162 Iteration 1 RMS(Cart)= 0.01438355 RMS(Int)= 0.00017434 Iteration 2 RMS(Cart)= 0.00021456 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69030 -0.00011 -0.00057 0.00005 -0.00052 2.68978 R2 2.87174 0.00002 0.00004 0.00010 0.00014 2.87188 R3 2.88419 0.00010 0.00010 0.00017 0.00027 2.88446 R4 2.88416 0.00010 0.00008 0.00020 0.00028 2.88444 R5 1.82777 0.00008 0.00000 0.00016 0.00016 1.82793 R6 3.61804 -0.00018 -0.00664 -0.00047 -0.00711 3.61092 R7 2.66321 -0.00002 -0.00032 0.00009 -0.00023 2.66298 R8 2.66318 -0.00001 -0.00032 0.00010 -0.00023 2.66296 R9 2.05501 0.00000 0.00004 -0.00001 0.00003 2.05504 R10 2.06744 0.00003 0.00001 0.00006 0.00007 2.06751 R11 2.06773 0.00001 -0.00001 -0.00002 -0.00003 2.06770 R12 2.06745 0.00003 0.00001 0.00006 0.00007 2.06751 R13 2.05502 0.00000 0.00004 -0.00002 0.00002 2.05504 R14 2.06774 0.00001 -0.00001 -0.00002 -0.00003 2.06770 R15 2.05931 0.00001 -0.00001 0.00002 0.00001 2.05932 R16 2.06017 -0.00001 -0.00002 0.00000 -0.00002 2.06015 R17 2.05932 0.00001 -0.00001 0.00002 0.00001 2.05933 R18 2.06154 -0.00003 -0.00001 -0.00005 -0.00007 2.06147 R19 2.06344 0.00001 -0.00001 0.00000 -0.00001 2.06343 R20 2.05988 0.00001 0.00001 0.00001 0.00002 2.05990 R21 2.05991 0.00001 0.00002 -0.00002 0.00000 2.05991 R22 2.06344 0.00001 -0.00001 0.00000 -0.00001 2.06343 R23 2.06152 -0.00002 -0.00003 -0.00002 -0.00006 2.06147 A1 1.84698 0.00001 0.00020 0.00011 0.00031 1.84729 A2 1.91254 0.00001 0.00024 -0.00008 0.00016 1.91270 A3 1.91267 0.00000 0.00021 -0.00006 0.00015 1.91282 A4 1.93281 0.00001 -0.00020 0.00007 -0.00012 1.93269 A5 1.93278 0.00001 -0.00020 0.00010 -0.00011 1.93268 A6 1.92450 -0.00004 -0.00022 -0.00014 -0.00036 1.92415 A7 1.88069 -0.00011 0.00018 0.00024 0.00042 1.88111 A8 2.02510 -0.00012 0.01014 0.00124 0.01120 2.03630 A9 2.02654 -0.00010 0.01050 0.00134 0.01166 2.03820 A10 1.96453 0.00025 -0.00012 0.00130 0.00097 1.96550 A11 1.87594 -0.00001 0.00008 0.00004 0.00011 1.87605 A12 1.93264 0.00000 0.00002 -0.00009 -0.00007 1.93256 A13 1.93533 0.00001 -0.00002 0.00003 0.00001 1.93534 A14 1.91037 0.00002 -0.00002 0.00013 0.00011 1.91048 A15 1.90733 0.00001 0.00008 -0.00001 0.00007 1.90740 A16 1.90192 -0.00002 -0.00014 -0.00009 -0.00022 1.90170 A17 1.93263 0.00000 0.00001 -0.00007 -0.00006 1.93257 A18 1.87599 -0.00001 0.00010 0.00001 0.00011 1.87609 A19 1.93533 0.00001 -0.00002 0.00004 0.00001 1.93535 A20 1.91032 0.00001 -0.00002 0.00013 0.00011 1.91043 A21 1.90192 -0.00003 -0.00014 -0.00010 -0.00023 1.90169 A22 1.90732 0.00001 0.00007 0.00000 0.00008 1.90740 A23 1.91881 0.00000 -0.00005 0.00001 -0.00004 1.91877 A24 1.93330 -0.00002 0.00004 -0.00001 0.00002 1.93332 A25 1.91873 0.00000 -0.00007 0.00006 -0.00002 1.91872 A26 1.90025 0.00001 0.00005 0.00000 0.00005 1.90029 A27 1.89187 0.00000 -0.00003 -0.00004 -0.00007 1.89180 A28 1.90022 0.00001 0.00006 -0.00001 0.00005 1.90027 A29 1.94010 -0.00004 0.00001 -0.00022 -0.00020 1.93989 A30 1.91926 -0.00003 -0.00020 0.00008 -0.00012 1.91914 A31 1.91780 0.00000 -0.00002 -0.00001 -0.00004 1.91776 A32 1.88901 0.00004 0.00012 0.00005 0.00017 1.88918 A33 1.89845 0.00002 0.00006 0.00005 0.00011 1.89856 A34 1.89845 0.00002 0.00003 0.00006 0.00009 1.89854 A35 1.91788 -0.00001 -0.00001 -0.00007 -0.00008 1.91780 A36 1.91933 -0.00003 -0.00020 0.00007 -0.00013 1.91921 A37 1.93993 -0.00003 0.00000 -0.00013 -0.00014 1.93979 A38 1.89859 0.00001 0.00005 -0.00002 0.00003 1.89862 A39 1.89840 0.00002 0.00007 0.00005 0.00012 1.89853 A40 1.88894 0.00004 0.00010 0.00010 0.00020 1.88914 A41 3.02705 -0.00001 -0.00147 -0.00119 -0.00264 3.02441 A42 3.07280 -0.00002 -0.00286 0.00056 -0.00229 3.07051 D1 -3.14028 0.00000 0.00033 -0.00035 -0.00002 -3.14029 D2 1.05828 -0.00002 0.00032 -0.00045 -0.00013 1.05815 D3 -1.05561 0.00002 0.00031 -0.00020 0.00011 -1.05550 D4 1.04088 0.00000 0.00006 0.00001 0.00007 1.04094 D5 -3.14136 0.00000 0.00012 0.00000 0.00011 -3.14125 D6 -1.04050 0.00000 0.00017 0.00002 0.00019 -1.04032 D7 3.11211 0.00002 0.00036 0.00001 0.00037 3.11248 D8 -1.07014 0.00002 0.00042 0.00001 0.00042 -1.06971 D9 1.03073 0.00002 0.00047 0.00002 0.00049 1.03122 D10 -1.03049 -0.00002 -0.00020 -0.00004 -0.00024 -1.03073 D11 1.07045 -0.00002 -0.00015 -0.00004 -0.00019 1.07026 D12 -3.11187 -0.00001 -0.00009 -0.00003 -0.00012 -3.11199 D13 3.10256 0.00001 -0.00011 -0.00016 -0.00026 3.10230 D14 -1.08904 0.00001 -0.00008 -0.00018 -0.00026 -1.08930 D15 1.00014 0.00001 -0.00018 -0.00007 -0.00025 0.99990 D16 1.07150 -0.00001 -0.00038 -0.00028 -0.00066 1.07084 D17 -3.12010 -0.00001 -0.00036 -0.00031 -0.00066 -3.12076 D18 -1.03092 -0.00001 -0.00045 -0.00020 -0.00065 -1.03156 D19 -1.07389 -0.00001 0.00017 -0.00037 -0.00020 -1.07409 D20 1.01769 -0.00001 0.00019 -0.00039 -0.00020 1.01749 D21 3.10687 -0.00001 0.00010 -0.00028 -0.00018 3.10669 D22 -0.99996 -0.00001 0.00045 -0.00018 0.00027 -0.99969 D23 1.08950 -0.00002 0.00038 -0.00020 0.00018 1.08968 D24 -3.10226 -0.00001 0.00037 -0.00011 0.00026 -3.10200 D25 1.03117 0.00002 0.00070 -0.00003 0.00067 1.03184 D26 3.12063 0.00001 0.00064 -0.00005 0.00058 3.12121 D27 -1.07114 0.00001 0.00063 0.00004 0.00066 -1.07048 D28 -3.10661 0.00001 0.00016 0.00004 0.00020 -3.10641 D29 -1.01715 0.00000 0.00009 0.00002 0.00011 -1.01704 D30 1.07427 0.00000 0.00008 0.00011 0.00019 1.07446 D31 -1.93913 0.00007 0.01413 0.00278 0.01698 -1.92215 D32 1.93569 -0.00006 -0.01272 -0.00286 -0.01566 1.92003 D33 0.73118 -0.00002 -0.02581 -0.00642 -0.03224 0.69894 D34 2.81706 -0.00001 -0.02578 -0.00629 -0.03208 2.78499 D35 -1.35257 -0.00003 -0.02595 -0.00644 -0.03240 -1.38497 D36 3.12511 -0.00003 0.00233 -0.00135 0.00099 3.12610 D37 -1.07219 -0.00002 0.00237 -0.00122 0.00116 -1.07103 D38 1.04136 -0.00004 0.00219 -0.00137 0.00083 1.04219 D39 -2.81790 0.00000 0.02562 0.00625 0.03188 -2.78602 D40 -0.73204 0.00002 0.02566 0.00637 0.03204 -0.69999 D41 1.35174 0.00003 0.02580 0.00640 0.03221 1.38395 D42 1.07201 0.00002 -0.00239 0.00123 -0.00117 1.07084 D43 -3.12531 0.00003 -0.00234 0.00135 -0.00101 -3.12633 D44 -1.04154 0.00004 -0.00220 0.00137 -0.00084 -1.04239 Item Value Threshold Converged? Maximum Force 0.000245 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.046045 0.000006 NO RMS Displacement 0.014382 0.000004 NO Predicted change in Energy=-1.596992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559212 0.000145 -0.045579 2 8 0 -0.683422 0.001705 -1.167619 3 1 0 0.224417 0.000318 -0.833716 4 8 0 1.912272 -0.000185 0.062036 5 6 0 2.685837 1.172771 -0.045581 6 1 0 2.007935 2.019588 0.031654 7 1 0 3.425875 1.223713 0.758632 8 1 0 3.204037 1.211334 -1.008499 9 6 0 2.687389 -1.172181 -0.044730 10 1 0 3.427630 -1.221467 0.759401 11 1 0 2.010673 -2.019870 0.033347 12 1 0 3.205489 -1.210859 -1.007698 13 6 0 -2.966975 0.000503 -0.618112 14 1 0 -3.115926 -0.882749 -1.238776 15 1 0 -3.709124 -0.000284 0.180462 16 1 0 -3.116084 0.884874 -1.237149 17 6 0 -1.317097 1.251454 0.794345 18 1 0 -2.003455 1.295979 1.641080 19 1 0 -0.296185 1.248585 1.181676 20 1 0 -1.457441 2.142028 0.181650 21 6 0 -1.316588 -1.252971 0.791478 22 1 0 -1.456281 -2.142222 0.176706 23 1 0 -0.295836 -1.250409 1.179224 24 1 0 -2.003223 -1.299800 1.637860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423371 0.000000 3 H 1.949998 0.967298 0.000000 4 O 3.473152 2.872226 1.910818 0.000000 5 C 4.404031 3.739287 2.838025 1.409188 0.000000 6 H 4.099836 3.571205 2.829708 2.022266 1.087481 7 H 5.195668 4.700007 3.779100 2.067406 1.094079 8 H 5.008267 4.074415 3.221062 2.069416 1.094180 9 C 4.405448 3.741825 2.839627 1.409177 2.344953 10 H 5.197011 4.702160 3.780391 2.067404 2.632609 11 H 4.102532 3.575924 2.832608 2.022284 3.264205 12 H 5.009450 4.076704 3.222423 2.069414 2.622480 13 C 1.519734 2.348739 3.198667 4.926424 5.801404 14 H 2.150948 2.589285 3.478760 5.268188 6.269715 15 H 2.161762 3.312431 4.062179 5.622643 6.505588 16 H 2.150915 2.588951 3.479102 5.268356 5.930009 17 C 1.526390 2.410959 2.567526 3.540014 4.090861 18 H 2.172868 3.362503 3.573061 4.416598 4.984923 19 H 2.158702 2.687722 2.427138 2.773139 3.225579 20 H 2.156306 2.645868 2.906292 3.994791 4.261202 21 C 1.526379 2.411052 2.566454 3.539364 4.754398 22 H 2.156326 2.645930 2.904510 3.993572 5.309965 23 H 2.158738 2.688064 2.426295 2.772527 4.032657 24 H 2.172779 3.362514 3.572306 4.416256 5.561911 6 7 8 9 10 6 H 0.000000 7 H 1.781143 0.000000 8 H 1.779284 1.781043 0.000000 9 C 3.264182 2.632691 2.622388 0.000000 10 H 3.612422 2.445181 3.015623 1.094081 0.000000 11 H 4.039459 3.612432 3.598644 1.087482 1.781114 12 H 3.598636 3.015897 2.422193 1.094181 1.781039 13 C 5.408200 6.652834 6.300786 5.803084 6.654452 14 H 6.024243 7.156953 6.661842 5.931945 6.850224 15 H 6.065211 7.262276 7.118528 6.506876 7.263588 16 H 5.399353 6.848006 6.332677 6.271654 7.158428 17 C 3.496793 4.743187 4.867495 4.755414 5.350607 18 H 4.382363 5.501050 5.843407 5.562174 6.050750 19 H 2.688116 3.746106 4.129141 4.033099 4.488460 20 H 3.470781 5.002298 4.900207 5.311765 5.959096 21 C 4.726461 5.350327 5.454243 4.091161 4.744431 22 H 5.416871 5.958490 5.862560 4.261457 5.003989 23 H 4.161389 4.488798 4.805769 3.225494 3.747170 24 H 5.448634 6.051137 6.358031 4.984900 5.501999 11 12 13 14 15 11 H 0.000000 12 H 1.779286 0.000000 13 C 5.411403 6.302261 0.000000 14 H 5.403087 6.334141 1.089746 0.000000 15 H 6.067656 7.119627 1.090186 1.773377 0.000000 16 H 6.027880 6.663861 1.089749 1.767624 1.773365 17 C 4.728078 5.455651 2.506394 3.453142 2.768663 18 H 5.449117 6.358723 2.776793 3.778627 2.592877 19 H 4.162097 4.806656 3.453993 4.283937 3.769649 20 H 5.419521 5.865094 2.739424 3.730611 3.107986 21 C 3.497651 4.867031 2.506376 2.737994 2.768897 22 H 3.472073 4.899219 2.739563 2.518786 3.108571 23 H 2.687952 4.128374 3.454010 3.732936 3.769732 24 H 4.382273 5.842736 2.776511 3.112407 2.592846 16 17 18 19 20 16 H 0.000000 17 C 2.738194 0.000000 18 H 3.113062 1.090885 0.000000 19 H 3.732939 1.091922 1.768634 0.000000 20 H 2.518834 1.090053 1.773096 1.773925 0.000000 21 C 3.453100 2.504427 2.773221 2.729700 3.452210 22 H 3.730582 3.452229 3.776905 3.722010 4.284253 23 H 4.283935 2.729547 3.100543 2.498995 3.721977 24 H 3.778484 2.773297 2.595780 3.101023 3.776851 21 22 23 24 21 C 0.000000 22 H 1.090057 0.000000 23 H 1.091920 1.773980 0.000000 24 H 1.090882 1.773074 1.768603 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547080 -0.000098 -0.009238 2 8 0 -0.682568 0.001730 -1.139991 3 1 0 0.228569 0.000348 -0.815194 4 8 0 1.925308 -0.000197 0.063613 5 6 0 2.697674 1.172835 -0.051529 6 1 0 2.020520 2.019589 0.032644 7 1 0 3.445724 1.223683 0.745243 8 1 0 3.206204 1.211610 -1.019580 9 6 0 2.699400 -1.172118 -0.051124 10 1 0 3.447659 -1.221497 0.745546 11 1 0 2.023559 -2.019869 0.033570 12 1 0 3.207835 -1.210582 -1.019238 13 6 0 -2.960505 0.000263 -0.567646 14 1 0 -3.115600 -0.882887 -1.186950 15 1 0 -3.694620 -0.000724 0.238318 16 1 0 -3.115867 0.884736 -1.184998 17 6 0 -1.296655 1.251075 0.828450 18 1 0 -1.974503 1.295396 1.682022 19 1 0 -0.271915 1.248209 1.205538 20 1 0 -1.443189 2.141751 0.217353 21 6 0 -1.295998 -1.253350 0.825118 22 1 0 -1.441777 -2.142498 0.211613 23 1 0 -0.271415 -1.250785 1.202625 24 1 0 -1.974121 -1.300382 1.678324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1829722 0.8853197 0.8198419 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.7626493472 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.62D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 -0.000319 -0.000053 Ang= 0.05 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679050564 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0055 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 0.000027148 0.000008583 -0.000104107 2 8 -0.000088961 -0.000015595 -0.000054678 3 1 0.000124942 0.000009712 0.000099158 4 8 0.000091160 -0.000003580 0.000050125 5 6 -0.000102530 0.000043884 -0.000041511 6 1 -0.000015832 -0.000023431 -0.000024085 7 1 0.000001512 0.000012780 0.000014090 8 1 0.000037805 -0.000008169 0.000000953 9 6 -0.000099710 -0.000046320 -0.000040367 10 1 0.000001662 -0.000011502 0.000014049 11 1 -0.000015591 0.000025161 -0.000024432 12 1 0.000037703 0.000009013 0.000001315 13 6 -0.000002204 0.000004890 0.000012343 14 1 0.000003338 -0.000004263 -0.000004937 15 1 0.000010878 -0.000001227 0.000004708 16 1 0.000002993 0.000003140 -0.000004262 17 6 0.000001400 0.000061350 0.000083118 18 1 -0.000004667 -0.000009865 -0.000011885 19 1 -0.000003400 -0.000013076 -0.000007657 20 1 -0.000000410 0.000003777 -0.000011390 21 6 -0.000005661 -0.000062466 0.000083970 22 1 0.000003468 -0.000001722 -0.000011375 23 1 -0.000000435 0.000010505 -0.000012889 24 1 -0.000004610 0.000008423 -0.000010252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124942 RMS 0.000040300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153700 RMS 0.000026556 Search for a local minimum. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.46D-06 DEPred=-1.60D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 6.0000D-01 2.5223D-01 Trust test= 2.16D+00 RLast= 8.41D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00025 0.00230 0.00405 0.00412 0.00501 Eigenvalues --- 0.00959 0.00985 0.01344 0.01584 0.01778 Eigenvalues --- 0.02226 0.04721 0.05635 0.05641 0.05700 Eigenvalues --- 0.05736 0.05757 0.05822 0.06530 0.06576 Eigenvalues --- 0.07631 0.07803 0.07987 0.07989 0.13143 Eigenvalues --- 0.14862 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16025 0.16046 0.16117 0.16212 0.16224 Eigenvalues --- 0.16573 0.17280 0.18544 0.19433 0.29691 Eigenvalues --- 0.30435 0.30949 0.34136 0.34419 0.34437 Eigenvalues --- 0.34439 0.34604 0.34617 0.34626 0.34714 Eigenvalues --- 0.34730 0.34768 0.34810 0.34822 0.35017 Eigenvalues --- 0.35241 0.35395 0.41047 0.41551 0.43413 Eigenvalues --- 0.55715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.65628896D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25609 -1.15348 -1.38715 2.28367 -0.99913 Iteration 1 RMS(Cart)= 0.01451229 RMS(Int)= 0.00019316 Iteration 2 RMS(Cart)= 0.00023069 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68978 -0.00001 -0.00047 0.00011 -0.00036 2.68942 R2 2.87188 -0.00002 0.00007 -0.00009 -0.00002 2.87186 R3 2.88446 0.00006 0.00043 -0.00007 0.00036 2.88482 R4 2.88444 0.00006 0.00046 -0.00010 0.00035 2.88479 R5 1.82793 0.00007 0.00010 0.00013 0.00023 1.82816 R6 3.61092 -0.00008 -0.00491 -0.00193 -0.00684 3.60408 R7 2.66298 -0.00002 -0.00019 -0.00019 -0.00037 2.66261 R8 2.66296 -0.00002 -0.00018 -0.00019 -0.00037 2.66259 R9 2.05504 -0.00001 0.00003 -0.00006 -0.00002 2.05502 R10 2.06751 0.00001 0.00011 -0.00004 0.00007 2.06758 R11 2.06770 0.00002 -0.00002 0.00005 0.00003 2.06773 R12 2.06751 0.00001 0.00011 -0.00004 0.00006 2.06758 R13 2.05504 -0.00001 0.00002 -0.00005 -0.00003 2.05501 R14 2.06770 0.00002 -0.00002 0.00005 0.00003 2.06773 R15 2.05932 0.00001 0.00003 -0.00001 0.00002 2.05934 R16 2.06015 0.00000 -0.00004 0.00002 -0.00001 2.06014 R17 2.05933 0.00000 0.00004 -0.00003 0.00001 2.05934 R18 2.06147 -0.00001 -0.00008 0.00004 -0.00004 2.06143 R19 2.06343 -0.00001 -0.00003 -0.00001 -0.00005 2.06339 R20 2.05990 0.00001 0.00004 -0.00002 0.00002 2.05992 R21 2.05991 0.00001 0.00001 0.00000 0.00001 2.05992 R22 2.06343 0.00000 -0.00003 -0.00002 -0.00005 2.06338 R23 2.06147 -0.00001 -0.00006 0.00003 -0.00004 2.06143 A1 1.84729 -0.00001 0.00011 0.00002 0.00014 1.84742 A2 1.91270 0.00002 0.00022 0.00019 0.00040 1.91310 A3 1.91282 0.00001 0.00019 0.00013 0.00032 1.91314 A4 1.93269 0.00000 -0.00008 -0.00017 -0.00024 1.93244 A5 1.93268 0.00000 -0.00003 -0.00022 -0.00025 1.93243 A6 1.92415 -0.00002 -0.00038 0.00005 -0.00033 1.92382 A7 1.88111 -0.00002 0.00015 0.00042 0.00057 1.88168 A8 2.03630 -0.00008 0.01076 0.00041 0.01100 2.04730 A9 2.03820 -0.00007 0.01123 0.00055 0.01163 2.04983 A10 1.96550 0.00015 0.00123 -0.00011 0.00097 1.96647 A11 1.87605 -0.00004 0.00007 -0.00043 -0.00036 1.87569 A12 1.93256 0.00001 -0.00001 0.00009 0.00008 1.93265 A13 1.93534 0.00001 0.00009 0.00005 0.00014 1.93548 A14 1.91048 0.00001 0.00012 0.00007 0.00019 1.91067 A15 1.90740 0.00001 0.00006 0.00004 0.00010 1.90750 A16 1.90170 -0.00001 -0.00031 0.00016 -0.00015 1.90155 A17 1.93257 0.00001 0.00001 0.00006 0.00007 1.93265 A18 1.87609 -0.00004 0.00003 -0.00037 -0.00034 1.87575 A19 1.93535 0.00001 0.00010 0.00003 0.00013 1.93548 A20 1.91043 0.00002 0.00012 0.00007 0.00019 1.91062 A21 1.90169 -0.00001 -0.00032 0.00016 -0.00016 1.90152 A22 1.90740 0.00001 0.00008 0.00004 0.00012 1.90752 A23 1.91877 0.00000 -0.00003 0.00000 -0.00003 1.91873 A24 1.93332 -0.00002 -0.00010 0.00007 -0.00003 1.93329 A25 1.91872 0.00000 0.00009 -0.00012 -0.00004 1.91868 A26 1.90029 0.00001 0.00006 0.00000 0.00007 1.90036 A27 1.89180 0.00000 -0.00008 0.00004 -0.00004 1.89176 A28 1.90027 0.00001 0.00007 0.00001 0.00008 1.90035 A29 1.93989 -0.00002 -0.00030 0.00011 -0.00019 1.93970 A30 1.91914 -0.00002 -0.00025 0.00013 -0.00012 1.91902 A31 1.91776 0.00000 0.00000 -0.00010 -0.00010 1.91767 A32 1.88918 0.00002 0.00022 -0.00002 0.00019 1.88937 A33 1.89856 0.00001 0.00013 -0.00002 0.00011 1.89867 A34 1.89854 0.00001 0.00023 -0.00011 0.00012 1.89866 A35 1.91780 0.00000 -0.00007 -0.00006 -0.00012 1.91768 A36 1.91921 -0.00002 -0.00024 0.00008 -0.00016 1.91904 A37 1.93979 -0.00001 -0.00022 0.00010 -0.00012 1.93967 A38 1.89862 0.00001 0.00011 -0.00007 0.00004 1.89866 A39 1.89853 0.00001 0.00014 0.00001 0.00014 1.89867 A40 1.88914 0.00002 0.00029 -0.00005 0.00023 1.88937 A41 3.02441 0.00002 -0.00226 0.00152 -0.00074 3.02367 A42 3.07051 0.00001 -0.00096 0.00061 -0.00035 3.07017 D1 -3.14029 -0.00001 -0.00018 -0.00037 -0.00055 -3.14084 D2 1.05815 -0.00001 -0.00027 -0.00028 -0.00055 1.05760 D3 -1.05550 0.00000 -0.00006 -0.00054 -0.00060 -1.05610 D4 1.04094 0.00000 0.00010 -0.00021 -0.00011 1.04084 D5 -3.14125 0.00000 0.00010 -0.00016 -0.00007 -3.14132 D6 -1.04032 0.00000 0.00017 -0.00018 -0.00001 -1.04033 D7 3.11248 0.00001 0.00039 -0.00006 0.00032 3.11280 D8 -1.06971 0.00001 0.00038 -0.00002 0.00036 -1.06935 D9 1.03122 0.00001 0.00045 -0.00004 0.00042 1.03164 D10 -1.03073 -0.00001 -0.00017 -0.00027 -0.00044 -1.03117 D11 1.07026 -0.00001 -0.00018 -0.00022 -0.00040 1.06986 D12 -3.11199 -0.00001 -0.00010 -0.00024 -0.00034 -3.11234 D13 3.10230 -0.00001 -0.00068 0.00004 -0.00065 3.10166 D14 -1.08930 -0.00001 -0.00077 0.00016 -0.00061 -1.08991 D15 0.99990 -0.00001 -0.00065 0.00005 -0.00060 0.99930 D16 1.07084 0.00000 -0.00091 0.00000 -0.00091 1.06993 D17 -3.12076 0.00000 -0.00099 0.00012 -0.00087 -3.12164 D18 -1.03156 0.00000 -0.00087 0.00001 -0.00086 -1.03243 D19 -1.07409 0.00000 -0.00055 0.00035 -0.00020 -1.07429 D20 1.01749 0.00000 -0.00064 0.00048 -0.00016 1.01733 D21 3.10669 0.00000 -0.00052 0.00037 -0.00015 3.10654 D22 -0.99969 0.00001 0.00053 -0.00002 0.00050 -0.99918 D23 1.08968 0.00000 0.00048 -0.00010 0.00037 1.09005 D24 -3.10200 0.00001 0.00054 -0.00006 0.00048 -3.10152 D25 1.03184 0.00001 0.00076 -0.00005 0.00072 1.03256 D26 3.12121 0.00000 0.00071 -0.00012 0.00058 3.12179 D27 -1.07048 0.00000 0.00077 -0.00008 0.00069 -1.06978 D28 -3.10641 0.00000 0.00038 -0.00037 0.00001 -3.10640 D29 -1.01704 -0.00001 0.00033 -0.00045 -0.00012 -1.01716 D30 1.07446 -0.00001 0.00039 -0.00040 -0.00001 1.07445 D31 -1.92215 0.00003 0.01757 0.00060 0.01818 -1.90397 D32 1.92003 -0.00003 -0.01563 0.00001 -0.01564 1.90439 D33 0.69894 -0.00001 -0.03368 -0.00310 -0.03680 0.66214 D34 2.78499 -0.00001 -0.03350 -0.00322 -0.03673 2.74825 D35 -1.38497 -0.00001 -0.03385 -0.00292 -0.03678 -1.42175 D36 3.12610 -0.00003 -0.00027 -0.00183 -0.00209 3.12401 D37 -1.07103 -0.00003 -0.00009 -0.00195 -0.00202 -1.07306 D38 1.04219 -0.00003 -0.00043 -0.00165 -0.00207 1.04012 D39 -2.78602 0.00001 0.03332 0.00314 0.03648 -2.74954 D40 -0.69999 0.00001 0.03349 0.00303 0.03654 -0.66345 D41 1.38395 0.00001 0.03366 0.00287 0.03655 1.42049 D42 1.07084 0.00003 0.00008 0.00193 0.00200 1.07283 D43 -3.12633 0.00004 0.00025 0.00182 0.00206 -3.12427 D44 -1.04239 0.00003 0.00042 0.00166 0.00207 -1.04032 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.052229 0.000006 NO RMS Displacement 0.014502 0.000004 NO Predicted change in Energy=-1.259976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559603 -0.000066 -0.046552 2 8 0 -0.690340 0.000662 -1.173415 3 1 0 0.219688 -0.000639 -0.845171 4 8 0 1.909205 -0.000723 0.039668 5 6 0 2.683842 1.173073 -0.046328 6 1 0 2.002514 2.018740 0.010506 7 1 0 3.400196 1.225718 0.778991 8 1 0 3.229834 1.211775 -0.993774 9 6 0 2.687182 -1.172312 -0.046125 10 1 0 3.403838 -1.222657 0.779075 11 1 0 2.008343 -2.019947 0.011111 12 1 0 3.233128 -1.209717 -0.993650 13 6 0 -2.970673 0.000929 -0.610855 14 1 0 -3.123680 -0.882385 -1.230464 15 1 0 -3.708117 0.000734 0.192056 16 1 0 -3.122856 0.885225 -1.229261 17 6 0 -1.312391 1.251329 0.792105 18 1 0 -1.994571 1.296265 1.642161 19 1 0 -0.289558 1.247682 1.174253 20 1 0 -1.455217 2.141876 0.179927 21 6 0 -1.313294 -1.253120 0.789863 22 1 0 -1.456618 -2.142476 0.176070 23 1 0 -0.290517 -1.250829 1.172168 24 1 0 -1.995629 -1.299133 1.639734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423179 0.000000 3 H 1.950300 0.967418 0.000000 4 O 3.469880 2.868660 1.907199 0.000000 5 C 4.402622 3.745662 2.843906 1.408990 0.000000 6 H 4.094815 3.567320 2.826400 2.021828 1.087470 7 H 5.175295 4.695225 3.775908 2.067319 1.094114 8 H 5.030357 4.106925 3.248539 2.069351 1.094193 9 C 4.405604 3.748907 2.846018 1.408981 2.345387 10 H 5.178044 4.697981 3.777607 2.067310 2.634237 11 H 4.100426 3.573354 2.830214 2.021858 3.264196 12 H 5.032944 4.109858 3.250344 2.069344 2.622370 13 C 1.519722 2.348700 3.198954 4.923047 5.802254 14 H 2.150923 2.589241 3.479086 5.265026 6.273308 15 H 2.161723 3.312324 4.062449 5.619389 6.502949 16 H 2.150883 2.588958 3.479207 5.264667 5.932952 17 C 1.526580 2.411304 2.568143 3.537298 4.083989 18 H 2.172883 3.362600 3.573755 4.414707 4.975311 19 H 2.158763 2.688352 2.428108 2.771346 3.215041 20 H 2.156410 2.646010 2.906286 3.991208 4.256945 21 C 1.526566 2.411328 2.567504 3.537767 4.750023 22 H 2.156407 2.646003 2.905237 3.991802 5.309024 23 H 2.158765 2.688466 2.427538 2.772021 4.025773 24 H 2.172845 3.362596 3.573299 4.415180 5.554463 6 7 8 9 10 6 H 0.000000 7 H 1.781283 0.000000 8 H 1.779349 1.780987 0.000000 9 C 3.264167 2.634341 2.622285 0.000000 10 H 3.614009 2.448377 3.016575 1.094115 0.000000 11 H 4.038691 3.614033 3.598035 1.087466 1.781249 12 H 3.598010 3.016872 2.421494 1.094194 1.780973 13 C 5.402799 6.634738 6.329222 5.805750 6.638031 14 H 6.019501 7.144436 6.693927 5.937409 6.838313 15 H 6.059423 7.236932 7.141986 6.506352 7.240248 16 H 5.393634 6.833682 6.365434 6.276129 7.146630 17 C 3.491190 4.712674 4.880854 4.751131 5.325748 18 H 4.377323 5.463840 5.852324 5.555447 6.019361 19 H 2.683734 3.710929 4.133733 4.025751 4.460932 20 H 3.464068 4.977274 4.918573 5.309840 5.940495 21 C 4.723034 5.325574 5.467822 4.087690 4.717243 22 H 5.413753 5.941118 5.880677 4.261650 4.983344 23 H 4.159030 4.461977 4.811298 3.218244 3.715317 24 H 5.444981 6.019192 6.367534 4.978647 5.468166 11 12 13 14 15 11 H 0.000000 12 H 1.779358 0.000000 13 C 5.409379 6.332404 0.000000 14 H 5.401224 6.369633 1.089757 0.000000 15 H 6.065790 7.145066 1.090179 1.773423 0.000000 16 H 6.025591 6.696478 1.089754 1.767611 1.773414 17 C 4.726359 5.468767 2.506331 3.453156 2.768311 18 H 5.448019 6.368382 2.776103 3.778012 2.591803 19 H 4.160607 4.811230 3.453894 4.283935 3.769103 20 H 5.417151 5.881414 2.739634 3.730835 3.108085 21 C 3.496820 4.883928 2.506303 2.738003 2.768520 22 H 3.471049 4.922601 2.739672 2.518980 3.108513 23 H 2.687816 4.136246 3.453882 3.732988 3.769220 24 H 4.382212 5.855135 2.775972 3.111946 2.591918 16 17 18 19 20 16 H 0.000000 17 C 2.738199 0.000000 18 H 3.112401 1.090864 0.000000 19 H 3.733073 1.091897 1.768720 0.000000 20 H 2.519127 1.090063 1.773159 1.773987 0.000000 21 C 3.453099 2.504450 2.773070 2.729433 3.452269 22 H 3.730721 3.452276 3.776739 3.721770 4.284355 23 H 4.283892 2.729371 3.100384 2.498512 3.721763 24 H 3.777988 2.773111 2.595399 3.100584 3.776722 21 22 23 24 21 C 0.000000 22 H 1.090063 0.000000 23 H 1.091895 1.773989 0.000000 24 H 1.090862 1.773153 1.768717 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546540 -0.000206 -0.009071 2 8 0 -0.687332 0.000622 -1.143619 3 1 0 0.225579 -0.000588 -0.823480 4 8 0 1.922898 -0.000508 0.046300 5 6 0 2.696619 1.173368 -0.046569 6 1 0 2.015736 2.018965 0.016330 7 1 0 3.420278 1.226079 0.772348 8 1 0 3.234160 1.212135 -0.998832 9 6 0 2.700201 -1.172016 -0.046420 10 1 0 3.424172 -1.222295 0.772374 11 1 0 2.021985 -2.019721 0.016841 12 1 0 3.237703 -1.209356 -0.998763 13 6 0 -2.962572 0.000650 -0.560803 14 1 0 -3.120992 -0.882675 -1.179036 15 1 0 -3.692847 0.000372 0.248634 16 1 0 -3.120339 0.884936 -1.177822 17 6 0 -1.292008 1.251206 0.827368 18 1 0 -1.966607 1.296064 1.683457 19 1 0 -0.265817 1.247661 1.200406 20 1 0 -1.440364 2.141745 0.216493 21 6 0 -1.292674 -1.253243 0.825108 22 1 0 -1.441360 -2.142608 0.212605 23 1 0 -0.266539 -1.250851 1.198303 24 1 0 -1.967421 -1.299334 1.681013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1837871 0.8857111 0.8200859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8032204170 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000136 -0.000015 Ang= 0.02 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679052949 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0055 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 -0.000002313 0.000001648 0.000044308 2 8 -0.000019612 -0.000004823 -0.000029074 3 1 0.000016763 0.000003743 0.000026486 4 8 0.000054290 -0.000004635 0.000061622 5 6 -0.000041432 0.000055857 -0.000028079 6 1 0.000005984 0.000012853 -0.000012650 7 1 -0.000010922 0.000013109 0.000010530 8 1 0.000015442 -0.000009086 -0.000002102 9 6 -0.000037199 -0.000055289 -0.000025603 10 1 -0.000010711 -0.000012027 0.000011071 11 1 0.000004890 -0.000010505 -0.000012872 12 1 0.000014407 0.000008586 -0.000002256 13 6 0.000003050 0.000003912 -0.000017084 14 1 -0.000000575 0.000000140 -0.000000920 15 1 0.000002000 -0.000001010 0.000000003 16 1 -0.000003284 0.000001974 -0.000002057 17 6 -0.000000534 -0.000013683 -0.000015871 18 1 0.000000240 0.000001205 0.000000930 19 1 0.000000448 0.000005810 0.000003652 20 1 0.000002445 0.000006108 -0.000000270 21 6 0.000001330 0.000009118 -0.000014057 22 1 0.000002318 -0.000004368 0.000000313 23 1 0.000002850 -0.000007573 0.000002038 24 1 0.000000124 -0.000001064 0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061622 RMS 0.000018642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088943 RMS 0.000014577 Search for a local minimum. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.38D-06 DEPred=-1.26D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 6.0000D-01 2.8417D-01 Trust test= 1.89D+00 RLast= 9.47D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00014 0.00230 0.00405 0.00413 0.00501 Eigenvalues --- 0.00905 0.00978 0.01344 0.01420 0.01666 Eigenvalues --- 0.02270 0.04745 0.05637 0.05644 0.05700 Eigenvalues --- 0.05736 0.05754 0.05823 0.06491 0.06563 Eigenvalues --- 0.07631 0.07809 0.07988 0.07990 0.13347 Eigenvalues --- 0.14682 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16031 0.16066 0.16114 0.16237 0.16319 Eigenvalues --- 0.16613 0.17129 0.17910 0.19018 0.29695 Eigenvalues --- 0.30502 0.30915 0.34107 0.34419 0.34437 Eigenvalues --- 0.34444 0.34604 0.34617 0.34627 0.34712 Eigenvalues --- 0.34720 0.34768 0.34810 0.34823 0.34990 Eigenvalues --- 0.35241 0.35414 0.41278 0.41551 0.43379 Eigenvalues --- 0.55531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.40068472D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38152 -0.06776 -0.50098 0.57181 -0.38460 Iteration 1 RMS(Cart)= 0.01026768 RMS(Int)= 0.00011543 Iteration 2 RMS(Cart)= 0.00010671 RMS(Int)= 0.00007243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68942 0.00000 -0.00013 0.00000 -0.00013 2.68929 R2 2.87186 0.00001 0.00003 -0.00001 0.00002 2.87188 R3 2.88482 -0.00001 0.00014 -0.00006 0.00007 2.88489 R4 2.88479 0.00000 0.00013 -0.00004 0.00009 2.88488 R5 1.82816 0.00002 0.00010 -0.00006 0.00004 1.82819 R6 3.60408 -0.00001 -0.00280 0.00134 -0.00146 3.60262 R7 2.66261 0.00005 -0.00016 0.00010 -0.00006 2.66255 R8 2.66259 0.00004 -0.00016 0.00010 -0.00006 2.66253 R9 2.05502 0.00001 0.00000 0.00002 0.00002 2.05504 R10 2.06758 0.00000 0.00003 -0.00001 0.00003 2.06760 R11 2.06773 0.00001 -0.00001 0.00004 0.00003 2.06776 R12 2.06758 0.00000 0.00003 -0.00001 0.00003 2.06760 R13 2.05501 0.00000 0.00000 0.00002 0.00002 2.05503 R14 2.06773 0.00001 -0.00001 0.00004 0.00003 2.06776 R15 2.05934 0.00000 0.00001 0.00000 0.00000 2.05935 R16 2.06014 0.00000 0.00000 -0.00001 -0.00001 2.06013 R17 2.05934 0.00000 0.00000 0.00001 0.00001 2.05935 R18 2.06143 0.00000 -0.00002 0.00001 0.00000 2.06143 R19 2.06339 0.00000 -0.00002 0.00000 -0.00002 2.06336 R20 2.05992 0.00000 0.00000 0.00002 0.00002 2.05994 R21 2.05992 0.00000 -0.00001 0.00001 0.00001 2.05993 R22 2.06338 0.00000 -0.00002 0.00001 -0.00001 2.06337 R23 2.06143 0.00000 -0.00002 0.00001 0.00000 2.06143 A1 1.84742 0.00000 0.00012 -0.00024 -0.00013 1.84730 A2 1.91310 0.00000 0.00014 0.00000 0.00014 1.91324 A3 1.91314 0.00000 0.00012 -0.00004 0.00008 1.91322 A4 1.93244 0.00000 -0.00010 0.00002 -0.00008 1.93236 A5 1.93243 0.00000 -0.00011 0.00007 -0.00004 1.93239 A6 1.92382 0.00000 -0.00015 0.00018 0.00003 1.92384 A7 1.88168 -0.00003 0.00052 -0.00030 0.00022 1.88190 A8 2.04730 -0.00005 0.00684 0.00043 0.00688 2.05419 A9 2.04983 -0.00004 0.00718 0.00057 0.00737 2.05720 A10 1.96647 0.00009 0.00070 0.00005 0.00031 1.96678 A11 1.87569 0.00002 -0.00009 0.00016 0.00007 1.87576 A12 1.93265 0.00000 0.00000 0.00006 0.00005 1.93270 A13 1.93548 -0.00001 0.00005 -0.00008 -0.00003 1.93545 A14 1.91067 -0.00001 0.00009 -0.00012 -0.00003 1.91064 A15 1.90750 -0.00001 0.00003 -0.00002 0.00000 1.90750 A16 1.90155 0.00000 -0.00006 0.00000 -0.00006 1.90148 A17 1.93265 0.00000 -0.00001 0.00005 0.00005 1.93270 A18 1.87575 0.00002 -0.00008 0.00014 0.00006 1.87581 A19 1.93548 -0.00001 0.00004 -0.00007 -0.00002 1.93545 A20 1.91062 -0.00001 0.00008 -0.00012 -0.00003 1.91059 A21 1.90152 0.00000 -0.00007 0.00001 -0.00006 1.90146 A22 1.90752 0.00000 0.00004 -0.00003 0.00001 1.90753 A23 1.91873 0.00000 -0.00002 0.00002 0.00000 1.91874 A24 1.93329 0.00000 0.00004 -0.00009 -0.00004 1.93324 A25 1.91868 0.00001 -0.00002 0.00006 0.00004 1.91872 A26 1.90036 0.00000 0.00002 -0.00001 0.00001 1.90037 A27 1.89176 0.00000 -0.00004 0.00002 -0.00002 1.89174 A28 1.90035 0.00000 0.00002 0.00000 0.00001 1.90036 A29 1.93970 0.00000 -0.00011 0.00003 -0.00007 1.93963 A30 1.91902 0.00001 0.00000 0.00004 0.00004 1.91906 A31 1.91767 0.00000 -0.00007 0.00007 0.00000 1.91767 A32 1.88937 0.00000 0.00008 -0.00006 0.00002 1.88939 A33 1.89867 0.00000 0.00004 -0.00004 0.00001 1.89868 A34 1.89866 -0.00001 0.00006 -0.00005 0.00001 1.89866 A35 1.91768 0.00000 -0.00008 0.00006 -0.00001 1.91767 A36 1.91904 0.00001 -0.00002 0.00005 0.00003 1.91907 A37 1.93967 0.00000 -0.00007 0.00003 -0.00004 1.93963 A38 1.89866 -0.00001 0.00002 -0.00006 -0.00004 1.89862 A39 1.89867 0.00000 0.00006 -0.00003 0.00002 1.89869 A40 1.88937 0.00000 0.00010 -0.00006 0.00004 1.88941 A41 3.02367 0.00000 -0.00075 -0.00124 -0.00193 3.02174 A42 3.07017 0.00001 -0.00038 -0.00031 -0.00065 3.06952 D1 -3.14084 -0.00001 -0.00020 -0.00016 -0.00036 -3.14121 D2 1.05760 0.00000 -0.00023 -0.00004 -0.00027 1.05733 D3 -1.05610 0.00000 -0.00020 -0.00024 -0.00044 -1.05654 D4 1.04084 0.00000 -0.00005 -0.00007 -0.00012 1.04072 D5 -3.14132 0.00000 -0.00001 -0.00012 -0.00014 -3.14145 D6 -1.04033 0.00000 0.00002 -0.00014 -0.00012 -1.04045 D7 3.11280 0.00000 0.00014 -0.00021 -0.00007 3.11273 D8 -1.06935 0.00000 0.00017 -0.00026 -0.00009 -1.06944 D9 1.03164 0.00000 0.00021 -0.00028 -0.00007 1.03156 D10 -1.03117 0.00000 -0.00020 0.00009 -0.00012 -1.03129 D11 1.06986 0.00000 -0.00017 0.00003 -0.00013 1.06973 D12 -3.11234 0.00000 -0.00013 0.00001 -0.00012 -3.11246 D13 3.10166 0.00000 -0.00021 -0.00025 -0.00045 3.10120 D14 -1.08991 0.00000 -0.00018 -0.00027 -0.00045 -1.09036 D15 0.99930 0.00000 -0.00015 -0.00027 -0.00042 0.99888 D16 1.06993 0.00000 -0.00037 0.00004 -0.00033 1.06960 D17 -3.12164 0.00000 -0.00034 0.00001 -0.00033 -3.12197 D18 -1.03243 0.00000 -0.00032 0.00002 -0.00030 -1.03273 D19 -1.07429 0.00000 -0.00006 -0.00019 -0.00025 -1.07454 D20 1.01733 0.00000 -0.00003 -0.00022 -0.00025 1.01709 D21 3.10654 0.00000 -0.00001 -0.00021 -0.00021 3.10633 D22 -0.99918 0.00000 0.00009 0.00006 0.00015 -0.99903 D23 1.09005 0.00000 0.00006 0.00006 0.00012 1.09017 D24 -3.10152 0.00000 0.00012 0.00004 0.00016 -3.10136 D25 1.03256 0.00000 0.00024 -0.00022 0.00002 1.03258 D26 3.12179 0.00000 0.00021 -0.00022 -0.00001 3.12178 D27 -1.06978 0.00000 0.00027 -0.00024 0.00003 -1.06975 D28 -3.10640 0.00000 -0.00006 -0.00002 -0.00008 -3.10649 D29 -1.01716 0.00000 -0.00010 -0.00002 -0.00012 -1.01729 D30 1.07445 0.00000 -0.00003 -0.00005 -0.00008 1.07437 D31 -1.90397 0.00001 0.01058 0.00042 0.01121 -1.89276 D32 1.90439 -0.00002 -0.00960 -0.00153 -0.01133 1.89306 D33 0.66214 -0.00001 -0.02147 -0.00304 -0.02451 0.63763 D34 2.74825 -0.00001 -0.02141 -0.00306 -0.02447 2.72378 D35 -1.42175 -0.00001 -0.02147 -0.00307 -0.02454 -1.44629 D36 3.12401 -0.00002 -0.00060 -0.00144 -0.00204 3.12198 D37 -1.07306 -0.00002 -0.00055 -0.00145 -0.00200 -1.07506 D38 1.04012 -0.00002 -0.00060 -0.00147 -0.00207 1.03806 D39 -2.74954 0.00000 0.02127 0.00299 0.02427 -2.72527 D40 -0.66345 0.00001 0.02132 0.00297 0.02429 -0.63916 D41 1.42049 0.00001 0.02133 0.00298 0.02433 1.44482 D42 1.07283 0.00002 0.00053 0.00144 0.00196 1.07480 D43 -3.12427 0.00002 0.00058 0.00142 0.00199 -3.12228 D44 -1.04032 0.00002 0.00060 0.00144 0.00203 -1.03829 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.034424 0.000006 NO RMS Displacement 0.010262 0.000004 NO Predicted change in Energy=-5.461853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559988 -0.000250 -0.047418 2 8 0 -0.695959 0.000280 -1.178215 3 1 0 0.215659 -0.001156 -0.854354 4 8 0 1.906991 -0.000710 0.025338 5 6 0 2.682460 1.173419 -0.047024 6 1 0 1.999671 2.018795 -0.005121 7 1 0 3.382229 1.227835 0.792307 8 1 0 3.247238 1.210954 -0.983459 9 6 0 2.686617 -1.172152 -0.045689 10 1 0 3.386758 -1.222993 0.793558 11 1 0 2.006900 -2.019927 -0.002516 12 1 0 3.251344 -1.208871 -0.982188 13 6 0 -2.973577 0.001486 -0.605406 14 1 0 -3.129723 -0.881589 -1.224577 15 1 0 -3.707384 0.001347 0.200825 16 1 0 -3.128203 0.886014 -1.222884 17 6 0 -1.308585 1.250920 0.790397 18 1 0 -1.987228 1.296047 1.643267 19 1 0 -0.284190 1.246688 1.168296 20 1 0 -1.453499 2.141642 0.178948 21 6 0 -1.310554 -1.253621 0.787683 22 1 0 -1.457024 -2.142787 0.174351 23 1 0 -0.286091 -1.251929 1.165427 24 1 0 -1.989154 -1.299441 1.640549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423112 0.000000 3 H 1.950403 0.967438 0.000000 4 O 3.467743 2.867733 1.906427 0.000000 5 C 4.401803 3.750942 2.848949 1.408959 0.000000 6 H 4.092616 3.566087 2.825614 2.021860 1.087483 7 H 5.161283 4.692704 3.774795 2.067339 1.094127 8 H 5.045059 4.129464 3.267469 2.069315 1.094210 9 C 4.405339 3.754868 2.851456 1.408949 2.345574 10 H 5.164556 4.696047 3.776819 2.067328 2.635413 11 H 4.099244 3.573367 2.830124 2.021879 3.264325 12 H 5.048116 4.132999 3.269602 2.069311 2.621730 13 C 1.519733 2.348543 3.198939 4.921158 5.803100 14 H 2.150937 2.589025 3.479054 5.263718 6.276238 15 H 2.161697 3.312164 4.062472 5.617118 6.501176 16 H 2.150926 2.588886 3.479124 5.262844 5.935407 17 C 1.526619 2.411399 2.568312 3.534378 4.078691 18 H 2.172864 3.362610 3.574012 4.411827 4.967706 19 H 2.158813 2.688717 2.428596 2.768326 3.206772 20 H 2.156452 2.645976 2.906095 3.988253 4.253783 21 C 1.526614 2.411379 2.567934 3.536037 4.746728 22 H 2.156443 2.646013 2.905630 3.990901 5.308630 23 H 2.158821 2.688619 2.428106 2.770372 4.020528 24 H 2.172858 3.362597 3.573694 4.413112 5.548595 6 7 8 9 10 6 H 0.000000 7 H 1.781285 0.000000 8 H 1.779376 1.780970 0.000000 9 C 3.264304 2.635537 2.621623 0.000000 10 H 3.615396 2.450833 3.016845 1.094129 0.000000 11 H 4.038729 3.615416 3.597122 1.087475 1.781248 12 H 3.597107 3.017202 2.419830 1.094210 1.780958 13 C 5.400284 6.622221 6.348565 5.807625 6.626485 14 H 6.017473 7.136037 6.715841 5.941718 6.830370 15 H 6.056648 7.219192 7.157685 6.505468 7.223378 16 H 5.390847 6.823750 6.388205 6.279647 7.138534 17 C 3.488128 4.690871 4.889140 4.746784 5.307212 18 H 4.374347 5.436897 5.857181 5.548820 5.995606 19 H 2.681245 3.685696 4.135495 4.018736 4.440226 20 H 3.460253 4.959386 4.930953 5.307753 5.926769 21 C 4.721741 5.308471 5.475815 4.083935 4.697415 22 H 5.412920 5.929699 5.892214 4.261491 4.969070 23 H 4.158428 4.443537 4.813307 3.210943 3.691740 24 H 5.443311 5.996531 6.372386 4.972165 5.442762 11 12 13 14 15 11 H 0.000000 12 H 1.779385 0.000000 13 C 5.408765 6.352682 0.000000 14 H 5.401309 6.394051 1.089759 0.000000 15 H 6.064646 7.161567 1.090175 1.773426 0.000000 16 H 6.025203 6.719011 1.089760 1.767604 1.773424 17 C 4.724362 5.475910 2.506303 3.453153 2.768260 18 H 5.445855 6.372619 2.775843 3.777820 2.591490 19 H 4.158205 4.811897 3.453889 4.283977 3.768969 20 H 5.415343 5.891496 2.739730 3.730890 3.108270 21 C 3.495302 4.893400 2.506320 2.738061 2.768419 22 H 3.470611 4.937459 2.739683 2.519036 3.108397 23 H 2.685464 4.138545 3.453908 3.733030 3.769138 24 H 4.380320 5.860868 2.775935 3.111985 2.591751 16 17 18 19 20 16 H 0.000000 17 C 2.738151 0.000000 18 H 3.112037 1.090862 0.000000 19 H 3.733127 1.091883 1.768720 0.000000 20 H 2.519200 1.090071 1.773169 1.773988 0.000000 21 C 3.453153 2.504544 2.773215 2.729439 3.452362 22 H 3.730783 3.452361 3.776825 3.721828 4.284433 23 H 4.283974 2.729541 3.100706 2.498619 3.721869 24 H 3.777949 2.773134 2.595490 3.100435 3.776805 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091887 1.773962 0.000000 24 H 1.090861 1.773170 1.768734 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546201 -0.000247 -0.008785 2 8 0 -0.691686 0.000849 -1.146787 3 1 0 0.222617 -0.000700 -0.830584 4 8 0 1.921266 -0.000593 0.034893 5 6 0 2.696056 1.173602 -0.043420 6 1 0 2.013609 2.018929 0.004603 7 1 0 3.402837 1.227655 0.790038 8 1 0 3.252959 1.211600 -0.984542 9 6 0 2.700314 -1.171969 -0.043219 10 1 0 3.407470 -1.223173 0.790103 11 1 0 2.021015 -2.019793 0.005257 12 1 0 3.257169 -1.208226 -0.984438 13 6 0 -2.964420 0.001690 -0.554897 14 1 0 -3.125720 -0.881101 -1.173150 15 1 0 -3.691440 0.001143 0.257459 16 1 0 -3.124254 0.886501 -1.170642 17 6 0 -1.287829 1.250542 0.827479 18 1 0 -1.959297 1.295241 1.686030 19 1 0 -0.260301 1.246177 1.196770 20 1 0 -1.437900 2.141544 0.217683 21 6 0 -1.289724 -1.253998 0.823608 22 1 0 -1.441298 -2.142882 0.211110 23 1 0 -0.262129 -1.252439 1.192748 24 1 0 -1.961145 -1.300245 1.682114 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1843683 0.8860174 0.8202805 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8291243573 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000189 0.000024 Ang= -0.03 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053593 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0055 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 -0.000010869 0.000001081 0.000045209 2 8 0.000026068 -0.000000312 -0.000022428 3 1 -0.000007642 0.000003711 -0.000003455 4 8 0.000075445 -0.000007561 0.000035270 5 6 -0.000026317 0.000039493 -0.000023604 6 1 -0.000000528 0.000002263 -0.000002802 7 1 -0.000006351 0.000005312 0.000010529 8 1 0.000000994 -0.000006067 0.000003165 9 6 -0.000021825 -0.000036007 -0.000019418 10 1 -0.000006130 -0.000004635 0.000010426 11 1 -0.000000652 -0.000002847 -0.000003508 12 1 0.000000095 0.000005479 0.000002952 13 6 -0.000006947 -0.000000324 -0.000003607 14 1 0.000001412 0.000001004 0.000000567 15 1 -0.000006606 -0.000000708 -0.000000843 16 1 0.000001974 -0.000000551 0.000002058 17 6 -0.000005390 -0.000027968 -0.000022963 18 1 -0.000000399 0.000003942 0.000003681 19 1 -0.000000498 0.000007262 0.000003947 20 1 0.000001037 0.000000299 0.000000886 21 6 -0.000006683 0.000025805 -0.000024891 22 1 0.000000025 -0.000000888 0.000000828 23 1 -0.000000712 -0.000004499 0.000003619 24 1 0.000000499 -0.000003280 0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075445 RMS 0.000016160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079005 RMS 0.000011736 Search for a local minimum. Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.44D-07 DEPred=-5.46D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.29D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00016 0.00230 0.00404 0.00412 0.00501 Eigenvalues --- 0.00686 0.00970 0.01192 0.01344 0.01678 Eigenvalues --- 0.02470 0.04719 0.05637 0.05644 0.05700 Eigenvalues --- 0.05736 0.05750 0.05823 0.06496 0.06567 Eigenvalues --- 0.07631 0.07828 0.07988 0.07990 0.13480 Eigenvalues --- 0.14609 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16020 Eigenvalues --- 0.16031 0.16054 0.16100 0.16223 0.16338 Eigenvalues --- 0.16660 0.17039 0.17655 0.19288 0.29693 Eigenvalues --- 0.30512 0.30847 0.33992 0.34419 0.34437 Eigenvalues --- 0.34450 0.34604 0.34618 0.34630 0.34715 Eigenvalues --- 0.34721 0.34768 0.34810 0.34825 0.34958 Eigenvalues --- 0.35241 0.35385 0.41149 0.41550 0.43508 Eigenvalues --- 0.55476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.52646217D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44856 -0.35774 -0.12609 -0.07780 0.11307 Iteration 1 RMS(Cart)= 0.00307112 RMS(Int)= 0.00004545 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68929 0.00004 0.00000 0.00006 0.00006 2.68935 R2 2.87188 0.00001 -0.00001 0.00005 0.00004 2.87192 R3 2.88489 -0.00002 0.00006 -0.00011 -0.00005 2.88484 R4 2.88488 -0.00002 0.00006 -0.00012 -0.00005 2.88483 R5 1.82819 0.00001 0.00004 -0.00003 0.00001 1.82821 R6 3.60262 0.00001 -0.00069 0.00073 0.00004 3.60267 R7 2.66255 0.00002 0.00000 -0.00002 -0.00002 2.66252 R8 2.66253 0.00002 0.00000 -0.00002 -0.00003 2.66250 R9 2.05504 0.00000 0.00000 0.00000 0.00001 2.05505 R10 2.06760 0.00000 0.00001 0.00002 0.00003 2.06763 R11 2.06776 0.00000 0.00002 -0.00001 0.00000 2.06776 R12 2.06760 0.00000 0.00001 0.00002 0.00003 2.06763 R13 2.05503 0.00000 0.00000 0.00001 0.00001 2.05504 R14 2.06776 0.00000 0.00002 -0.00001 0.00000 2.06776 R15 2.05935 0.00000 0.00000 -0.00001 0.00000 2.05934 R16 2.06013 0.00000 0.00000 0.00002 0.00001 2.06015 R17 2.05935 0.00000 0.00001 -0.00001 -0.00001 2.05934 R18 2.06143 0.00000 0.00000 0.00001 0.00000 2.06143 R19 2.06336 0.00000 -0.00002 0.00001 0.00000 2.06336 R20 2.05994 0.00000 0.00001 -0.00001 0.00000 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06337 0.00000 -0.00001 0.00001 0.00000 2.06337 R23 2.06143 0.00000 0.00000 0.00001 0.00000 2.06143 A1 1.84730 0.00000 -0.00003 0.00008 0.00005 1.84735 A2 1.91324 0.00000 0.00006 -0.00004 0.00002 1.91326 A3 1.91322 0.00000 0.00002 -0.00003 -0.00001 1.91321 A4 1.93236 0.00000 -0.00002 -0.00001 -0.00004 1.93233 A5 1.93239 0.00000 -0.00001 -0.00002 -0.00003 1.93236 A6 1.92384 0.00001 -0.00001 0.00002 0.00001 1.92385 A7 1.88190 0.00002 0.00004 0.00007 0.00012 1.88202 A8 2.05419 -0.00004 0.00110 0.00030 0.00162 2.05581 A9 2.05720 -0.00003 0.00129 0.00043 0.00194 2.05914 A10 1.96678 0.00008 0.00025 0.00025 0.00077 1.96755 A11 1.87576 0.00000 -0.00002 -0.00001 -0.00004 1.87573 A12 1.93270 0.00000 0.00003 0.00000 0.00002 1.93272 A13 1.93545 -0.00001 -0.00001 -0.00003 -0.00004 1.93541 A14 1.91064 0.00000 0.00002 -0.00003 -0.00001 1.91063 A15 1.90750 0.00000 0.00000 0.00003 0.00003 1.90754 A16 1.90148 0.00001 -0.00002 0.00005 0.00004 1.90152 A17 1.93270 0.00000 0.00002 0.00000 0.00002 1.93271 A18 1.87581 0.00000 -0.00003 0.00000 -0.00003 1.87578 A19 1.93545 -0.00001 -0.00001 -0.00004 -0.00004 1.93541 A20 1.91059 0.00000 0.00002 -0.00003 -0.00001 1.91058 A21 1.90146 0.00001 -0.00002 0.00005 0.00004 1.90150 A22 1.90753 0.00000 0.00001 0.00002 0.00002 1.90755 A23 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91872 A24 1.93324 0.00001 -0.00002 0.00006 0.00004 1.93329 A25 1.91872 0.00000 0.00002 -0.00004 -0.00002 1.91870 A26 1.90037 0.00000 0.00000 -0.00001 -0.00001 1.90036 A27 1.89174 0.00000 -0.00001 0.00001 0.00001 1.89175 A28 1.90036 0.00000 0.00001 -0.00001 0.00000 1.90036 A29 1.93963 0.00000 -0.00006 0.00004 -0.00001 1.93961 A30 1.91906 0.00001 0.00001 0.00008 0.00009 1.91915 A31 1.91767 0.00000 -0.00001 -0.00001 -0.00002 1.91765 A32 1.88939 -0.00001 0.00002 -0.00003 -0.00001 1.88938 A33 1.89868 0.00000 0.00001 -0.00002 -0.00001 1.89867 A34 1.89866 -0.00001 0.00003 -0.00006 -0.00003 1.89864 A35 1.91767 0.00000 -0.00002 0.00001 -0.00001 1.91766 A36 1.91907 0.00001 0.00000 0.00004 0.00004 1.91911 A37 1.93963 0.00001 -0.00003 0.00004 0.00001 1.93964 A38 1.89862 0.00000 -0.00001 -0.00003 -0.00003 1.89859 A39 1.89869 0.00000 0.00002 -0.00002 0.00000 1.89870 A40 1.88941 -0.00001 0.00004 -0.00005 -0.00001 1.88940 A41 3.02174 0.00002 -0.00006 0.00042 0.00032 3.02206 A42 3.06952 0.00001 0.00025 0.00001 0.00023 3.06975 D1 -3.14121 0.00000 -0.00031 0.00015 -0.00016 -3.14137 D2 1.05733 0.00000 -0.00029 0.00013 -0.00016 1.05717 D3 -1.05654 0.00000 -0.00033 0.00015 -0.00017 -1.05672 D4 1.04072 0.00000 -0.00009 -0.00009 -0.00018 1.04054 D5 -3.14145 0.00000 -0.00010 -0.00007 -0.00017 3.14156 D6 -1.04045 0.00000 -0.00009 -0.00007 -0.00016 -1.04061 D7 3.11273 0.00000 -0.00005 -0.00009 -0.00014 3.11259 D8 -1.06944 0.00000 -0.00006 -0.00007 -0.00013 -1.06957 D9 1.03156 0.00000 -0.00006 -0.00007 -0.00013 1.03144 D10 -1.03129 0.00000 -0.00009 -0.00009 -0.00018 -1.03146 D11 1.06973 0.00000 -0.00010 -0.00007 -0.00017 1.06956 D12 -3.11246 0.00000 -0.00009 -0.00007 -0.00016 -3.11262 D13 3.10120 0.00000 -0.00022 0.00014 -0.00008 3.10112 D14 -1.09036 0.00000 -0.00022 0.00017 -0.00005 -1.09041 D15 0.99888 0.00000 -0.00019 0.00015 -0.00004 0.99884 D16 1.06960 0.00000 -0.00020 0.00006 -0.00013 1.06946 D17 -3.12197 0.00000 -0.00020 0.00010 -0.00010 -3.12207 D18 -1.03273 0.00000 -0.00017 0.00007 -0.00009 -1.03282 D19 -1.07454 0.00000 -0.00017 0.00009 -0.00008 -1.07461 D20 1.01709 0.00000 -0.00017 0.00013 -0.00004 1.01704 D21 3.10633 0.00000 -0.00013 0.00010 -0.00004 3.10629 D22 -0.99903 0.00000 0.00002 -0.00014 -0.00012 -0.99915 D23 1.09017 0.00000 0.00000 -0.00015 -0.00014 1.09003 D24 -3.10136 0.00000 0.00003 -0.00016 -0.00012 -3.10149 D25 1.03258 0.00000 -0.00001 -0.00007 -0.00008 1.03250 D26 3.12178 0.00000 -0.00003 -0.00007 -0.00011 3.12167 D27 -1.06975 0.00000 0.00000 -0.00008 -0.00009 -1.06984 D28 -3.10649 0.00000 -0.00005 -0.00009 -0.00015 -3.10663 D29 -1.01729 0.00000 -0.00007 -0.00009 -0.00017 -1.01745 D30 1.07437 0.00000 -0.00005 -0.00010 -0.00015 1.07422 D31 -1.89276 0.00001 0.00298 0.00079 0.00362 -1.88914 D32 1.89306 -0.00001 -0.00266 -0.00066 -0.00316 1.88990 D33 0.63763 0.00000 -0.00699 -0.00156 -0.00855 0.62908 D34 2.72378 -0.00001 -0.00696 -0.00161 -0.00857 2.71521 D35 -1.44629 0.00000 -0.00697 -0.00157 -0.00854 -1.45483 D36 3.12198 -0.00001 -0.00176 -0.00004 -0.00179 3.12018 D37 -1.07506 -0.00001 -0.00173 -0.00009 -0.00182 -1.07688 D38 1.03806 -0.00001 -0.00174 -0.00005 -0.00178 1.03627 D39 -2.72527 0.00000 0.00689 0.00155 0.00844 -2.71683 D40 -0.63916 0.00000 0.00692 0.00151 0.00843 -0.63073 D41 1.44482 0.00000 0.00690 0.00151 0.00842 1.45324 D42 1.07480 0.00001 0.00172 0.00008 0.00180 1.07660 D43 -3.12228 0.00001 0.00174 0.00004 0.00179 -3.12049 D44 -1.03829 0.00001 0.00173 0.00004 0.00177 -1.03652 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.011802 0.000006 NO RMS Displacement 0.003071 0.000004 NO Predicted change in Energy=-6.167649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560268 -0.000306 -0.047396 2 8 0 -0.697261 0.000042 -1.179010 3 1 0 0.214699 -0.001392 -0.856092 4 8 0 1.907303 -0.000853 0.021200 5 6 0 2.682385 1.173737 -0.047468 6 1 0 1.998726 2.018653 -0.010655 7 1 0 3.376860 1.229498 0.796180 8 1 0 3.252952 1.210722 -0.980412 9 6 0 2.687067 -1.172409 -0.046049 10 1 0 3.381951 -1.224224 0.797515 11 1 0 2.006862 -2.020038 -0.007901 12 1 0 3.257590 -1.208366 -0.979060 13 6 0 -2.974416 0.001655 -0.604020 14 1 0 -3.131240 -0.881323 -1.223153 15 1 0 -3.707478 0.001492 0.202899 16 1 0 -3.129521 0.886278 -1.221235 17 6 0 -1.307913 1.250819 0.790154 18 1 0 -1.985836 1.296094 1.643590 19 1 0 -0.283206 1.246494 1.167204 20 1 0 -1.453208 2.141538 0.178791 21 6 0 -1.310286 -1.253686 0.787477 22 1 0 -1.457601 -2.142830 0.174317 23 1 0 -0.285436 -1.252275 1.164171 24 1 0 -1.988018 -1.299319 1.641046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423142 0.000000 3 H 1.950512 0.967445 0.000000 4 O 3.468250 2.867797 1.906450 0.000000 5 C 4.402100 3.752327 2.850312 1.408946 0.000000 6 H 4.091941 3.564855 2.824553 2.021825 1.087487 7 H 5.157449 4.691631 3.774170 2.067354 1.094142 8 H 5.050168 4.136348 3.273478 2.069278 1.094212 9 C 4.406096 3.756584 2.853078 1.408935 2.346151 10 H 5.161142 4.695259 3.776404 2.067339 2.636970 11 H 4.099426 3.572744 2.829524 2.021848 3.264674 12 H 5.053629 4.140178 3.275835 2.069272 2.621668 13 C 1.519752 2.348627 3.199063 4.921594 5.803699 14 H 2.150941 2.589016 3.479126 5.264082 6.277240 15 H 2.161750 3.312262 4.062628 5.617721 6.501323 16 H 2.150926 2.589032 3.479238 5.263102 5.936212 17 C 1.526593 2.411420 2.568367 3.534909 4.077993 18 H 2.172831 3.362626 3.574107 4.412568 4.966582 19 H 2.158854 2.688830 2.428757 2.769031 3.205535 20 H 2.156413 2.645957 2.906036 3.988447 4.253347 21 C 1.526587 2.411370 2.568100 3.536899 4.746677 22 H 2.156411 2.646036 2.905870 3.991753 5.309264 23 H 2.158823 2.688568 2.428231 2.771380 4.020145 24 H 2.172842 3.362604 3.573832 4.414005 5.547950 6 7 8 9 10 6 H 0.000000 7 H 1.781292 0.000000 8 H 1.779400 1.781006 0.000000 9 C 3.264650 2.637104 2.621559 0.000000 10 H 3.617002 2.453728 3.017719 1.094144 0.000000 11 H 4.038700 3.617032 3.596710 1.087478 1.781259 12 H 3.596693 3.018093 2.419093 1.094212 1.780994 13 C 5.399306 6.618675 6.354811 5.808799 6.623480 14 H 6.016358 7.133627 6.722610 5.943316 6.828056 15 H 6.056015 7.214419 7.163104 6.506168 7.219139 16 H 5.389499 6.820613 6.395250 6.281079 7.136445 17 C 3.487796 4.684825 4.892648 4.746697 5.302897 18 H 4.374397 5.429646 5.859828 5.548370 5.990075 19 H 2.681566 3.678863 4.137385 4.018158 4.435595 20 H 3.459312 4.954043 4.935394 5.307982 5.923676 21 C 4.721735 5.304302 5.479223 4.084141 4.692341 22 H 5.412795 5.927168 5.896526 4.262458 4.965227 23 H 4.158916 4.439260 4.815162 3.210418 3.685778 24 H 5.443453 5.990879 6.374960 4.971802 5.436336 11 12 13 14 15 11 H 0.000000 12 H 1.779404 0.000000 13 C 5.408857 6.359457 0.000000 14 H 5.401259 6.401850 1.089757 0.000000 15 H 6.065040 7.167493 1.090183 1.773425 0.000000 16 H 6.025054 6.726170 1.089756 1.767603 1.773425 17 C 4.724736 5.479190 2.506265 3.453109 2.768322 18 H 5.446632 6.375275 2.775719 3.777739 2.591455 19 H 4.158788 4.813526 3.453906 4.284006 3.769026 20 H 5.415316 5.895260 2.739702 3.730808 3.108394 21 C 3.496197 4.897775 2.506286 2.738094 2.768345 22 H 3.471424 4.943331 2.739590 2.519005 3.108196 23 H 2.686605 4.141063 3.453904 3.733031 3.769131 24 H 4.381498 5.864267 2.775939 3.112124 2.591703 16 17 18 19 20 16 H 0.000000 17 C 2.738035 0.000000 18 H 3.111782 1.090863 0.000000 19 H 3.733082 1.091883 1.768715 0.000000 20 H 2.519082 1.090071 1.773162 1.773969 0.000000 21 C 3.453112 2.504508 2.773207 2.729467 3.452314 22 H 3.730734 3.452320 3.776771 3.721901 4.284373 23 H 4.283968 2.729620 3.100869 2.498772 3.721912 24 H 3.777898 2.773042 2.595415 3.100334 3.776732 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091887 1.773942 0.000000 24 H 1.090863 1.773175 1.768730 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546387 -0.000280 -0.008711 2 8 0 -0.692573 0.000691 -1.147276 3 1 0 0.221973 -0.000859 -0.831755 4 8 0 1.921626 -0.000677 0.031802 5 6 0 2.696068 1.173989 -0.042540 6 1 0 2.012688 2.018850 0.000239 7 1 0 3.397350 1.229356 0.795484 8 1 0 3.259060 1.211480 -0.980055 9 6 0 2.700877 -1.172157 -0.042358 10 1 0 3.402573 -1.224366 0.795525 11 1 0 2.021046 -2.019842 0.000864 12 1 0 3.263827 -1.207608 -0.979977 13 6 0 -2.964996 0.001889 -0.553863 14 1 0 -3.126786 -0.880781 -1.172156 15 1 0 -3.691500 0.001275 0.258965 16 1 0 -3.125138 0.886819 -1.169349 17 6 0 -1.287319 1.250431 0.827408 18 1 0 -1.958311 1.295234 1.686329 19 1 0 -0.259592 1.245968 1.196145 20 1 0 -1.437604 2.141454 0.217697 21 6 0 -1.289591 -1.254073 0.823470 22 1 0 -1.441822 -2.142912 0.211069 23 1 0 -0.261724 -1.252799 1.191853 24 1 0 -1.960385 -1.300178 1.682477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1841603 0.8858443 0.8200919 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8079840863 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053704 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0055 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 0.000000966 -0.000002085 0.000030920 2 8 0.000006976 0.000003985 -0.000004801 3 1 -0.000007849 0.000001596 -0.000008833 4 8 -0.000027261 -0.000007533 0.000011565 5 6 0.000017095 -0.000027479 -0.000007503 6 1 -0.000001640 -0.000003338 0.000001894 7 1 -0.000000330 0.000003904 0.000001656 8 1 -0.000002068 0.000000599 0.000004753 9 6 0.000021214 0.000031359 -0.000003732 10 1 -0.000000247 -0.000003812 0.000001403 11 1 -0.000001989 0.000003183 0.000002140 12 1 -0.000002318 -0.000001054 0.000004263 13 6 0.000003895 0.000000011 -0.000007616 14 1 0.000000879 0.000000242 -0.000000704 15 1 0.000001338 0.000000022 -0.000002132 16 1 -0.000000222 0.000000519 -0.000001015 17 6 -0.000007193 -0.000012478 -0.000018218 18 1 0.000000245 0.000004261 0.000003482 19 1 0.000001398 0.000002269 0.000001407 20 1 0.000001040 0.000002002 0.000001690 21 6 -0.000005000 0.000011815 -0.000017613 22 1 -0.000000067 -0.000002172 0.000001897 23 1 0.000000730 -0.000002154 0.000002201 24 1 0.000000408 -0.000003662 0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031359 RMS 0.000009115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039712 RMS 0.000005940 Search for a local minimum. Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.11D-07 DEPred=-6.17D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.20D-02 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00018 0.00230 0.00403 0.00412 0.00499 Eigenvalues --- 0.00710 0.00970 0.01162 0.01344 0.01697 Eigenvalues --- 0.02656 0.04729 0.05637 0.05647 0.05700 Eigenvalues --- 0.05738 0.05755 0.05824 0.06555 0.06674 Eigenvalues --- 0.07631 0.07837 0.07989 0.07990 0.13452 Eigenvalues --- 0.14818 0.15893 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16036 0.16045 0.16127 0.16227 0.16356 Eigenvalues --- 0.16621 0.17059 0.18607 0.20106 0.29690 Eigenvalues --- 0.30211 0.30849 0.34073 0.34419 0.34437 Eigenvalues --- 0.34453 0.34604 0.34619 0.34643 0.34724 Eigenvalues --- 0.34739 0.34769 0.34811 0.34828 0.34940 Eigenvalues --- 0.35241 0.35404 0.41548 0.42110 0.47404 Eigenvalues --- 0.58761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.16581994D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77497 0.32796 -0.08786 -0.18080 0.16573 Iteration 1 RMS(Cart)= 0.00189266 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68935 0.00001 0.00005 0.00001 0.00007 2.68942 R2 2.87192 0.00000 -0.00003 0.00003 0.00000 2.87191 R3 2.88484 -0.00001 -0.00002 -0.00002 -0.00004 2.88480 R4 2.88483 -0.00001 -0.00002 -0.00002 -0.00004 2.88479 R5 1.82821 -0.00001 -0.00002 0.00001 -0.00001 1.82819 R6 3.60267 0.00000 0.00092 -0.00025 0.00066 3.60333 R7 2.66252 -0.00001 0.00003 -0.00001 0.00002 2.66255 R8 2.66250 -0.00002 0.00003 -0.00001 0.00002 2.66252 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R10 2.06763 0.00000 -0.00001 0.00001 0.00000 2.06763 R11 2.06776 0.00000 0.00001 -0.00002 -0.00001 2.06775 R12 2.06763 0.00000 -0.00001 0.00001 0.00000 2.06763 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05503 R14 2.06776 0.00000 0.00001 -0.00002 -0.00001 2.06775 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06143 0.00000 0.00001 0.00000 0.00001 2.06144 R19 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 R20 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 R23 2.06143 0.00000 0.00001 0.00000 0.00001 2.06144 A1 1.84735 0.00000 -0.00007 0.00002 -0.00005 1.84730 A2 1.91326 0.00000 -0.00001 -0.00003 -0.00004 1.91322 A3 1.91321 0.00000 -0.00001 -0.00002 -0.00003 1.91318 A4 1.93233 0.00000 0.00002 0.00000 0.00002 1.93235 A5 1.93236 0.00000 0.00002 0.00001 0.00002 1.93238 A6 1.92385 0.00000 0.00006 0.00001 0.00006 1.92392 A7 1.88202 0.00000 -0.00006 0.00002 -0.00005 1.88197 A8 2.05581 0.00001 -0.00135 -0.00026 -0.00148 2.05433 A9 2.05914 0.00002 -0.00143 -0.00016 -0.00146 2.05767 A10 1.96755 -0.00004 -0.00029 0.00001 -0.00013 1.96742 A11 1.87573 -0.00001 -0.00001 -0.00001 -0.00002 1.87571 A12 1.93272 0.00001 0.00001 0.00002 0.00003 1.93275 A13 1.93541 0.00000 0.00001 0.00000 0.00000 1.93541 A14 1.91063 0.00000 -0.00002 -0.00001 -0.00003 1.91060 A15 1.90754 0.00000 -0.00002 0.00001 -0.00001 1.90752 A16 1.90152 0.00000 0.00002 0.00000 0.00002 1.90153 A17 1.93271 0.00001 0.00001 0.00002 0.00003 1.93275 A18 1.87578 -0.00001 -0.00001 -0.00001 -0.00002 1.87576 A19 1.93541 0.00000 0.00001 0.00000 0.00001 1.93542 A20 1.91058 0.00000 -0.00002 -0.00001 -0.00003 1.91056 A21 1.90150 0.00000 0.00002 -0.00001 0.00002 1.90151 A22 1.90755 0.00000 -0.00002 0.00000 -0.00001 1.90754 A23 1.91872 0.00000 0.00001 -0.00001 0.00000 1.91872 A24 1.93329 0.00000 -0.00002 0.00001 -0.00001 1.93328 A25 1.91870 0.00000 0.00001 0.00000 0.00001 1.91871 A26 1.90036 0.00000 0.00000 0.00000 -0.00001 1.90035 A27 1.89175 0.00000 0.00001 0.00000 0.00001 1.89176 A28 1.90036 0.00000 -0.00001 0.00000 -0.00001 1.90035 A29 1.93961 0.00001 0.00003 0.00002 0.00005 1.93966 A30 1.91915 0.00000 0.00000 0.00001 0.00002 1.91916 A31 1.91765 0.00000 0.00001 0.00001 0.00002 1.91766 A32 1.88938 0.00000 -0.00002 -0.00001 -0.00003 1.88935 A33 1.89867 0.00000 -0.00001 -0.00001 -0.00002 1.89865 A34 1.89864 0.00000 -0.00001 -0.00002 -0.00003 1.89861 A35 1.91766 0.00000 0.00001 0.00001 0.00002 1.91768 A36 1.91911 0.00000 0.00001 0.00001 0.00002 1.91913 A37 1.93964 0.00001 0.00002 0.00002 0.00004 1.93967 A38 1.89859 0.00000 0.00000 -0.00001 -0.00002 1.89858 A39 1.89870 0.00000 -0.00002 -0.00001 -0.00003 1.89867 A40 1.88940 0.00000 -0.00002 -0.00002 -0.00004 1.88936 A41 3.02206 -0.00001 0.00016 -0.00011 0.00002 3.02208 A42 3.06975 0.00000 0.00025 -0.00002 0.00023 3.06998 D1 -3.14137 0.00000 -0.00001 0.00009 0.00008 -3.14129 D2 1.05717 0.00000 0.00002 0.00008 0.00010 1.05728 D3 -1.05672 0.00000 -0.00003 0.00010 0.00007 -1.05665 D4 1.04054 0.00000 0.00002 -0.00002 0.00000 1.04054 D5 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14155 D6 -1.04061 0.00000 -0.00001 -0.00002 -0.00002 -1.04064 D7 3.11259 0.00000 -0.00003 -0.00004 -0.00007 3.11252 D8 -1.06957 0.00000 -0.00004 -0.00004 -0.00008 -1.06965 D9 1.03144 0.00000 -0.00005 -0.00003 -0.00009 1.03135 D10 -1.03146 0.00000 0.00006 -0.00002 0.00004 -1.03142 D11 1.06956 0.00000 0.00005 -0.00002 0.00003 1.06959 D12 -3.11262 0.00000 0.00004 -0.00001 0.00002 -3.11259 D13 3.10112 0.00000 0.00001 0.00005 0.00006 3.10118 D14 -1.09041 0.00000 0.00000 0.00006 0.00006 -1.09035 D15 0.99884 0.00000 0.00000 0.00004 0.00004 0.99888 D16 1.06946 0.00000 0.00009 0.00003 0.00013 1.06959 D17 -3.12207 0.00000 0.00008 0.00004 0.00013 -3.12194 D18 -1.03282 0.00000 0.00008 0.00003 0.00011 -1.03271 D19 -1.07461 0.00000 0.00002 0.00002 0.00004 -1.07457 D20 1.01704 0.00000 0.00001 0.00002 0.00004 1.01708 D21 3.10629 0.00000 0.00001 0.00001 0.00002 3.10631 D22 -0.99915 0.00000 0.00001 -0.00007 -0.00006 -0.99921 D23 1.09003 0.00000 0.00002 -0.00007 -0.00005 1.08998 D24 -3.10149 0.00000 0.00001 -0.00007 -0.00007 -3.10155 D25 1.03250 0.00000 -0.00008 -0.00004 -0.00012 1.03238 D26 3.12167 0.00000 -0.00007 -0.00005 -0.00011 3.12156 D27 -1.06984 0.00000 -0.00008 -0.00005 -0.00013 -1.06997 D28 -3.10663 0.00000 -0.00001 -0.00003 -0.00003 -3.10666 D29 -1.01745 0.00000 0.00001 -0.00003 -0.00003 -1.01748 D30 1.07422 0.00000 -0.00001 -0.00003 -0.00004 1.07418 D31 -1.88914 -0.00001 -0.00220 -0.00032 -0.00259 -1.89173 D32 1.88990 0.00001 0.00190 0.00028 0.00225 1.89215 D33 0.62908 0.00000 0.00419 0.00052 0.00471 0.63380 D34 2.71521 0.00000 0.00417 0.00052 0.00469 2.71990 D35 -1.45483 0.00000 0.00421 0.00052 0.00473 -1.45009 D36 3.12018 0.00000 0.00000 -0.00011 -0.00012 3.12007 D37 -1.07688 0.00000 -0.00002 -0.00012 -0.00014 -1.07702 D38 1.03627 0.00000 0.00002 -0.00011 -0.00009 1.03618 D39 -2.71683 0.00000 -0.00414 -0.00056 -0.00470 -2.72153 D40 -0.63073 0.00000 -0.00416 -0.00056 -0.00472 -0.63545 D41 1.45324 -0.00001 -0.00418 -0.00057 -0.00475 1.44849 D42 1.07660 0.00000 0.00002 0.00012 0.00014 1.07674 D43 -3.12049 0.00000 0.00000 0.00011 0.00012 -3.12037 D44 -1.03652 0.00000 -0.00002 0.00011 0.00010 -1.03642 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006272 0.000006 NO RMS Displacement 0.001894 0.000004 NO Predicted change in Energy=-3.137323D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560219 -0.000310 -0.047197 2 8 0 -0.696279 0.000115 -1.178145 3 1 0 0.215398 -0.001437 -0.854451 4 8 0 1.907680 -0.000801 0.024228 5 6 0 2.682586 1.173734 -0.047562 6 1 0 1.999111 2.018690 -0.008400 7 1 0 3.380179 1.229670 0.793496 8 1 0 3.249682 1.210494 -0.982625 9 6 0 2.687257 -1.172332 -0.045820 10 1 0 3.385256 -1.224092 0.795171 11 1 0 2.007228 -2.019980 -0.005094 12 1 0 3.254309 -1.208346 -0.980939 13 6 0 -2.973890 0.001727 -0.605027 14 1 0 -3.130204 -0.881192 -1.224371 15 1 0 -3.707635 0.001495 0.201270 16 1 0 -3.128468 0.886414 -1.222282 17 6 0 -1.308496 1.250755 0.790594 18 1 0 -1.987032 1.296026 1.643550 19 1 0 -0.284068 1.246433 1.168411 20 1 0 -1.453328 2.141516 0.179182 21 6 0 -1.310921 -1.253770 0.787722 22 1 0 -1.457818 -2.142859 0.174383 23 1 0 -0.286353 -1.252463 1.165197 24 1 0 -1.989270 -1.299487 1.640803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423178 0.000000 3 H 1.950506 0.967438 0.000000 4 O 3.468634 2.868153 1.906802 0.000000 5 C 4.402246 3.751310 2.849405 1.408959 0.000000 6 H 4.092273 3.564839 2.824597 2.021823 1.087485 7 H 5.160150 4.692194 3.774545 2.067386 1.094141 8 H 5.047397 4.132052 3.269875 2.069289 1.094208 9 C 4.406210 3.755677 2.852186 1.408947 2.346071 10 H 5.163811 4.695912 3.776789 2.067372 2.636951 11 H 4.099697 3.572924 2.829590 2.021845 3.264616 12 H 5.050832 4.135990 3.272248 2.069284 2.621519 13 C 1.519752 2.348612 3.199028 4.921960 5.803455 14 H 2.150941 2.588982 3.479061 5.264443 6.276633 15 H 2.161744 3.312258 4.062604 5.618106 6.501614 16 H 2.150932 2.589018 3.479227 5.263432 5.935559 17 C 1.526571 2.411398 2.568348 3.535180 4.078870 18 H 2.172851 3.362646 3.574090 4.412793 4.967912 19 H 2.158850 2.688783 2.428707 2.769207 3.207010 20 H 2.156407 2.645951 2.906079 3.988723 4.253681 21 C 1.526565 2.411358 2.568019 3.537266 4.747481 22 H 2.156409 2.646056 2.905829 3.992184 5.309613 23 H 2.158824 2.688539 2.428126 2.771687 4.021420 24 H 2.172853 3.362627 3.573763 4.414308 5.549201 6 7 8 9 10 6 H 0.000000 7 H 1.781274 0.000000 8 H 1.779388 1.781012 0.000000 9 C 3.264593 2.637083 2.621409 0.000000 10 H 3.617010 2.453768 3.017640 1.094142 0.000000 11 H 4.038680 3.617039 3.596557 1.087477 1.781242 12 H 3.596542 3.018010 2.418845 1.094208 1.781000 13 C 5.399523 6.621020 6.351106 5.808589 6.625852 14 H 6.016459 7.135308 6.718373 5.942777 6.829886 15 H 6.056401 7.217774 7.160136 6.506425 7.222457 16 H 5.389585 6.822292 6.390873 6.280538 7.138133 17 C 3.488321 4.688724 4.891105 4.747313 5.306241 18 H 4.374988 5.434515 5.858949 5.549391 5.994349 19 H 2.682196 3.683416 4.137105 4.019149 4.439228 20 H 3.459713 4.956979 4.933042 5.308169 5.926100 21 C 4.722194 5.307912 5.477757 4.084955 4.696277 22 H 5.413156 5.929880 5.894421 4.262870 4.968387 23 H 4.159461 4.443265 4.814856 3.211751 3.690317 24 H 5.444020 5.995461 6.374088 4.973004 5.441167 11 12 13 14 15 11 H 0.000000 12 H 1.779391 0.000000 13 C 5.409136 6.355788 0.000000 14 H 5.401544 6.397522 1.089756 0.000000 15 H 6.065362 7.164496 1.090182 1.773420 0.000000 16 H 6.025284 6.722061 1.089757 1.767609 1.773420 17 C 4.724919 5.477654 2.506265 3.453100 2.768360 18 H 5.446837 6.374282 2.775824 3.777842 2.591613 19 H 4.158919 4.813082 3.453914 4.284004 3.769091 20 H 5.415483 5.893157 2.739669 3.730769 3.108388 21 C 3.496534 4.896075 2.506289 2.738087 2.768367 22 H 3.471867 4.940873 2.739562 2.518966 3.108160 23 H 2.686853 4.140548 3.453916 3.733010 3.769182 24 H 4.381790 5.863186 2.776038 3.112221 2.591831 16 17 18 19 20 16 H 0.000000 17 C 2.738012 0.000000 18 H 3.111856 1.090869 0.000000 19 H 3.733047 1.091888 1.768701 0.000000 20 H 2.519022 1.090072 1.773152 1.773956 0.000000 21 C 3.453111 2.504527 2.773269 2.729536 3.452328 22 H 3.730716 3.452337 3.776830 3.721973 4.284380 23 H 4.283978 2.729689 3.100955 2.498899 3.721982 24 H 3.777987 2.773093 2.595515 3.100416 3.776781 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091892 1.773936 0.000000 24 H 1.090868 1.773162 1.768710 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546462 -0.000278 -0.008725 2 8 0 -0.691847 0.000897 -1.146735 3 1 0 0.222460 -0.000820 -0.830546 4 8 0 1.921907 -0.000664 0.034193 5 6 0 2.696152 1.173948 -0.043224 6 1 0 2.012990 2.018851 0.002089 7 1 0 3.400633 1.229385 0.792108 8 1 0 3.255541 1.211323 -0.982893 9 6 0 2.700927 -1.172117 -0.042999 10 1 0 3.405816 -1.224378 0.792194 11 1 0 2.021288 -2.019821 0.002780 12 1 0 3.260274 -1.207518 -0.982770 13 6 0 -2.964670 0.002049 -0.554915 14 1 0 -3.126036 -0.880486 -1.173510 15 1 0 -3.691763 0.001278 0.257386 16 1 0 -3.124350 0.887118 -1.170321 17 6 0 -1.287909 1.250269 0.827757 18 1 0 -1.959413 1.294973 1.686290 19 1 0 -0.260410 1.245754 1.197139 20 1 0 -1.437796 2.141409 0.218118 21 6 0 -1.290262 -1.254253 0.823327 22 1 0 -1.442162 -2.142962 0.210655 23 1 0 -0.262626 -1.253140 1.192368 24 1 0 -1.961575 -1.300538 1.681925 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840496 0.8857818 0.8200500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8019995688 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000030 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053726 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0055 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 0.000003269 -0.000000670 0.000004057 2 8 0.000002077 0.000001684 0.000001539 3 1 -0.000002215 0.000003920 -0.000000028 4 8 -0.000015980 -0.000008639 0.000006212 5 6 0.000006800 -0.000015699 -0.000002954 6 1 -0.000001532 -0.000001138 0.000000307 7 1 -0.000001332 -0.000000575 0.000000373 8 1 -0.000000102 -0.000000116 0.000003248 9 6 0.000011129 0.000019459 0.000000473 10 1 -0.000001209 0.000000533 0.000000120 11 1 -0.000001179 0.000000815 0.000000704 12 1 -0.000000321 -0.000000167 0.000002967 13 6 0.000000717 -0.000000282 -0.000002619 14 1 0.000001123 0.000000219 -0.000001057 15 1 0.000000664 0.000000081 -0.000001508 16 1 0.000000941 -0.000000105 -0.000000918 17 6 -0.000001765 -0.000002722 -0.000004434 18 1 -0.000000395 0.000000632 -0.000000416 19 1 0.000000646 -0.000000589 -0.000000222 20 1 0.000000121 0.000000269 -0.000000256 21 6 -0.000001461 0.000003037 -0.000004929 22 1 -0.000000131 -0.000000348 -0.000000109 23 1 0.000000423 0.000000714 0.000000000 24 1 -0.000000289 -0.000000316 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019459 RMS 0.000004319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025558 RMS 0.000004055 Search for a local minimum. Step number 18 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.26D-08 DEPred=-3.14D-08 R= 7.21D-01 Trust test= 7.21D-01 RLast= 1.23D-02 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00018 0.00230 0.00402 0.00411 0.00496 Eigenvalues --- 0.00630 0.00793 0.00971 0.01343 0.01682 Eigenvalues --- 0.02338 0.04642 0.05636 0.05646 0.05700 Eigenvalues --- 0.05735 0.05753 0.05824 0.06523 0.06577 Eigenvalues --- 0.07631 0.07828 0.07989 0.07991 0.13090 Eigenvalues --- 0.14743 0.15964 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16025 Eigenvalues --- 0.16042 0.16076 0.16114 0.16230 0.16244 Eigenvalues --- 0.16634 0.16731 0.18020 0.19719 0.29674 Eigenvalues --- 0.29885 0.30843 0.33993 0.34419 0.34437 Eigenvalues --- 0.34473 0.34603 0.34606 0.34620 0.34719 Eigenvalues --- 0.34726 0.34769 0.34811 0.34828 0.34936 Eigenvalues --- 0.35241 0.35424 0.41536 0.41562 0.43429 Eigenvalues --- 0.55119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.57476558D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.56922 -0.70509 0.19134 -0.02613 -0.02934 Iteration 1 RMS(Cart)= 0.00061604 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68942 -0.00001 0.00001 0.00000 0.00001 2.68943 R2 2.87191 0.00000 -0.00001 0.00000 0.00000 2.87191 R3 2.88480 0.00000 0.00000 -0.00002 -0.00002 2.88478 R4 2.88479 0.00000 0.00000 -0.00002 -0.00002 2.88477 R5 1.82819 -0.00001 0.00000 -0.00001 -0.00001 1.82819 R6 3.60333 0.00000 0.00009 -0.00011 -0.00002 3.60332 R7 2.66255 -0.00001 0.00000 -0.00001 0.00000 2.66254 R8 2.66252 -0.00001 0.00000 -0.00001 0.00000 2.66252 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R10 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 R11 2.06775 0.00000 0.00000 0.00000 -0.00001 2.06775 R12 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 R13 2.05503 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06144 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R20 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 A1 1.84730 0.00000 -0.00004 0.00003 0.00000 1.84730 A2 1.91322 0.00000 -0.00001 -0.00001 -0.00002 1.91321 A3 1.91318 0.00000 0.00000 -0.00001 -0.00001 1.91317 A4 1.93235 0.00000 0.00001 0.00000 0.00001 1.93236 A5 1.93238 0.00000 0.00001 0.00000 0.00001 1.93239 A6 1.92392 0.00000 0.00003 -0.00002 0.00001 1.92393 A7 1.88197 -0.00001 -0.00001 -0.00003 -0.00004 1.88193 A8 2.05433 0.00000 -0.00036 -0.00019 -0.00057 2.05376 A9 2.05767 0.00002 -0.00035 -0.00006 -0.00043 2.05724 A10 1.96742 -0.00003 -0.00013 -0.00002 -0.00018 1.96724 A11 1.87571 0.00000 -0.00001 0.00001 0.00000 1.87571 A12 1.93275 0.00000 0.00002 -0.00003 0.00000 1.93275 A13 1.93541 0.00000 0.00001 0.00000 0.00001 1.93542 A14 1.91060 0.00000 -0.00001 0.00001 0.00000 1.91060 A15 1.90752 0.00000 -0.00001 0.00000 -0.00001 1.90752 A16 1.90153 0.00000 0.00000 0.00001 0.00000 1.90154 A17 1.93275 0.00000 0.00002 -0.00003 -0.00001 1.93274 A18 1.87576 0.00000 -0.00001 0.00002 0.00000 1.87577 A19 1.93542 0.00000 0.00001 0.00000 0.00001 1.93543 A20 1.91056 0.00000 -0.00001 0.00001 0.00000 1.91056 A21 1.90151 0.00000 0.00000 0.00001 0.00000 1.90152 A22 1.90754 0.00000 -0.00001 0.00000 -0.00001 1.90753 A23 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A24 1.93328 0.00000 -0.00001 0.00001 0.00000 1.93328 A25 1.91871 0.00000 0.00001 -0.00001 0.00000 1.91871 A26 1.90035 0.00000 0.00000 0.00000 0.00000 1.90036 A27 1.89176 0.00000 0.00000 0.00000 0.00001 1.89176 A28 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A29 1.93966 0.00000 0.00002 0.00000 0.00002 1.93968 A30 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A31 1.91766 0.00000 0.00001 -0.00001 0.00000 1.91767 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.89865 0.00000 -0.00001 0.00000 -0.00001 1.89864 A34 1.89861 0.00000 -0.00001 0.00000 0.00000 1.89860 A35 1.91768 0.00000 0.00001 0.00000 0.00001 1.91769 A36 1.91913 0.00000 0.00000 -0.00001 0.00000 1.91913 A37 1.93967 0.00000 0.00001 0.00000 0.00001 1.93969 A38 1.89858 0.00000 -0.00001 0.00001 0.00000 1.89858 A39 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89866 A40 1.88936 0.00000 -0.00001 0.00000 -0.00001 1.88935 A41 3.02208 -0.00001 -0.00016 -0.00002 -0.00017 3.02191 A42 3.06998 0.00000 0.00005 0.00002 0.00007 3.07005 D1 -3.14129 0.00000 0.00003 0.00006 0.00009 -3.14119 D2 1.05728 0.00000 0.00005 0.00004 0.00009 1.05737 D3 -1.05665 0.00000 0.00002 0.00008 0.00010 -1.05655 D4 1.04054 0.00000 0.00001 -0.00002 -0.00001 1.04053 D5 3.14155 0.00000 0.00001 -0.00001 -0.00001 3.14154 D6 -1.04064 0.00000 0.00000 -0.00001 -0.00001 -1.04065 D7 3.11252 0.00000 -0.00001 -0.00001 -0.00002 3.11250 D8 -1.06965 0.00000 -0.00002 0.00000 -0.00002 -1.06967 D9 1.03135 0.00000 -0.00002 0.00000 -0.00002 1.03133 D10 -1.03142 0.00000 0.00003 -0.00002 0.00000 -1.03141 D11 1.06959 0.00000 0.00002 -0.00002 0.00000 1.06960 D12 -3.11259 0.00000 0.00002 -0.00002 0.00000 -3.11259 D13 3.10118 0.00000 0.00000 0.00002 0.00002 3.10120 D14 -1.09035 0.00000 0.00000 0.00002 0.00002 -1.09033 D15 0.99888 0.00000 -0.00001 0.00002 0.00001 0.99890 D16 1.06959 0.00000 0.00005 -0.00002 0.00003 1.06962 D17 -3.12194 0.00000 0.00004 -0.00002 0.00003 -3.12191 D18 -1.03271 0.00000 0.00003 -0.00001 0.00002 -1.03269 D19 -1.07457 0.00000 0.00001 -0.00001 0.00000 -1.07457 D20 1.01708 0.00000 0.00001 -0.00001 0.00000 1.01708 D21 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D22 -0.99921 0.00000 0.00001 -0.00003 -0.00002 -0.99923 D23 1.08998 0.00000 0.00001 -0.00003 -0.00002 1.08996 D24 -3.10155 0.00000 0.00000 -0.00003 -0.00003 -3.10158 D25 1.03238 0.00000 -0.00004 0.00000 -0.00003 1.03235 D26 3.12156 0.00000 -0.00003 0.00001 -0.00002 3.12154 D27 -1.06997 0.00000 -0.00004 0.00000 -0.00004 -1.07000 D28 -3.10666 0.00000 0.00000 0.00000 -0.00001 -3.10667 D29 -1.01748 0.00000 0.00000 0.00000 0.00000 -1.01748 D30 1.07418 0.00000 -0.00001 0.00000 -0.00001 1.07417 D31 -1.89173 -0.00001 -0.00081 -0.00011 -0.00091 -1.89264 D32 1.89215 0.00001 0.00062 0.00031 0.00092 1.89307 D33 0.63380 0.00000 0.00140 0.00030 0.00170 0.63550 D34 2.71990 0.00000 0.00140 0.00030 0.00170 2.72160 D35 -1.45009 0.00000 0.00141 0.00029 0.00171 -1.44839 D36 3.12007 0.00000 0.00000 -0.00010 -0.00010 3.11997 D37 -1.07702 0.00000 0.00000 -0.00010 -0.00010 -1.07712 D38 1.03618 0.00000 0.00001 -0.00011 -0.00009 1.03609 D39 -2.72153 0.00000 -0.00141 -0.00036 -0.00176 -2.72329 D40 -0.63545 0.00000 -0.00141 -0.00035 -0.00176 -0.63722 D41 1.44849 0.00000 -0.00142 -0.00035 -0.00177 1.44672 D42 1.07674 0.00000 0.00000 0.00010 0.00010 1.07684 D43 -3.12037 0.00000 0.00000 0.00010 0.00010 -3.12027 D44 -1.03642 0.00000 -0.00001 0.00011 0.00009 -1.03633 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002510 0.000006 NO RMS Displacement 0.000616 0.000004 NO Predicted change in Energy=-7.668071D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560132 -0.000300 -0.047172 2 8 0 -0.695932 0.000131 -1.177931 3 1 0 0.215655 -0.001543 -0.853993 4 8 0 1.907592 -0.000869 0.025329 5 6 0 2.682411 1.173655 -0.047543 6 1 0 1.998984 2.018617 -0.007632 7 1 0 3.381033 1.229677 0.792650 8 1 0 3.248353 1.210323 -0.983304 9 6 0 2.687275 -1.172268 -0.045697 10 1 0 3.386311 -1.223920 0.794433 11 1 0 2.007439 -2.020033 -0.004146 12 1 0 3.253179 -1.208185 -0.981511 13 6 0 -2.973674 0.001793 -0.605326 14 1 0 -3.129867 -0.881103 -1.224734 15 1 0 -3.707605 0.001554 0.200803 16 1 0 -3.128084 0.886506 -1.222584 17 6 0 -1.308546 1.250732 0.790690 18 1 0 -1.987245 1.296022 1.643517 19 1 0 -0.284193 1.246370 1.168715 20 1 0 -1.453222 2.141511 0.179268 21 6 0 -1.311050 -1.253783 0.787754 22 1 0 -1.457854 -2.142854 0.174365 23 1 0 -0.286558 -1.252519 1.165438 24 1 0 -1.989564 -1.299511 1.640703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423186 0.000000 3 H 1.950482 0.967435 0.000000 4 O 3.468482 2.868131 1.906793 0.000000 5 C 4.401970 3.750751 2.848918 1.408957 0.000000 6 H 4.092053 3.564612 2.824471 2.021821 1.087486 7 H 5.160742 4.692187 3.774514 2.067378 1.094137 8 H 5.046136 4.130355 3.268425 2.069292 1.094205 9 C 4.406129 3.755338 2.851814 1.408945 2.345929 10 H 5.164576 4.696087 3.776847 2.067362 2.636810 11 H 4.099846 3.573101 2.829670 2.021846 3.264523 12 H 5.049746 4.134500 3.270901 2.069286 2.621304 13 C 1.519751 2.348614 3.199010 4.921839 5.803075 14 H 2.150938 2.588977 3.479021 5.264358 6.276175 15 H 2.161743 3.312262 4.062582 5.617939 6.501369 16 H 2.150928 2.589019 3.479236 5.263341 5.935068 17 C 1.526561 2.411382 2.568338 3.534944 4.078763 18 H 2.172856 3.362646 3.574073 4.412507 4.967931 19 H 2.158840 2.688752 2.428679 2.768909 3.207071 20 H 2.156399 2.645937 2.906107 3.988554 4.253428 21 C 1.526553 2.411345 2.567930 3.537053 4.747410 22 H 2.156404 2.646056 2.905746 3.992060 5.309450 23 H 2.158812 2.688512 2.428015 2.771420 4.021494 24 H 2.172852 3.362626 3.573684 4.414038 5.549241 6 7 8 9 10 6 H 0.000000 7 H 1.781273 0.000000 8 H 1.779382 1.781009 0.000000 9 C 3.264497 2.636943 2.621194 0.000000 10 H 3.616909 2.453604 3.017437 1.094138 0.000000 11 H 4.038660 3.616941 3.596362 1.087478 1.781239 12 H 3.596345 3.017809 2.418514 1.094206 1.780997 13 C 5.399273 6.621506 6.349570 5.808438 6.626546 14 H 6.016213 7.135618 6.716699 5.942562 6.830457 15 H 6.056166 7.218542 7.158812 6.506390 7.223423 16 H 5.389306 6.822576 6.389137 6.280288 7.138600 17 C 3.488083 4.689627 4.890196 4.747321 5.307127 18 H 4.374752 5.435695 5.858244 5.549507 5.995512 19 H 2.681987 3.684506 4.136589 4.019232 4.440160 20 H 3.459446 4.957590 4.931886 5.308056 5.926689 21 C 4.722030 5.308789 5.476918 4.085081 4.697461 22 H 5.413011 5.930520 5.893419 4.262928 4.969392 23 H 4.159341 4.444265 4.814383 3.212004 3.691670 24 H 5.443849 5.996607 6.373419 4.973224 5.442602 11 12 13 14 15 11 H 0.000000 12 H 1.779384 0.000000 13 C 5.409315 6.354468 0.000000 14 H 5.401751 6.396047 1.089755 0.000000 15 H 6.065521 7.163368 1.090183 1.773420 0.000000 16 H 6.025460 6.720593 1.089756 1.767611 1.773419 17 C 4.724978 5.476888 2.506264 3.453094 2.768374 18 H 5.446881 6.373686 2.775854 3.777872 2.591661 19 H 4.158914 4.812620 3.453912 4.283994 3.769108 20 H 5.415557 5.892205 2.739663 3.730757 3.108395 21 C 3.496657 4.895361 2.506285 2.738082 2.768368 22 H 3.472060 4.939988 2.739552 2.518953 3.108146 23 H 2.686899 4.140180 3.453911 3.732999 3.769189 24 H 4.381862 5.862653 2.776061 3.112248 2.591863 16 17 18 19 20 16 H 0.000000 17 C 2.738002 0.000000 18 H 3.111873 1.090870 0.000000 19 H 3.733033 1.091889 1.768697 0.000000 20 H 2.519005 1.090071 1.773149 1.773954 0.000000 21 C 3.453102 2.504518 2.773279 2.729530 3.452316 22 H 3.730705 3.452329 3.776842 3.721969 4.284370 23 H 4.283964 2.729681 3.100960 2.498892 3.721972 24 H 3.778005 2.773094 2.595536 3.100415 3.776783 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091894 1.773938 0.000000 24 H 1.090869 1.773159 1.768704 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546401 -0.000291 -0.008738 2 8 0 -0.691596 0.000947 -1.146615 3 1 0 0.222643 -0.000888 -0.830240 4 8 0 1.921805 -0.000698 0.035038 5 6 0 2.695929 1.173922 -0.043464 6 1 0 2.012809 2.018815 0.002671 7 1 0 3.401483 1.229426 0.790951 8 1 0 3.254099 1.211250 -0.983856 9 6 0 2.700937 -1.172002 -0.043226 10 1 0 3.406911 -1.224172 0.791051 11 1 0 2.021516 -2.019835 0.003389 12 1 0 3.259073 -1.207260 -0.983719 13 6 0 -2.964518 0.002088 -0.555163 14 1 0 -3.125786 -0.880403 -1.173846 15 1 0 -3.691746 0.001267 0.257017 16 1 0 -3.124084 0.887204 -1.170530 17 6 0 -1.287953 1.250196 0.827847 18 1 0 -1.959567 1.294876 1.686297 19 1 0 -0.260503 1.245644 1.197372 20 1 0 -1.437738 2.141374 0.218240 21 6 0 -1.290342 -1.254316 0.823259 22 1 0 -1.442172 -2.142987 0.210513 23 1 0 -0.262757 -1.253241 1.192445 24 1 0 -1.961765 -1.300655 1.681769 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1841257 0.8858420 0.8201114 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8092963130 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053728 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0055 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 0.000001414 -0.000000443 -0.000003068 2 8 -0.000001708 0.000000621 0.000000755 3 1 -0.000000284 0.000005214 0.000001896 4 8 0.000003836 -0.000009287 -0.000000475 5 6 -0.000004803 0.000004123 -0.000000122 6 1 -0.000000093 0.000000304 0.000000477 7 1 -0.000000136 -0.000000326 0.000001424 8 1 0.000000210 -0.000001043 0.000001822 9 6 0.000000155 -0.000000321 0.000003301 10 1 0.000000141 0.000000137 0.000001158 11 1 0.000000169 -0.000000331 0.000001138 12 1 0.000000057 0.000000751 0.000001613 13 6 0.000000703 0.000000076 -0.000001426 14 1 0.000000792 0.000000095 -0.000001359 15 1 0.000000817 0.000000132 -0.000001605 16 1 0.000000505 0.000000156 -0.000001556 17 6 0.000000236 0.000002301 0.000000855 18 1 -0.000000692 -0.000000506 -0.000001662 19 1 -0.000000634 -0.000000812 -0.000000442 20 1 -0.000000038 0.000000414 -0.000000780 21 6 0.000000392 -0.000002111 0.000000766 22 1 0.000000024 -0.000000165 -0.000000572 23 1 -0.000000390 0.000000388 -0.000000431 24 1 -0.000000671 0.000000632 -0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009287 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010075 RMS 0.000001514 Search for a local minimum. Step number 19 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.29D-09 DEPred=-7.67D-09 R= 1.68D-01 Trust test= 1.68D-01 RLast= 4.52D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00015 0.00230 0.00400 0.00413 0.00493 Eigenvalues --- 0.00588 0.00939 0.01080 0.01342 0.01665 Eigenvalues --- 0.02190 0.04634 0.05636 0.05645 0.05701 Eigenvalues --- 0.05737 0.05756 0.05824 0.06536 0.06596 Eigenvalues --- 0.07631 0.07870 0.07990 0.07993 0.10552 Eigenvalues --- 0.14961 0.15857 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16041 0.16080 0.16116 0.16167 0.16325 Eigenvalues --- 0.16641 0.17097 0.19213 0.20423 0.29685 Eigenvalues --- 0.30143 0.30868 0.34046 0.34419 0.34437 Eigenvalues --- 0.34489 0.34604 0.34619 0.34661 0.34723 Eigenvalues --- 0.34737 0.34770 0.34812 0.34831 0.34931 Eigenvalues --- 0.35242 0.35463 0.41548 0.42180 0.43320 Eigenvalues --- 0.55131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.86066082D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11741 -0.02749 -0.06192 -0.04231 0.01431 Iteration 1 RMS(Cart)= 0.00043631 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 0.00000 0.00001 -0.00001 0.00000 2.68943 R2 2.87191 0.00000 0.00000 -0.00001 0.00000 2.87191 R3 2.88478 0.00000 -0.00001 0.00000 0.00000 2.88478 R4 2.88477 0.00000 -0.00001 0.00000 0.00000 2.88476 R5 1.82819 0.00000 0.00000 0.00000 0.00000 1.82818 R6 3.60332 0.00000 0.00008 -0.00012 -0.00004 3.60328 R7 2.66254 0.00000 0.00000 0.00000 0.00000 2.66255 R8 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R10 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R11 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R20 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 A1 1.84730 0.00000 0.00000 -0.00001 -0.00001 1.84729 A2 1.91321 0.00000 -0.00001 0.00000 -0.00001 1.91320 A3 1.91317 0.00000 -0.00001 0.00000 -0.00001 1.91316 A4 1.93236 0.00000 0.00000 0.00000 0.00001 1.93236 A5 1.93239 0.00000 0.00000 0.00000 0.00001 1.93240 A6 1.92393 0.00000 0.00001 0.00000 0.00001 1.92394 A7 1.88193 0.00000 -0.00001 -0.00002 -0.00003 1.88189 A8 2.05376 -0.00001 -0.00025 -0.00017 -0.00043 2.05333 A9 2.05724 0.00001 -0.00023 -0.00003 -0.00026 2.05698 A10 1.96724 0.00000 -0.00002 0.00001 0.00000 1.96724 A11 1.87571 0.00000 0.00000 0.00001 0.00000 1.87571 A12 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A13 1.93542 0.00000 0.00000 -0.00001 -0.00001 1.93541 A14 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 A15 1.90752 0.00000 0.00000 0.00000 0.00000 1.90751 A16 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A17 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A18 1.87577 0.00000 0.00000 0.00001 0.00000 1.87577 A19 1.93543 0.00000 0.00000 -0.00001 -0.00001 1.93542 A20 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A21 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A22 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A23 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A24 1.93328 0.00000 0.00000 -0.00001 -0.00001 1.93327 A25 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 A26 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A27 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A28 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A29 1.93968 0.00000 0.00001 0.00000 0.00000 1.93969 A30 1.91916 0.00000 0.00000 -0.00001 0.00000 1.91916 A31 1.91767 0.00000 0.00000 0.00000 0.00001 1.91767 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.91769 0.00000 0.00000 0.00000 0.00001 1.91770 A36 1.91913 0.00000 0.00000 0.00000 0.00000 1.91912 A37 1.93969 0.00000 0.00001 0.00000 0.00000 1.93969 A38 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A39 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A40 1.88935 0.00000 -0.00001 0.00000 0.00000 1.88934 A41 3.02191 0.00000 0.00002 0.00002 0.00004 3.02195 A42 3.07005 0.00000 0.00004 0.00007 0.00011 3.07016 D1 -3.14119 0.00000 0.00002 0.00003 0.00004 -3.14115 D2 1.05737 0.00000 0.00002 0.00003 0.00005 1.05742 D3 -1.05655 0.00000 0.00002 0.00003 0.00005 -1.05651 D4 1.04053 0.00000 0.00000 0.00001 0.00000 1.04053 D5 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D6 -1.04065 0.00000 -0.00001 0.00000 0.00000 -1.04065 D7 3.11250 0.00000 -0.00001 0.00000 -0.00001 3.11249 D8 -1.06967 0.00000 -0.00001 0.00000 -0.00001 -1.06969 D9 1.03133 0.00000 -0.00001 0.00000 -0.00002 1.03131 D10 -1.03141 0.00000 0.00000 0.00001 0.00001 -1.03141 D11 1.06960 0.00000 0.00000 0.00001 0.00001 1.06960 D12 -3.11259 0.00000 0.00000 0.00001 0.00001 -3.11258 D13 3.10120 0.00000 0.00001 -0.00002 -0.00001 3.10119 D14 -1.09033 0.00000 0.00001 -0.00002 -0.00001 -1.09034 D15 0.99890 0.00000 0.00001 -0.00002 -0.00001 0.99889 D16 1.06962 0.00000 0.00002 -0.00001 0.00000 1.06962 D17 -3.12191 0.00000 0.00002 -0.00001 0.00000 -3.12191 D18 -1.03269 0.00000 0.00001 -0.00001 0.00000 -1.03268 D19 -1.07457 0.00000 0.00001 -0.00002 -0.00001 -1.07459 D20 1.01708 0.00000 0.00001 -0.00002 -0.00002 1.01706 D21 3.10631 0.00000 0.00000 -0.00002 -0.00002 3.10629 D22 -0.99923 0.00000 -0.00001 0.00000 -0.00001 -0.99925 D23 1.08996 0.00000 -0.00001 0.00000 -0.00001 1.08995 D24 -3.10158 0.00000 -0.00002 0.00000 -0.00002 -3.10160 D25 1.03235 0.00000 -0.00002 -0.00001 -0.00002 1.03232 D26 3.12154 0.00000 -0.00002 0.00000 -0.00002 3.12152 D27 -1.07000 0.00000 -0.00002 -0.00001 -0.00002 -1.07003 D28 -3.10667 0.00000 -0.00001 0.00000 0.00000 -3.10667 D29 -1.01748 0.00000 -0.00001 0.00000 0.00000 -1.01748 D30 1.07417 0.00000 -0.00001 0.00000 -0.00001 1.07416 D31 -1.89264 0.00000 -0.00040 -0.00017 -0.00057 -1.89322 D32 1.89307 0.00000 0.00038 0.00013 0.00051 1.89358 D33 0.63550 0.00000 0.00074 0.00023 0.00097 0.63647 D34 2.72160 0.00000 0.00073 0.00024 0.00098 2.72257 D35 -1.44839 0.00000 0.00074 0.00024 0.00098 -1.44741 D36 3.11997 0.00000 -0.00004 -0.00004 -0.00008 3.11989 D37 -1.07712 0.00000 -0.00005 -0.00003 -0.00007 -1.07719 D38 1.03609 0.00000 -0.00004 -0.00003 -0.00007 1.03601 D39 -2.72329 0.00000 -0.00074 -0.00031 -0.00105 -2.72434 D40 -0.63722 0.00000 -0.00074 -0.00030 -0.00104 -0.63826 D41 1.44672 0.00000 -0.00075 -0.00030 -0.00105 1.44567 D42 1.07684 0.00000 0.00005 0.00002 0.00007 1.07691 D43 -3.12027 0.00000 0.00004 0.00003 0.00007 -3.12020 D44 -1.03633 0.00000 0.00004 0.00003 0.00007 -1.03626 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001607 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-1.560585D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560086 -0.000291 -0.047119 2 8 0 -0.695658 0.000160 -1.177704 3 1 0 0.215852 -0.001589 -0.853554 4 8 0 1.907644 -0.000918 0.026006 5 6 0 2.682327 1.173651 -0.047616 6 1 0 1.998879 2.018575 -0.007245 7 1 0 3.381627 1.229809 0.792003 8 1 0 3.247503 1.210251 -0.983841 9 6 0 2.687340 -1.172273 -0.045625 10 1 0 3.387065 -1.223863 0.793934 11 1 0 2.007594 -2.020081 -0.003503 12 1 0 3.252479 -1.208171 -0.981901 13 6 0 -2.973509 0.001856 -0.605568 14 1 0 -3.129592 -0.881013 -1.225040 15 1 0 -3.707604 0.001604 0.200411 16 1 0 -3.127773 0.886597 -1.222824 17 6 0 -1.308632 1.250707 0.790826 18 1 0 -1.987501 1.295999 1.643519 19 1 0 -0.284356 1.246299 1.169061 20 1 0 -1.453153 2.141511 0.179403 21 6 0 -1.311195 -1.253812 0.787803 22 1 0 -1.457906 -2.142860 0.174359 23 1 0 -0.286773 -1.252588 1.165681 24 1 0 -1.989867 -1.299555 1.640625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423186 0.000000 3 H 1.950460 0.967433 0.000000 4 O 3.468501 2.868117 1.906773 0.000000 5 C 4.401842 3.750328 2.848547 1.408959 0.000000 6 H 4.091900 3.564337 2.824267 2.021826 1.087486 7 H 5.161182 4.692124 3.774430 2.067381 1.094136 8 H 5.045372 4.129216 3.267482 2.069285 1.094203 9 C 4.406152 3.755113 2.851579 1.408946 2.345930 10 H 5.165153 4.696192 3.776872 2.067365 2.636842 11 H 4.099975 3.573191 2.829706 2.021851 3.264527 12 H 5.049116 4.133544 3.270079 2.069280 2.621267 13 C 1.519748 2.348606 3.198990 4.921844 5.802835 14 H 2.150934 2.588966 3.478992 5.264355 6.275856 15 H 2.161737 3.312253 4.062556 5.617956 6.501263 16 H 2.150928 2.589013 3.479233 5.263333 5.934709 17 C 1.526558 2.411372 2.568323 3.534961 4.078808 18 H 2.172857 3.362640 3.574055 4.412538 4.968118 19 H 2.158835 2.688742 2.428663 2.768933 3.207302 20 H 2.156401 2.645926 2.906107 3.988545 4.253291 21 C 1.526551 2.411338 2.567876 3.537090 4.747496 22 H 2.156408 2.646060 2.905704 3.992099 5.309430 23 H 2.158810 2.688498 2.427950 2.771463 4.021727 24 H 2.172851 3.362620 3.573632 4.414074 5.549442 6 7 8 9 10 6 H 0.000000 7 H 1.781274 0.000000 8 H 1.779379 1.781009 0.000000 9 C 3.264499 2.636977 2.621154 0.000000 10 H 3.616953 2.453679 3.017428 1.094137 0.000000 11 H 4.038667 3.616985 3.596315 1.087478 1.781238 12 H 3.596298 3.017807 2.418428 1.094204 1.780996 13 C 5.399055 6.621844 6.348567 5.808385 6.627058 14 H 6.015966 7.135825 6.715572 5.942437 6.830858 15 H 6.056008 7.219117 7.157988 6.506445 7.224152 16 H 5.389022 6.822727 6.387958 6.280149 7.138940 17 C 3.488003 4.690306 4.889729 4.747450 5.307832 18 H 4.374741 5.436634 5.857955 5.549748 5.996454 19 H 2.682026 3.685359 4.136461 4.019444 4.440918 20 H 3.459259 4.957981 4.931181 5.308058 5.927150 21 C 4.721992 5.309517 5.476500 4.085283 4.698360 22 H 5.412937 5.931059 5.892848 4.263039 4.970129 23 H 4.159383 4.445120 4.814264 3.212331 3.692711 24 H 5.443855 5.997565 6.373147 4.973521 5.443714 11 12 13 14 15 11 H 0.000000 12 H 1.779382 0.000000 13 C 5.409446 6.353639 0.000000 14 H 5.401880 6.395075 1.089755 0.000000 15 H 6.065664 7.162693 1.090182 1.773420 0.000000 16 H 6.025571 6.719651 1.089756 1.767612 1.773419 17 C 4.725079 5.476530 2.506265 3.453092 2.768378 18 H 5.447003 6.373467 2.775862 3.777881 2.591674 19 H 4.158988 4.812511 3.453910 4.283987 3.769108 20 H 5.415632 5.891687 2.739669 3.730759 3.108407 21 C 3.496812 4.895003 2.506287 2.738080 2.768370 22 H 3.472233 4.939465 2.739552 2.518950 3.108141 23 H 2.687035 4.140096 3.453912 3.732993 3.769194 24 H 4.382010 5.862439 2.776078 3.112264 2.591882 16 17 18 19 20 16 H 0.000000 17 C 2.737998 0.000000 18 H 3.111872 1.090870 0.000000 19 H 3.733031 1.091890 1.768695 0.000000 20 H 2.519008 1.090072 1.773148 1.773954 0.000000 21 C 3.453103 2.504523 2.773297 2.729526 3.452322 22 H 3.730708 3.452335 3.776857 3.721969 4.284377 23 H 4.283964 2.729689 3.100983 2.498891 3.721975 24 H 3.778019 2.773099 2.595557 3.100406 3.776793 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091894 1.773938 0.000000 24 H 1.090869 1.773156 1.768702 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546386 -0.000302 -0.008744 2 8 0 -0.691377 0.001030 -1.146467 3 1 0 0.222794 -0.000885 -0.829900 4 8 0 1.921832 -0.000721 0.035580 5 6 0 2.695796 1.173958 -0.043625 6 1 0 2.012649 2.018801 0.003030 7 1 0 3.402040 1.229563 0.790197 8 1 0 3.253175 1.211275 -0.984485 9 6 0 2.700987 -1.171966 -0.043369 10 1 0 3.407664 -1.224109 0.790313 11 1 0 2.021672 -2.019855 0.003786 12 1 0 3.258333 -1.207147 -0.984331 13 6 0 -2.964398 0.002143 -0.555434 14 1 0 -3.125560 -0.880292 -1.174225 15 1 0 -3.691774 0.001254 0.256613 16 1 0 -3.123843 0.887316 -1.170748 17 6 0 -1.288068 1.250111 0.827987 18 1 0 -1.959835 1.294738 1.686320 19 1 0 -0.260685 1.245507 1.197699 20 1 0 -1.437723 2.141345 0.218428 21 6 0 -1.290483 -1.254406 0.823178 22 1 0 -1.442223 -2.143022 0.210332 23 1 0 -0.262959 -1.253377 1.192537 24 1 0 -1.962047 -1.300814 1.681574 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840899 0.8858579 0.8201268 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8107776980 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000009 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053727 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0055 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 0.000000237 0.000000025 -0.000006952 2 8 -0.000001039 0.000000285 0.000000181 3 1 0.000002205 0.000005364 0.000001501 4 8 0.000001374 -0.000009561 -0.000000436 5 6 -0.000004135 0.000003982 0.000000440 6 1 -0.000000234 -0.000000303 0.000000591 7 1 -0.000000145 -0.000000421 0.000001369 8 1 0.000001184 -0.000000160 0.000001077 9 6 0.000000844 -0.000000241 0.000003811 10 1 0.000000142 0.000000409 0.000001121 11 1 0.000000093 0.000000308 0.000001206 12 1 0.000000877 -0.000000068 0.000000969 13 6 -0.000000652 -0.000000085 -0.000000126 14 1 0.000000571 0.000000095 -0.000001448 15 1 -0.000000136 0.000000101 -0.000001547 16 1 0.000000741 -0.000000034 -0.000001408 17 6 0.000000621 0.000002683 0.000002967 18 1 -0.000000904 -0.000000646 -0.000001453 19 1 -0.000000417 -0.000000661 -0.000000345 20 1 -0.000000191 -0.000000204 -0.000001138 21 6 0.000000377 -0.000002387 0.000002674 22 1 -0.000000057 0.000000297 -0.000001093 23 1 -0.000000372 0.000000519 -0.000000550 24 1 -0.000000985 0.000000703 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009561 RMS 0.000001991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009625 RMS 0.000001421 Search for a local minimum. Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 3.75D-10 DEPred=-1.56D-09 R=-2.40D-01 Trust test=-2.40D-01 RLast= 2.65D-03 DXMaxT set to 1.78D-01 ITU= -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00019 0.00231 0.00371 0.00411 0.00441 Eigenvalues --- 0.00507 0.00915 0.01022 0.01325 0.01678 Eigenvalues --- 0.02261 0.04626 0.05611 0.05642 0.05699 Eigenvalues --- 0.05732 0.05753 0.05820 0.06191 0.06589 Eigenvalues --- 0.07200 0.07634 0.07889 0.07990 0.08050 Eigenvalues --- 0.14800 0.15638 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16045 0.16059 0.16120 0.16261 0.16573 Eigenvalues --- 0.16691 0.17248 0.19430 0.20337 0.29665 Eigenvalues --- 0.29841 0.30966 0.34010 0.34419 0.34437 Eigenvalues --- 0.34560 0.34604 0.34621 0.34675 0.34724 Eigenvalues --- 0.34757 0.34773 0.34817 0.34840 0.34923 Eigenvalues --- 0.35242 0.35482 0.41544 0.43156 0.43449 Eigenvalues --- 0.55694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.87377052D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.55721 -0.25348 -0.33235 0.06804 -0.03943 Iteration 1 RMS(Cart)= 0.00037903 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 0.00000 0.00000 0.00000 0.00000 2.68943 R2 2.87191 0.00000 0.00000 0.00000 0.00000 2.87191 R3 2.88478 0.00000 -0.00001 0.00001 0.00000 2.88477 R4 2.88476 0.00000 -0.00001 0.00001 0.00000 2.88476 R5 1.82818 0.00000 0.00000 0.00000 0.00000 1.82818 R6 3.60328 0.00000 -0.00004 0.00001 -0.00004 3.60324 R7 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R8 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R10 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R11 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06014 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R20 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 A1 1.84729 0.00000 0.00000 0.00000 0.00000 1.84729 A2 1.91320 0.00000 -0.00001 0.00000 -0.00001 1.91319 A3 1.91316 0.00000 -0.00001 0.00000 0.00000 1.91316 A4 1.93236 0.00000 0.00000 0.00000 0.00000 1.93237 A5 1.93240 0.00000 0.00000 0.00000 0.00001 1.93240 A6 1.92394 0.00000 0.00001 0.00000 0.00000 1.92394 A7 1.88189 0.00000 -0.00002 -0.00001 -0.00004 1.88186 A8 2.05333 -0.00001 -0.00030 -0.00016 -0.00046 2.05287 A9 2.05698 0.00001 -0.00016 0.00012 -0.00004 2.05694 A10 1.96724 0.00000 -0.00002 0.00000 -0.00002 1.96722 A11 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A12 1.93275 0.00000 0.00000 0.00001 0.00001 1.93276 A13 1.93541 0.00000 0.00000 0.00000 -0.00001 1.93540 A14 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A15 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A16 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A17 1.93274 0.00000 0.00000 0.00001 0.00001 1.93275 A18 1.87577 0.00000 0.00000 0.00000 0.00000 1.87577 A19 1.93542 0.00000 0.00000 0.00000 0.00000 1.93541 A20 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A21 1.90152 0.00000 0.00000 -0.00001 0.00000 1.90151 A22 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A23 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A24 1.93327 0.00000 0.00000 0.00000 -0.00001 1.93327 A25 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 A26 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A27 1.89176 0.00000 0.00000 0.00000 0.00000 1.89177 A28 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A29 1.93969 0.00000 0.00001 0.00000 0.00000 1.93969 A30 1.91916 0.00000 0.00000 -0.00001 -0.00001 1.91915 A31 1.91767 0.00000 0.00000 0.00000 0.00000 1.91768 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88933 A33 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.91770 0.00000 0.00001 0.00000 0.00001 1.91770 A36 1.91912 0.00000 0.00000 0.00000 0.00000 1.91912 A37 1.93969 0.00000 0.00000 0.00000 0.00000 1.93969 A38 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A39 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A40 1.88934 0.00000 -0.00001 0.00000 0.00000 1.88934 A41 3.02195 0.00000 -0.00002 -0.00009 -0.00011 3.02184 A42 3.07016 0.00000 0.00009 0.00015 0.00024 3.07040 D1 -3.14115 0.00000 0.00004 0.00004 0.00009 -3.14106 D2 1.05742 0.00000 0.00005 0.00004 0.00009 1.05750 D3 -1.05651 0.00000 0.00005 0.00005 0.00009 -1.05642 D4 1.04053 0.00000 -0.00001 0.00000 0.00000 1.04053 D5 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14153 D6 -1.04065 0.00000 -0.00001 0.00000 -0.00001 -1.04065 D7 3.11249 0.00000 -0.00002 0.00001 -0.00001 3.11248 D8 -1.06969 0.00000 -0.00002 0.00001 -0.00001 -1.06970 D9 1.03131 0.00000 -0.00002 0.00001 -0.00001 1.03130 D10 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D11 1.06960 0.00000 0.00000 0.00000 0.00000 1.06960 D12 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11259 D13 3.10119 0.00000 0.00000 -0.00002 -0.00002 3.10117 D14 -1.09034 0.00000 0.00000 -0.00002 -0.00003 -1.09037 D15 0.99889 0.00000 0.00000 -0.00002 -0.00003 0.99886 D16 1.06962 0.00000 0.00000 -0.00002 -0.00002 1.06960 D17 -3.12191 0.00000 0.00000 -0.00002 -0.00002 -3.12194 D18 -1.03268 0.00000 0.00000 -0.00002 -0.00002 -1.03271 D19 -1.07459 0.00000 -0.00001 -0.00002 -0.00003 -1.07462 D20 1.01706 0.00000 -0.00001 -0.00002 -0.00004 1.01703 D21 3.10629 0.00000 -0.00001 -0.00002 -0.00004 3.10626 D22 -0.99925 0.00000 -0.00002 0.00000 -0.00002 -0.99926 D23 1.08995 0.00000 -0.00002 0.00000 -0.00001 1.08993 D24 -3.10160 0.00000 -0.00002 0.00000 -0.00002 -3.10162 D25 1.03232 0.00000 -0.00002 0.00000 -0.00002 1.03230 D26 3.12152 0.00000 -0.00002 0.00000 -0.00002 3.12150 D27 -1.07003 0.00000 -0.00002 0.00000 -0.00002 -1.07005 D28 -3.10667 0.00000 -0.00001 0.00000 -0.00001 -3.10668 D29 -1.01748 0.00000 -0.00001 0.00000 -0.00001 -1.01748 D30 1.07416 0.00000 -0.00001 0.00000 -0.00001 1.07415 D31 -1.89322 0.00000 -0.00038 -0.00002 -0.00040 -1.89361 D32 1.89358 0.00000 0.00038 0.00004 0.00041 1.89399 D33 0.63647 0.00000 0.00059 -0.00004 0.00055 0.63702 D34 2.72257 0.00000 0.00059 -0.00003 0.00056 2.72313 D35 -1.44741 0.00000 0.00059 -0.00003 0.00056 -1.44685 D36 3.11989 0.00000 -0.00014 -0.00003 -0.00018 3.11972 D37 -1.07719 0.00000 -0.00014 -0.00003 -0.00017 -1.07736 D38 1.03601 0.00000 -0.00014 -0.00003 -0.00017 1.03585 D39 -2.72434 0.00000 -0.00065 -0.00010 -0.00075 -2.72509 D40 -0.63826 0.00000 -0.00065 -0.00010 -0.00075 -0.63901 D41 1.44567 0.00000 -0.00065 -0.00010 -0.00075 1.44492 D42 1.07691 0.00000 0.00013 0.00001 0.00015 1.07706 D43 -3.12020 0.00000 0.00014 0.00002 0.00015 -3.12005 D44 -1.03626 0.00000 0.00013 0.00002 0.00015 -1.03611 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001440 0.000006 NO RMS Displacement 0.000379 0.000004 NO Predicted change in Energy=-2.330905D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560041 -0.000292 -0.047091 2 8 0 -0.695473 0.000149 -1.177569 3 1 0 0.215985 -0.001811 -0.853274 4 8 0 1.907642 -0.001071 0.026501 5 6 0 2.682033 1.173648 -0.047784 6 1 0 1.998417 2.018430 -0.007293 7 1 0 3.381733 1.230169 0.791476 8 1 0 3.246741 1.210137 -0.984294 9 6 0 2.687560 -1.172256 -0.045444 10 1 0 3.387722 -1.223642 0.793763 11 1 0 2.008025 -2.020214 -0.002927 12 1 0 3.252235 -1.208087 -0.982001 13 6 0 -2.973393 0.002060 -0.605717 14 1 0 -3.129494 -0.880742 -1.225279 15 1 0 -3.707584 0.001823 0.200173 16 1 0 -3.127481 0.886869 -1.222918 17 6 0 -1.308542 1.250615 0.790976 18 1 0 -1.987522 1.295941 1.643577 19 1 0 -0.284318 1.246040 1.169354 20 1 0 -1.452857 2.141484 0.179596 21 6 0 -1.311388 -1.253904 0.787762 22 1 0 -1.458137 -2.142894 0.174242 23 1 0 -0.287005 -1.252824 1.165751 24 1 0 -1.990154 -1.299628 1.640511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423186 0.000000 3 H 1.950437 0.967433 0.000000 4 O 3.468464 2.868100 1.906754 0.000000 5 C 4.401514 3.749808 2.848142 1.408958 0.000000 6 H 4.091387 3.563713 2.823849 2.021823 1.087487 7 H 5.161236 4.691875 3.774247 2.067385 1.094136 8 H 5.044665 4.128254 3.266721 2.069280 1.094202 9 C 4.406316 3.755150 2.851529 1.408944 2.345911 10 H 5.165654 4.696413 3.776972 2.067367 2.636892 11 H 4.100382 3.573591 2.829921 2.021851 3.264514 12 H 5.048844 4.133096 3.269631 2.069274 2.621173 13 C 1.519747 2.348603 3.198973 4.921810 5.802392 14 H 2.150931 2.588958 3.478956 5.264363 6.275417 15 H 2.161732 3.312248 4.062531 5.617912 6.500913 16 H 2.150928 2.589014 3.479246 5.263265 5.934108 17 C 1.526557 2.411366 2.568329 3.534824 4.078496 18 H 2.172860 3.362638 3.574055 4.412424 4.967938 19 H 2.158831 2.688743 2.428675 2.768770 3.207165 20 H 2.156404 2.645910 2.906125 3.988349 4.252731 21 C 1.526549 2.411333 2.567802 3.537126 4.747479 22 H 2.156413 2.646069 2.905634 3.992205 5.309402 23 H 2.158806 2.688482 2.427859 2.771508 4.021893 24 H 2.172849 3.362617 3.573562 4.414079 5.549483 6 7 8 9 10 6 H 0.000000 7 H 1.781278 0.000000 8 H 1.779377 1.781007 0.000000 9 C 3.264483 2.637035 2.621053 0.000000 10 H 3.617028 2.453820 3.017391 1.094137 0.000000 11 H 4.038658 3.617062 3.596202 1.087478 1.781237 12 H 3.596183 3.017794 2.418231 1.094203 1.780993 13 C 5.398403 6.621784 6.347664 5.808555 6.627569 14 H 6.015327 7.135778 6.714628 5.942652 6.831414 15 H 6.055427 7.219203 7.157208 6.506663 7.224783 16 H 5.388229 6.822427 6.386874 6.280219 7.139267 17 C 3.487513 4.690319 4.889154 4.747498 5.308188 18 H 4.374366 5.436847 5.857524 5.549882 5.996977 19 H 2.681784 3.685508 4.136166 4.019447 4.441203 20 H 3.458520 4.957635 4.930341 5.307972 5.927265 21 C 4.721767 5.309991 5.476150 4.085644 4.699211 22 H 5.412701 5.931515 5.892444 4.263473 4.971034 23 H 4.159362 4.445782 4.814171 3.212713 3.693623 24 H 5.443663 5.998158 6.372880 4.973900 5.444659 11 12 13 14 15 11 H 0.000000 12 H 1.779381 0.000000 13 C 5.409942 6.353305 0.000000 14 H 5.402466 6.394748 1.089754 0.000000 15 H 6.066141 7.162437 1.090181 1.773421 0.000000 16 H 6.026022 6.719201 1.089756 1.767614 1.773419 17 C 4.725275 5.476253 2.506266 3.453091 2.768381 18 H 5.447225 6.373294 2.775859 3.777881 2.591673 19 H 4.159026 4.812305 3.453909 4.283982 3.769103 20 H 5.415786 5.891249 2.739686 3.730769 3.108435 21 C 3.497273 4.894978 2.506290 2.738082 2.768369 22 H 3.472854 4.939470 2.739555 2.518952 3.108134 23 H 2.687352 4.140177 3.453912 3.732990 3.769196 24 H 4.382416 5.862473 2.776092 3.112284 2.591893 16 17 18 19 20 16 H 0.000000 17 C 2.737996 0.000000 18 H 3.111855 1.090870 0.000000 19 H 3.733035 1.091891 1.768695 0.000000 20 H 2.519022 1.090073 1.773147 1.773957 0.000000 21 C 3.453106 2.504523 2.773317 2.729506 3.452323 22 H 3.730714 3.452339 3.776874 3.721958 4.284384 23 H 4.283962 2.729689 3.101013 2.498868 3.721967 24 H 3.778029 2.773093 2.595572 3.100370 3.776799 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091896 1.773940 0.000000 24 H 1.090869 1.773156 1.768701 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546359 -0.000336 -0.008751 2 8 0 -0.691231 0.001164 -1.146385 3 1 0 0.222895 -0.000974 -0.829691 4 8 0 1.921817 -0.000803 0.035973 5 6 0 2.695444 1.174062 -0.043751 6 1 0 2.012103 2.018736 0.003153 7 1 0 3.402099 1.229942 0.789705 8 1 0 3.252333 1.211413 -0.984897 9 6 0 2.701227 -1.171842 -0.043463 10 1 0 3.408355 -1.223870 0.789842 11 1 0 2.022155 -2.019910 0.003984 12 1 0 3.258090 -1.206812 -0.984718 13 6 0 -2.964312 0.002340 -0.555591 14 1 0 -3.125476 -0.879949 -1.174587 15 1 0 -3.691770 0.001335 0.256382 16 1 0 -3.123622 0.887659 -1.170731 17 6 0 -1.288019 1.249882 0.828263 18 1 0 -1.959883 1.294405 1.686525 19 1 0 -0.260681 1.245094 1.198099 20 1 0 -1.437508 2.141256 0.218868 21 6 0 -1.290639 -1.254634 0.822931 22 1 0 -1.442400 -2.143115 0.209894 23 1 0 -0.263145 -1.253767 1.192381 24 1 0 -1.962279 -1.301160 1.681260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840831 0.8858845 0.8201519 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8134777317 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000005 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053729 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0055 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 -0.000002019 0.000000524 -0.000008851 2 8 -0.000000021 -0.000000282 0.000000868 3 1 0.000003840 0.000006143 0.000000090 4 8 0.000001862 -0.000010494 -0.000002726 5 6 -0.000004719 0.000008094 0.000001548 6 1 0.000000230 -0.000000221 0.000001032 7 1 -0.000000155 -0.000000897 0.000001535 8 1 0.000001320 0.000000415 0.000000212 9 6 0.000000764 -0.000004189 0.000005178 10 1 0.000000206 0.000001036 0.000001261 11 1 0.000000576 0.000000293 0.000001698 12 1 0.000000868 -0.000000640 0.000000155 13 6 -0.000000673 -0.000000117 0.000000883 14 1 0.000000163 -0.000000025 -0.000001632 15 1 -0.000000926 0.000000083 -0.000001592 16 1 0.000000786 -0.000000044 -0.000001431 17 6 0.000001503 0.000002946 0.000004285 18 1 -0.000000927 -0.000000783 -0.000001497 19 1 -0.000001076 -0.000000186 -0.000000309 20 1 -0.000000320 -0.000000902 -0.000001184 21 6 0.000000855 -0.000002656 0.000003999 22 1 -0.000000091 0.000000947 -0.000001323 23 1 -0.000000974 0.000000216 -0.000000805 24 1 -0.000001072 0.000000739 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010494 RMS 0.000002593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011676 RMS 0.000001943 Search for a local minimum. Step number 21 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.44D-09 DEPred=-2.33D-09 R= 6.18D-01 Trust test= 6.18D-01 RLast= 1.85D-03 DXMaxT set to 1.78D-01 ITU= 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 ITU= 0 Eigenvalues --- 0.00012 0.00218 0.00269 0.00410 0.00422 Eigenvalues --- 0.00502 0.00945 0.01208 0.01345 0.01677 Eigenvalues --- 0.02263 0.03629 0.04888 0.05641 0.05673 Eigenvalues --- 0.05706 0.05746 0.05753 0.05836 0.06579 Eigenvalues --- 0.06791 0.07632 0.07898 0.07990 0.08047 Eigenvalues --- 0.14921 0.15543 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16050 0.16064 0.16120 0.16237 0.16583 Eigenvalues --- 0.16688 0.17214 0.20051 0.22771 0.29645 Eigenvalues --- 0.30008 0.31031 0.34066 0.34420 0.34437 Eigenvalues --- 0.34558 0.34604 0.34620 0.34694 0.34739 Eigenvalues --- 0.34769 0.34787 0.34821 0.34838 0.35135 Eigenvalues --- 0.35243 0.35449 0.41548 0.43523 0.50117 Eigenvalues --- 0.57587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.17854721D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.37108 -0.95943 -0.21420 -0.16967 -0.02778 Iteration 1 RMS(Cart)= 0.00120122 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 0.00000 0.00001 0.00000 0.00000 2.68943 R2 2.87191 0.00000 -0.00001 0.00000 -0.00001 2.87190 R3 2.88477 0.00000 -0.00001 0.00001 0.00000 2.88478 R4 2.88476 0.00000 -0.00001 0.00001 0.00000 2.88475 R5 1.82818 0.00000 0.00000 0.00000 0.00000 1.82818 R6 3.60324 0.00000 -0.00005 0.00001 -0.00004 3.60320 R7 2.66255 0.00000 0.00000 0.00000 0.00000 2.66254 R8 2.66252 0.00000 -0.00001 -0.00001 -0.00001 2.66251 R9 2.05505 0.00000 0.00000 0.00000 0.00001 2.05506 R10 2.06762 0.00000 0.00000 0.00000 0.00000 2.06761 R11 2.06774 0.00000 -0.00001 0.00000 -0.00001 2.06774 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06774 0.00000 -0.00001 0.00000 0.00000 2.06774 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R20 2.05994 0.00000 0.00000 0.00000 0.00001 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06338 0.00000 0.00000 0.00000 0.00001 2.06339 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 A1 1.84729 0.00000 -0.00001 -0.00001 -0.00001 1.84727 A2 1.91319 0.00000 -0.00002 0.00000 -0.00001 1.91318 A3 1.91316 0.00000 -0.00001 0.00000 -0.00001 1.91315 A4 1.93237 0.00000 0.00001 0.00000 0.00001 1.93238 A5 1.93240 0.00000 0.00001 0.00000 0.00002 1.93242 A6 1.92394 0.00000 0.00001 0.00000 0.00001 1.92395 A7 1.88186 0.00001 -0.00007 -0.00002 -0.00009 1.88176 A8 2.05287 -0.00001 -0.00096 -0.00045 -0.00141 2.05146 A9 2.05694 0.00001 -0.00028 0.00038 0.00010 2.05704 A10 1.96722 0.00001 -0.00007 0.00000 -0.00007 1.96715 A11 1.87571 0.00000 0.00000 -0.00001 -0.00001 1.87570 A12 1.93276 0.00000 0.00001 0.00001 0.00002 1.93278 A13 1.93540 0.00000 -0.00001 0.00000 -0.00001 1.93539 A14 1.91061 0.00000 0.00001 0.00001 0.00001 1.91063 A15 1.90751 0.00000 -0.00001 0.00000 -0.00001 1.90750 A16 1.90154 0.00000 0.00000 -0.00001 -0.00001 1.90153 A17 1.93275 0.00000 0.00001 0.00001 0.00002 1.93277 A18 1.87577 0.00000 0.00001 0.00001 0.00001 1.87579 A19 1.93541 0.00000 -0.00001 0.00000 -0.00001 1.93541 A20 1.91056 0.00000 0.00000 -0.00001 -0.00001 1.91055 A21 1.90151 0.00000 0.00000 -0.00001 -0.00001 1.90150 A22 1.90753 0.00000 0.00000 0.00000 0.00000 1.90752 A23 1.91872 0.00000 -0.00001 0.00000 -0.00001 1.91871 A24 1.93327 0.00000 -0.00001 -0.00001 -0.00002 1.93325 A25 1.91871 0.00000 0.00000 0.00000 0.00000 1.91872 A26 1.90036 0.00000 0.00000 0.00000 0.00001 1.90037 A27 1.89177 0.00000 0.00001 0.00000 0.00001 1.89177 A28 1.90035 0.00000 0.00000 0.00000 0.00000 1.90036 A29 1.93969 0.00000 0.00001 0.00000 0.00001 1.93970 A30 1.91915 0.00000 -0.00001 -0.00001 -0.00002 1.91913 A31 1.91768 0.00000 0.00001 0.00000 0.00001 1.91768 A32 1.88933 0.00000 -0.00001 0.00000 0.00000 1.88933 A33 1.89864 0.00000 -0.00001 0.00000 0.00000 1.89863 A34 1.89860 0.00000 0.00000 0.00001 0.00001 1.89861 A35 1.91770 0.00000 0.00002 0.00001 0.00002 1.91773 A36 1.91912 0.00000 -0.00001 -0.00001 -0.00001 1.91911 A37 1.93969 0.00000 0.00000 -0.00001 0.00000 1.93968 A38 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A39 1.89866 0.00000 -0.00001 0.00000 0.00000 1.89866 A40 1.88934 0.00000 -0.00001 0.00000 -0.00001 1.88933 A41 3.02184 0.00000 -0.00016 -0.00021 -0.00037 3.02147 A42 3.07040 0.00000 0.00040 0.00044 0.00084 3.07124 D1 -3.14106 0.00000 0.00016 0.00014 0.00030 -3.14076 D2 1.05750 0.00000 0.00016 0.00014 0.00030 1.05780 D3 -1.05642 0.00000 0.00017 0.00014 0.00031 -1.05611 D4 1.04053 0.00000 -0.00001 0.00000 -0.00001 1.04052 D5 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D6 -1.04065 0.00000 -0.00001 0.00000 -0.00002 -1.04067 D7 3.11248 0.00000 -0.00003 0.00000 -0.00003 3.11245 D8 -1.06970 0.00000 -0.00003 0.00000 -0.00003 -1.06973 D9 1.03130 0.00000 -0.00003 0.00000 -0.00003 1.03126 D10 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03140 D11 1.06960 0.00000 0.00000 0.00000 0.00000 1.06960 D12 -3.11259 0.00000 0.00000 -0.00001 -0.00001 -3.11259 D13 3.10117 0.00000 -0.00003 -0.00006 -0.00009 3.10108 D14 -1.09037 0.00000 -0.00004 -0.00006 -0.00010 -1.09047 D15 0.99886 0.00000 -0.00004 -0.00006 -0.00010 0.99876 D16 1.06960 0.00000 -0.00002 -0.00005 -0.00007 1.06953 D17 -3.12194 0.00000 -0.00002 -0.00006 -0.00008 -3.12202 D18 -1.03271 0.00000 -0.00002 -0.00005 -0.00008 -1.03279 D19 -1.07462 0.00000 -0.00005 -0.00006 -0.00011 -1.07472 D20 1.01703 0.00000 -0.00006 -0.00006 -0.00011 1.01691 D21 3.10626 0.00000 -0.00006 -0.00006 -0.00011 3.10615 D22 -0.99926 0.00000 -0.00004 -0.00002 -0.00006 -0.99932 D23 1.08993 0.00000 -0.00003 -0.00002 -0.00005 1.08989 D24 -3.10162 0.00000 -0.00004 -0.00002 -0.00007 -3.10169 D25 1.03230 0.00000 -0.00005 -0.00002 -0.00007 1.03224 D26 3.12150 0.00000 -0.00004 -0.00002 -0.00006 3.12144 D27 -1.07005 0.00000 -0.00005 -0.00003 -0.00008 -1.07013 D28 -3.10668 0.00000 -0.00002 -0.00002 -0.00004 -3.10672 D29 -1.01748 0.00000 -0.00001 -0.00002 -0.00003 -1.01752 D30 1.07415 0.00000 -0.00002 -0.00003 -0.00005 1.07410 D31 -1.89361 0.00000 -0.00103 -0.00005 -0.00108 -1.89469 D32 1.89399 0.00000 0.00102 0.00007 0.00109 1.89508 D33 0.63702 0.00000 0.00162 -0.00024 0.00138 0.63839 D34 2.72313 0.00000 0.00163 -0.00023 0.00140 2.72453 D35 -1.44685 0.00000 0.00163 -0.00023 0.00140 -1.44545 D36 3.11972 0.00000 -0.00030 -0.00017 -0.00047 3.11925 D37 -1.07736 0.00000 -0.00028 -0.00016 -0.00045 -1.07780 D38 1.03585 0.00000 -0.00028 -0.00017 -0.00045 1.03540 D39 -2.72509 0.00000 -0.00194 -0.00015 -0.00209 -2.72718 D40 -0.63901 0.00000 -0.00193 -0.00015 -0.00208 -0.64109 D41 1.44492 0.00000 -0.00194 -0.00014 -0.00208 1.44284 D42 1.07706 0.00000 0.00026 0.00012 0.00038 1.07743 D43 -3.12005 0.00000 0.00026 0.00012 0.00039 -3.11966 D44 -1.03611 0.00000 0.00026 0.00013 0.00039 -1.03573 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004193 0.000006 NO RMS Displacement 0.001201 0.000004 NO Predicted change in Energy=-7.474409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559941 -0.000296 -0.047008 2 8 0 -0.694995 0.000115 -1.177198 3 1 0 0.216323 -0.002578 -0.852515 4 8 0 1.907666 -0.001595 0.027822 5 6 0 2.681075 1.173645 -0.048413 6 1 0 1.996864 2.017940 -0.007722 7 1 0 3.381838 1.231383 0.789876 8 1 0 3.244523 1.209800 -0.985692 9 6 0 2.688395 -1.172191 -0.044797 10 1 0 3.389752 -1.222770 0.793459 11 1 0 2.009589 -2.020672 -0.001075 12 1 0 3.251818 -1.207885 -0.982110 13 6 0 -2.973095 0.002785 -0.606123 14 1 0 -3.129328 -0.879775 -1.225994 15 1 0 -3.707551 0.002606 0.199523 16 1 0 -3.126620 0.887838 -1.223116 17 6 0 -1.308205 1.250281 0.791481 18 1 0 -1.987502 1.295710 1.643826 19 1 0 -0.284133 1.245119 1.170268 20 1 0 -1.451858 2.141380 0.180275 21 6 0 -1.312055 -1.254240 0.787570 22 1 0 -1.459001 -2.143014 0.173784 23 1 0 -0.287777 -1.253681 1.165851 24 1 0 -1.991077 -1.299903 1.640118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423187 0.000000 3 H 1.950374 0.967433 0.000000 4 O 3.468414 2.868086 1.906734 0.000000 5 C 4.400495 3.748223 2.846943 1.408958 0.000000 6 H 4.089705 3.561656 2.822498 2.021817 1.087490 7 H 5.161258 4.691051 3.773671 2.067400 1.094135 8 H 5.042651 4.125507 3.264597 2.069269 1.094199 9 C 4.407006 3.755523 2.851585 1.408938 2.345850 10 H 5.167232 4.697243 3.777400 2.067377 2.637001 11 H 4.101899 3.575139 2.830804 2.021854 3.264475 12 H 5.048338 4.132149 3.268607 2.069262 2.620920 13 C 1.519744 2.348590 3.198925 4.921761 5.800999 14 H 2.150922 2.588932 3.478842 5.264462 6.274075 15 H 2.161715 3.312229 4.062461 5.617842 6.499796 16 H 2.150928 2.589008 3.479289 5.263076 5.932195 17 C 1.526558 2.411356 2.568378 3.534430 4.077457 18 H 2.172868 3.362635 3.574089 4.412119 4.967311 19 H 2.158820 2.688761 2.428756 2.768296 3.206673 20 H 2.156412 2.645863 2.906207 3.987729 4.250876 21 C 1.526546 2.411324 2.567581 3.537363 4.747482 22 H 2.156428 2.646103 2.905420 3.992672 5.309410 23 H 2.158796 2.688439 2.427585 2.771786 4.022490 24 H 2.172844 3.362610 3.573357 4.414215 5.549647 6 7 8 9 10 6 H 0.000000 7 H 1.781289 0.000000 8 H 1.779373 1.781000 0.000000 9 C 3.264433 2.637178 2.620771 0.000000 10 H 3.617213 2.454168 3.017261 1.094136 0.000000 11 H 4.038638 3.617255 3.595897 1.087478 1.781230 12 H 3.595871 3.017759 2.417699 1.094201 1.780981 13 C 5.396242 6.621438 6.345055 5.809313 6.629225 14 H 6.013217 7.135545 6.711932 5.943620 6.833318 15 H 6.053501 7.219269 7.154954 6.507530 7.226756 16 H 5.385573 6.821304 6.383689 6.280649 7.140332 17 C 3.485902 4.690082 4.887465 4.747688 5.309123 18 H 4.373145 5.437203 5.856263 5.550314 5.998393 19 H 2.681019 3.685680 4.135314 4.019414 4.441834 20 H 3.456048 4.956241 4.927810 5.307740 5.927452 21 C 4.721080 5.311399 5.475249 4.086951 4.701916 22 H 5.411977 5.932946 5.891424 4.265110 4.974057 23 H 4.159370 4.447805 4.814043 3.214017 3.696464 24 H 5.443081 5.999878 6.372204 4.975209 5.447577 11 12 13 14 15 11 H 0.000000 12 H 1.779378 0.000000 13 C 5.411801 6.352686 0.000000 14 H 5.404677 6.394228 1.089754 0.000000 15 H 6.067913 7.162008 1.090179 1.773425 0.000000 16 H 6.027724 6.718229 1.089756 1.767618 1.773420 17 C 4.725996 5.475584 2.506272 3.453091 2.768387 18 H 5.448010 6.372911 2.775845 3.777879 2.591659 19 H 4.159158 4.811747 3.453907 4.283968 3.769081 20 H 5.416380 5.890101 2.739739 3.730801 3.108516 21 C 3.498956 4.895187 2.506301 2.738091 2.768367 22 H 3.475148 4.939875 2.739561 2.518957 3.108106 23 H 2.688471 4.140599 3.453915 3.732980 3.769204 24 H 4.383874 5.862806 2.776140 3.112349 2.591934 16 17 18 19 20 16 H 0.000000 17 C 2.737991 0.000000 18 H 3.111800 1.090871 0.000000 19 H 3.733051 1.091893 1.768694 0.000000 20 H 2.519067 1.090076 1.773147 1.773965 0.000000 21 C 3.453115 2.504527 2.773382 2.729446 3.452330 22 H 3.730730 3.452354 3.776925 3.721927 4.284405 23 H 4.283958 2.729698 3.101115 2.498806 3.721946 24 H 3.778065 2.773074 2.595618 3.100250 3.776814 21 22 23 24 21 C 0.000000 22 H 1.090067 0.000000 23 H 1.091899 1.773944 0.000000 24 H 1.090868 1.773155 1.768699 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546308 -0.000455 -0.008769 2 8 0 -0.690854 0.001663 -1.146159 3 1 0 0.223150 -0.001265 -0.829120 4 8 0 1.921804 -0.001088 0.037026 5 6 0 2.694301 1.174424 -0.044103 6 1 0 2.010278 2.018513 0.003448 7 1 0 3.402046 1.231193 0.788367 8 1 0 3.249874 1.211961 -0.986017 9 6 0 2.702143 -1.171412 -0.043699 10 1 0 3.410504 -1.222961 0.788588 11 1 0 2.023905 -2.020101 0.004565 12 1 0 3.257707 -1.205725 -0.985743 13 6 0 -2.964094 0.003063 -0.556028 14 1 0 -3.125326 -0.878700 -1.175755 15 1 0 -3.691779 0.001640 0.255737 16 1 0 -3.122965 0.888909 -1.170525 17 6 0 -1.287823 1.249052 0.829262 18 1 0 -1.959969 1.293187 1.687324 19 1 0 -0.260615 1.243608 1.199455 20 1 0 -1.436776 2.140937 0.220478 21 6 0 -1.291180 -1.255463 0.822020 22 1 0 -1.443073 -2.143446 0.208293 23 1 0 -0.263771 -1.255184 1.191712 24 1 0 -1.963031 -1.302419 1.680161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840625 0.8859356 0.8202030 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8188288147 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000013 -0.000043 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053733 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0055 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 -0.000008443 0.000002034 -0.000014270 2 8 0.000004911 -0.000001873 0.000004800 3 1 0.000007591 0.000008605 -0.000004309 4 8 0.000006116 -0.000013546 -0.000009137 5 6 -0.000007399 0.000020262 0.000004281 6 1 0.000001542 -0.000000275 0.000002151 7 1 -0.000000860 -0.000002434 0.000001834 8 1 0.000001081 0.000001570 -0.000001755 9 6 0.000000045 -0.000015387 0.000009080 10 1 -0.000000082 0.000003047 0.000001727 11 1 0.000001737 0.000000077 0.000002990 12 1 0.000000342 -0.000001830 -0.000002075 13 6 -0.000001078 -0.000000335 0.000004140 14 1 -0.000000902 -0.000000052 -0.000001887 15 1 -0.000003594 0.000000012 -0.000001836 16 1 0.000001015 -0.000000241 -0.000001247 17 6 0.000003943 0.000002411 0.000006631 18 1 -0.000000999 -0.000001201 -0.000001587 19 1 -0.000002570 0.000001336 -0.000000143 20 1 -0.000000627 -0.000002950 -0.000001201 21 6 0.000001868 -0.000002324 0.000006378 22 1 -0.000000112 0.000002918 -0.000001814 23 1 -0.000002325 -0.000000699 -0.000001425 24 1 -0.000001201 0.000000876 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020262 RMS 0.000005065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020428 RMS 0.000004372 Search for a local minimum. Step number 22 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.37D-09 DEPred=-7.47D-09 R= 5.85D-01 Trust test= 5.85D-01 RLast= 5.05D-03 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 ITU= -1 0 Eigenvalues --- 0.00009 0.00110 0.00241 0.00407 0.00418 Eigenvalues --- 0.00500 0.00851 0.01082 0.01360 0.01781 Eigenvalues --- 0.02387 0.03062 0.04801 0.05641 0.05673 Eigenvalues --- 0.05706 0.05743 0.05755 0.05834 0.06578 Eigenvalues --- 0.06927 0.07632 0.07908 0.07990 0.08051 Eigenvalues --- 0.14906 0.15629 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16047 0.16066 0.16127 0.16244 0.16515 Eigenvalues --- 0.16715 0.17166 0.20032 0.25897 0.29679 Eigenvalues --- 0.30608 0.31732 0.34100 0.34420 0.34438 Eigenvalues --- 0.34572 0.34604 0.34620 0.34704 0.34746 Eigenvalues --- 0.34771 0.34796 0.34825 0.34835 0.35242 Eigenvalues --- 0.35413 0.35792 0.41549 0.43513 0.54036 Eigenvalues --- 0.62521 Eigenvalue 1 is 9.42D-05 Eigenvector: D39 D40 D41 D35 D34 1 0.41360 0.41309 0.41294 -0.33519 -0.33468 D33 A8 D32 D31 A42 1 -0.33259 0.21126 -0.20895 0.19872 -0.11132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.44811273D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.20918 2.41372 0.00000 -0.40455 -0.79999 Iteration 1 RMS(Cart)= 0.00064579 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 0.00001 0.00001 -0.00001 0.00000 2.68944 R2 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R3 2.88478 0.00000 -0.00003 0.00004 0.00001 2.88479 R4 2.88475 0.00000 -0.00002 0.00003 0.00001 2.88477 R5 1.82818 0.00001 -0.00001 0.00001 0.00000 1.82818 R6 3.60320 0.00000 -0.00006 0.00026 0.00020 3.60341 R7 2.66254 0.00001 0.00000 -0.00001 -0.00001 2.66254 R8 2.66251 0.00001 0.00001 -0.00002 -0.00002 2.66249 R9 2.05506 0.00000 0.00000 0.00001 0.00001 2.05506 R10 2.06761 0.00000 -0.00001 0.00001 0.00000 2.06762 R11 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R12 2.06762 0.00000 -0.00001 0.00001 0.00000 2.06762 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06774 0.00000 0.00000 0.00001 0.00000 2.06774 R15 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R16 2.06014 0.00000 0.00000 -0.00001 0.00000 2.06014 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R20 2.05994 0.00000 0.00000 0.00001 0.00001 2.05995 R21 2.05993 0.00000 0.00000 0.00001 0.00000 2.05993 R22 2.06339 0.00000 0.00000 0.00001 0.00001 2.06339 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 A1 1.84727 0.00000 0.00000 -0.00003 -0.00003 1.84724 A2 1.91318 0.00000 -0.00002 0.00002 0.00000 1.91318 A3 1.91315 0.00000 -0.00001 0.00002 0.00001 1.91316 A4 1.93238 0.00000 0.00001 0.00000 0.00000 1.93238 A5 1.93242 0.00000 0.00000 0.00001 0.00001 1.93243 A6 1.92395 0.00000 0.00002 -0.00001 0.00000 1.92395 A7 1.88176 0.00002 0.00000 -0.00008 -0.00008 1.88169 A8 2.05146 -0.00002 0.00018 -0.00082 -0.00064 2.05081 A9 2.05704 0.00001 -0.00082 0.00119 0.00037 2.05740 A10 1.96715 0.00002 -0.00008 -0.00002 -0.00010 1.96704 A11 1.87570 0.00000 0.00001 -0.00002 -0.00001 1.87569 A12 1.93278 0.00000 -0.00002 0.00006 0.00004 1.93282 A13 1.93539 0.00000 0.00000 0.00000 0.00000 1.93540 A14 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A15 1.90750 0.00000 0.00000 -0.00001 -0.00001 1.90749 A16 1.90153 0.00000 0.00001 -0.00004 -0.00002 1.90151 A17 1.93277 0.00000 -0.00002 0.00006 0.00004 1.93281 A18 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A19 1.93541 0.00000 0.00000 0.00001 0.00001 1.93541 A20 1.91055 0.00000 0.00001 -0.00002 -0.00001 1.91053 A21 1.90150 0.00000 0.00002 -0.00005 -0.00003 1.90147 A22 1.90752 0.00000 -0.00001 0.00000 -0.00001 1.90752 A23 1.91871 0.00000 0.00000 -0.00001 -0.00001 1.91870 A24 1.93325 0.00000 0.00001 -0.00003 -0.00002 1.93323 A25 1.91872 0.00000 0.00000 0.00001 0.00001 1.91872 A26 1.90037 0.00000 -0.00001 0.00002 0.00001 1.90038 A27 1.89177 0.00000 0.00000 0.00000 0.00001 1.89178 A28 1.90036 0.00000 0.00000 0.00001 0.00001 1.90036 A29 1.93970 0.00000 0.00001 0.00000 0.00001 1.93971 A30 1.91913 0.00000 0.00001 -0.00003 -0.00002 1.91911 A31 1.91768 0.00000 0.00000 0.00001 0.00001 1.91769 A32 1.88933 0.00000 -0.00001 0.00001 0.00000 1.88933 A33 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A34 1.89861 0.00000 -0.00001 0.00002 0.00001 1.89862 A35 1.91773 0.00000 0.00000 0.00002 0.00002 1.91775 A36 1.91911 0.00000 0.00001 -0.00003 -0.00002 1.91909 A37 1.93968 0.00000 0.00001 -0.00002 0.00000 1.93968 A38 1.89858 0.00000 0.00000 0.00001 0.00001 1.89859 A39 1.89866 0.00000 -0.00001 0.00001 0.00000 1.89866 A40 1.88933 0.00000 -0.00001 0.00001 0.00000 1.88933 A41 3.02147 0.00000 0.00023 -0.00066 -0.00043 3.02103 A42 3.07124 0.00000 -0.00053 0.00099 0.00046 3.07170 D1 -3.14076 0.00000 -0.00012 0.00035 0.00023 -3.14054 D2 1.05780 0.00000 -0.00013 0.00037 0.00024 1.05804 D3 -1.05611 0.00000 -0.00013 0.00036 0.00023 -1.05588 D4 1.04052 0.00000 0.00000 0.00000 0.00000 1.04052 D5 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D6 -1.04067 0.00000 0.00000 -0.00001 -0.00001 -1.04068 D7 3.11245 0.00000 -0.00001 0.00000 -0.00001 3.11244 D8 -1.06973 0.00000 -0.00001 -0.00001 -0.00002 -1.06975 D9 1.03126 0.00000 -0.00001 -0.00001 -0.00002 1.03124 D10 -1.03140 0.00000 0.00001 -0.00002 0.00000 -1.03141 D11 1.06960 0.00000 0.00001 -0.00002 -0.00001 1.06959 D12 -3.11259 0.00000 0.00001 -0.00002 -0.00001 -3.11261 D13 3.10108 0.00000 0.00009 -0.00019 -0.00010 3.10097 D14 -1.09047 0.00000 0.00009 -0.00020 -0.00012 -1.09059 D15 0.99876 0.00000 0.00008 -0.00020 -0.00011 0.99865 D16 1.06953 0.00000 0.00009 -0.00016 -0.00007 1.06946 D17 -3.12202 0.00000 0.00009 -0.00018 -0.00009 -3.12210 D18 -1.03279 0.00000 0.00008 -0.00017 -0.00008 -1.03287 D19 -1.07472 0.00000 0.00007 -0.00016 -0.00009 -1.07481 D20 1.01691 0.00000 0.00007 -0.00017 -0.00010 1.01682 D21 3.10615 0.00000 0.00007 -0.00017 -0.00010 3.10605 D22 -0.99932 0.00000 0.00001 -0.00001 0.00000 -0.99932 D23 1.08989 0.00000 0.00001 0.00000 0.00001 1.08990 D24 -3.10169 0.00000 0.00001 -0.00002 -0.00001 -3.10169 D25 1.03224 0.00000 0.00001 -0.00003 -0.00002 1.03221 D26 3.12144 0.00000 0.00001 -0.00002 -0.00001 3.12143 D27 -1.07013 0.00000 0.00001 -0.00004 -0.00003 -1.07016 D28 -3.10672 0.00000 0.00003 -0.00004 -0.00001 -3.10673 D29 -1.01752 0.00000 0.00003 -0.00003 0.00000 -1.01752 D30 1.07410 0.00000 0.00003 -0.00005 -0.00002 1.07408 D31 -1.89469 0.00001 -0.00059 0.00026 -0.00033 -1.89502 D32 1.89508 -0.00001 0.00054 -0.00030 0.00024 1.89532 D33 0.63839 0.00000 0.00153 -0.00158 -0.00005 0.63834 D34 2.72453 0.00000 0.00151 -0.00154 -0.00003 2.72450 D35 -1.44545 0.00000 0.00152 -0.00155 -0.00003 -1.44549 D36 3.11925 0.00001 0.00018 -0.00060 -0.00042 3.11883 D37 -1.07780 0.00001 0.00017 -0.00057 -0.00040 -1.07820 D38 1.03540 0.00001 0.00018 -0.00058 -0.00040 1.03500 D39 -2.72718 0.00000 -0.00105 0.00063 -0.00042 -2.72761 D40 -0.64109 0.00000 -0.00105 0.00064 -0.00042 -0.64151 D41 1.44284 0.00000 -0.00106 0.00065 -0.00042 1.44243 D42 1.07743 0.00000 -0.00012 0.00048 0.00036 1.07779 D43 -3.11966 0.00000 -0.00012 0.00049 0.00037 -3.11929 D44 -1.03573 0.00000 -0.00013 0.00050 0.00037 -1.03536 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001987 0.000006 NO RMS Displacement 0.000646 0.000004 NO Predicted change in Energy=-4.426239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559912 -0.000288 -0.047028 2 8 0 -0.695018 0.000136 -1.177261 3 1 0 0.216287 -0.003063 -0.852550 4 8 0 1.907566 -0.001937 0.028145 5 6 0 2.680427 1.173611 -0.048807 6 1 0 1.995812 2.017608 -0.008639 7 1 0 3.381187 1.232217 0.789427 8 1 0 3.243852 1.209464 -0.986111 9 6 0 2.688902 -1.172127 -0.044305 10 1 0 3.390339 -1.222228 0.793916 11 1 0 2.010545 -2.020960 -0.000413 12 1 0 3.252310 -1.207693 -0.981632 13 6 0 -2.973074 0.003260 -0.606114 14 1 0 -3.129533 -0.879137 -1.226162 15 1 0 -3.707493 0.003092 0.199563 16 1 0 -3.126402 0.888481 -1.222918 17 6 0 -1.307836 1.250068 0.791702 18 1 0 -1.987149 1.295553 1.644032 19 1 0 -0.283778 1.244503 1.170526 20 1 0 -1.451188 2.141330 0.180656 21 6 0 -1.312312 -1.254463 0.787298 22 1 0 -1.459505 -2.143096 0.173362 23 1 0 -0.288015 -1.254219 1.165537 24 1 0 -1.991307 -1.300110 1.639869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423189 0.000000 3 H 1.950322 0.967432 0.000000 4 O 3.468293 2.868179 1.906842 0.000000 5 C 4.399832 3.747544 2.846498 1.408953 0.000000 6 H 4.088588 3.560399 2.821703 2.021807 1.087494 7 H 5.160735 4.690558 3.773406 2.067425 1.094137 8 H 5.041976 4.124768 3.264078 2.069267 1.094199 9 C 4.407452 3.756155 2.851980 1.408929 2.345758 10 H 5.167718 4.697856 3.777806 2.067397 2.637082 11 H 4.102859 3.576293 2.831502 2.021849 3.264409 12 H 5.048642 4.132617 3.268827 2.069259 2.620653 13 C 1.519742 2.348565 3.198874 4.921682 5.800206 14 H 2.150916 2.588894 3.478736 5.264516 6.273402 15 H 2.161694 3.312198 4.062392 5.617677 6.499025 16 H 2.150934 2.588990 3.479309 5.262968 5.931197 17 C 1.526565 2.411367 2.568435 3.534027 4.076585 18 H 2.172882 3.362648 3.574137 4.411731 4.966572 19 H 2.158811 2.688805 2.428853 2.767785 3.205981 20 H 2.156429 2.645835 2.906271 3.987239 4.249633 21 C 1.526552 2.411340 2.567434 3.537336 4.747271 22 H 2.156450 2.646141 2.905257 3.992846 5.309326 23 H 2.158792 2.688449 2.427424 2.771722 4.022516 24 H 2.172846 3.362621 3.573227 4.414081 5.549416 6 7 8 9 10 6 H 0.000000 7 H 1.781295 0.000000 8 H 1.779368 1.780987 0.000000 9 C 3.264362 2.637278 2.620486 0.000000 10 H 3.617367 2.454466 3.017132 1.094138 0.000000 11 H 4.038603 3.617411 3.595592 1.087479 1.781225 12 H 3.595563 3.017684 2.417176 1.094201 1.780964 13 C 5.394850 6.620763 6.344249 5.809917 6.629851 14 H 6.011876 7.135116 6.711177 5.944477 6.834263 15 H 6.052216 7.218592 7.154184 6.508031 7.227301 16 H 5.383909 6.820293 6.382729 6.281161 7.140771 17 C 3.484790 4.689058 4.886730 4.747615 5.308964 18 H 4.372261 5.436304 5.855633 5.550259 5.998274 19 H 2.680421 3.684746 4.134789 4.019047 4.441366 20 H 3.454411 4.954689 4.926776 5.307537 5.927056 21 C 4.720557 5.311545 5.474901 4.087548 4.702766 22 H 5.411451 5.933344 5.891146 4.266080 4.975346 23 H 4.159256 4.448243 4.813876 3.214419 3.697216 24 H 5.442605 5.999968 6.371861 4.975658 5.448285 11 12 13 14 15 11 H 0.000000 12 H 1.779374 0.000000 13 C 5.413021 6.353175 0.000000 14 H 5.406165 6.394971 1.089754 0.000000 15 H 6.068998 7.162407 1.090177 1.773431 0.000000 16 H 6.028896 6.718640 1.089757 1.767623 1.773423 17 C 4.726386 5.475421 2.506280 3.453095 2.768380 18 H 5.448396 6.372776 2.775828 3.777873 2.591626 19 H 4.159118 4.811337 3.453904 4.283956 3.769044 20 H 5.416737 5.889801 2.739796 3.730843 3.108589 21 C 3.499912 4.895618 2.506312 2.738099 2.768352 22 H 3.476545 4.940667 2.739583 2.518978 3.108095 23 H 2.688998 4.140821 3.453918 3.732980 3.769187 24 H 4.384629 5.863132 2.776163 3.112380 2.591932 16 17 18 19 20 16 H 0.000000 17 C 2.737995 0.000000 18 H 3.111752 1.090872 0.000000 19 H 3.733074 1.091895 1.768697 0.000000 20 H 2.519125 1.090080 1.773150 1.773975 0.000000 21 C 3.453129 2.504539 2.773441 2.729392 3.452348 22 H 3.730763 3.452377 3.776980 3.721894 4.284439 23 H 4.283961 2.729697 3.101185 2.498731 3.721923 24 H 3.778084 2.773072 2.595669 3.100160 3.776842 21 22 23 24 21 C 0.000000 22 H 1.090069 0.000000 23 H 1.091902 1.773951 0.000000 24 H 1.090869 1.773156 1.768700 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546268 -0.000532 -0.008771 2 8 0 -0.690903 0.002045 -1.146229 3 1 0 0.223100 -0.001426 -0.829193 4 8 0 1.921719 -0.001272 0.037260 5 6 0 2.693572 1.174635 -0.044209 6 1 0 2.009079 2.018359 0.003127 7 1 0 3.401334 1.232044 0.788204 8 1 0 3.249090 1.212227 -0.986153 9 6 0 2.702751 -1.171105 -0.043717 10 1 0 3.411222 -1.222403 0.788494 11 1 0 2.025029 -2.020213 0.004447 12 1 0 3.258273 -1.204931 -0.985804 13 6 0 -2.964080 0.003531 -0.555956 14 1 0 -3.125492 -0.877871 -1.176148 15 1 0 -3.691702 0.001793 0.255862 16 1 0 -3.122837 0.889739 -1.169962 17 6 0 -1.287509 1.248491 0.829910 18 1 0 -1.959649 1.292343 1.687993 19 1 0 -0.260302 1.242596 1.200106 20 1 0 -1.436244 2.140733 0.221587 21 6 0 -1.291309 -1.256031 0.821338 22 1 0 -1.443403 -2.143677 0.207169 23 1 0 -0.263870 -1.256115 1.190957 24 1 0 -1.963102 -1.303310 1.679506 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840995 0.8859707 0.8202385 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8224667556 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 -0.000007 -0.000030 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053726 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0055 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 -0.000017573 0.000003674 -0.000017649 2 8 0.000014457 -0.000003598 0.000014211 3 1 0.000010015 0.000010568 -0.000009653 4 8 0.000019132 -0.000015517 -0.000016996 5 6 -0.000011752 0.000038579 0.000006699 6 1 0.000003010 0.000000471 0.000003614 7 1 -0.000003075 -0.000005755 0.000002285 8 1 -0.000001080 0.000000982 -0.000003273 9 6 -0.000003137 -0.000033336 0.000012147 10 1 -0.000002003 0.000006758 0.000002225 11 1 0.000003264 -0.000000803 0.000004446 12 1 -0.000002162 -0.000001260 -0.000003571 13 6 -0.000001795 -0.000000683 0.000007946 14 1 -0.000001828 0.000000384 -0.000001694 15 1 -0.000006837 -0.000000060 -0.000002548 16 1 0.000001559 -0.000000988 -0.000000496 17 6 0.000007387 -0.000000736 0.000005676 18 1 -0.000000858 -0.000002042 -0.000002229 19 1 -0.000004535 0.000003617 -0.000000012 20 1 -0.000000775 -0.000005700 -0.000000711 21 6 0.000003837 0.000000680 0.000005118 22 1 0.000000002 0.000005455 -0.000001842 23 1 -0.000004175 -0.000002146 -0.000001928 24 1 -0.000001076 0.000001455 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038579 RMS 0.000008966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037902 RMS 0.000007702 Search for a local minimum. Step number 23 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 6.97D-09 DEPred=-4.43D-09 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.69D-03 DXMaxT set to 8.92D-02 ITU= -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 0 Eigenvalues --- 0.00012 0.00154 0.00244 0.00405 0.00420 Eigenvalues --- 0.00495 0.00580 0.01107 0.01235 0.01650 Eigenvalues --- 0.02167 0.02829 0.04777 0.05641 0.05656 Eigenvalues --- 0.05702 0.05739 0.05756 0.05831 0.06574 Eigenvalues --- 0.06925 0.07632 0.07914 0.07990 0.08018 Eigenvalues --- 0.14935 0.15697 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16044 0.16067 0.16121 0.16259 0.16464 Eigenvalues --- 0.16718 0.17092 0.19720 0.23509 0.29684 Eigenvalues --- 0.30608 0.31499 0.34090 0.34419 0.34437 Eigenvalues --- 0.34592 0.34605 0.34621 0.34708 0.34739 Eigenvalues --- 0.34769 0.34782 0.34823 0.34833 0.35191 Eigenvalues --- 0.35247 0.35600 0.41545 0.43586 0.44182 Eigenvalues --- 0.54925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.26291783D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.61202 -5.12987 0.00000 8.40798 -4.89013 Iteration 1 RMS(Cart)= 0.00250507 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000467 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 2.68944 0.00001 0.00000 0.00001 0.00001 2.68944 R2 2.87190 0.00001 0.00000 0.00001 0.00001 2.87191 R3 2.88479 0.00000 0.00000 -0.00001 -0.00001 2.88478 R4 2.88477 0.00000 0.00002 -0.00002 0.00000 2.88477 R5 1.82818 0.00001 -0.00001 0.00001 0.00000 1.82819 R6 3.60341 0.00000 0.00041 -0.00036 0.00004 3.60345 R7 2.66254 0.00002 0.00001 0.00000 0.00001 2.66254 R8 2.66249 0.00002 0.00004 -0.00001 0.00003 2.66252 R9 2.05506 0.00000 -0.00001 0.00000 -0.00001 2.05506 R10 2.06762 0.00000 0.00001 -0.00001 0.00000 2.06762 R11 2.06774 0.00000 0.00001 0.00000 0.00001 2.06774 R12 2.06762 0.00000 0.00001 -0.00001 0.00000 2.06762 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06774 0.00000 0.00001 -0.00001 0.00000 2.06774 R15 2.05934 0.00000 0.00001 -0.00001 0.00000 2.05934 R16 2.06014 0.00000 0.00000 0.00000 0.00001 2.06014 R17 2.05934 0.00000 0.00000 -0.00001 -0.00001 2.05934 R18 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R19 2.06338 0.00000 -0.00001 0.00001 0.00000 2.06338 R20 2.05995 0.00000 -0.00001 0.00000 -0.00001 2.05994 R21 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R22 2.06339 0.00000 -0.00001 0.00001 -0.00001 2.06339 R23 2.06144 0.00000 0.00000 0.00000 0.00000 2.06145 A1 1.84724 0.00001 -0.00003 0.00006 0.00004 1.84728 A2 1.91318 0.00000 0.00003 -0.00002 0.00001 1.91319 A3 1.91316 0.00000 0.00003 -0.00001 0.00002 1.91318 A4 1.93238 0.00000 -0.00002 0.00001 -0.00001 1.93237 A5 1.93243 0.00000 -0.00004 0.00000 -0.00004 1.93239 A6 1.92395 0.00000 0.00002 -0.00003 -0.00001 1.92393 A7 1.88169 0.00004 0.00018 -0.00001 0.00016 1.88185 A8 2.05081 -0.00003 0.00348 -0.00068 0.00280 2.05361 A9 2.05740 0.00000 -0.00090 0.00046 -0.00044 2.05696 A10 1.96704 0.00004 0.00015 -0.00002 0.00012 1.96717 A11 1.87569 0.00000 0.00005 -0.00003 0.00003 1.87571 A12 1.93282 -0.00001 -0.00004 -0.00001 -0.00005 1.93277 A13 1.93540 0.00000 0.00002 -0.00001 0.00001 1.93541 A14 1.91063 0.00000 -0.00005 0.00003 -0.00002 1.91061 A15 1.90749 0.00000 0.00001 0.00001 0.00002 1.90751 A16 1.90151 0.00000 0.00000 0.00001 0.00001 1.90152 A17 1.93281 -0.00001 -0.00003 -0.00002 -0.00004 1.93277 A18 1.87579 0.00001 -0.00002 0.00000 -0.00002 1.87576 A19 1.93541 0.00000 0.00001 -0.00001 0.00000 1.93542 A20 1.91053 0.00000 0.00002 0.00001 0.00003 1.91056 A21 1.90147 0.00001 0.00003 0.00000 0.00003 1.90150 A22 1.90752 0.00000 -0.00001 0.00001 0.00001 1.90752 A23 1.91870 0.00000 0.00002 -0.00001 0.00000 1.91871 A24 1.93323 0.00001 0.00001 0.00002 0.00003 1.93326 A25 1.91872 0.00000 0.00001 -0.00002 -0.00001 1.91872 A26 1.90038 0.00000 -0.00002 0.00000 -0.00001 1.90037 A27 1.89178 0.00000 -0.00001 0.00000 -0.00001 1.89177 A28 1.90036 0.00000 -0.00001 0.00000 -0.00001 1.90036 A29 1.93971 0.00000 -0.00002 0.00000 -0.00002 1.93969 A30 1.91911 0.00001 0.00003 0.00000 0.00003 1.91914 A31 1.91769 -0.00001 0.00000 -0.00001 -0.00001 1.91768 A32 1.88933 0.00000 0.00000 0.00001 0.00001 1.88934 A33 1.89863 0.00000 0.00001 0.00000 0.00001 1.89864 A34 1.89862 0.00000 -0.00002 0.00000 -0.00001 1.89860 A35 1.91775 -0.00001 -0.00004 0.00000 -0.00004 1.91771 A36 1.91909 0.00000 0.00003 0.00000 0.00003 1.91912 A37 1.93968 0.00000 0.00001 -0.00001 0.00000 1.93968 A38 1.89859 0.00000 0.00000 0.00001 0.00000 1.89859 A39 1.89866 0.00000 -0.00001 0.00001 0.00000 1.89866 A40 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A41 3.02103 0.00001 0.00115 -0.00012 0.00103 3.02207 A42 3.07170 0.00001 -0.00251 0.00076 -0.00174 3.06996 D1 -3.14054 0.00000 -0.00077 0.00026 -0.00051 -3.14105 D2 1.05804 0.00000 -0.00075 0.00023 -0.00052 1.05752 D3 -1.05588 0.00000 -0.00081 0.00029 -0.00052 -1.05641 D4 1.04052 0.00000 0.00004 -0.00002 0.00002 1.04054 D5 3.14151 0.00000 0.00004 -0.00001 0.00003 3.14154 D6 -1.04068 0.00000 0.00004 0.00000 0.00004 -1.04064 D7 3.11244 0.00000 0.00005 0.00000 0.00005 3.11249 D8 -1.06975 0.00000 0.00005 0.00001 0.00006 -1.06969 D9 1.03124 0.00000 0.00006 0.00001 0.00007 1.03131 D10 -1.03141 0.00000 0.00004 -0.00004 0.00000 -1.03141 D11 1.06959 0.00000 0.00003 -0.00003 0.00001 1.06960 D12 -3.11261 0.00000 0.00004 -0.00002 0.00002 -3.11259 D13 3.10097 0.00000 0.00020 0.00000 0.00021 3.10118 D14 -1.09059 0.00000 0.00021 0.00001 0.00022 -1.09036 D15 0.99865 0.00000 0.00020 0.00001 0.00021 0.99886 D16 1.06946 0.00000 0.00023 -0.00006 0.00016 1.06962 D17 -3.12210 0.00000 0.00023 -0.00005 0.00018 -3.12192 D18 -1.03287 0.00000 0.00023 -0.00006 0.00017 -1.03270 D19 -1.07481 0.00000 0.00027 -0.00004 0.00023 -1.07458 D20 1.01682 0.00000 0.00028 -0.00004 0.00024 1.01706 D21 3.10605 0.00000 0.00027 -0.00004 0.00023 3.10628 D22 -0.99932 0.00000 0.00019 -0.00007 0.00012 -0.99920 D23 1.08990 0.00000 0.00018 -0.00006 0.00012 1.09002 D24 -3.10169 0.00000 0.00022 -0.00007 0.00015 -3.10155 D25 1.03221 0.00000 0.00016 0.00000 0.00016 1.03237 D26 3.12143 0.00000 0.00015 0.00000 0.00016 3.12158 D27 -1.07016 0.00000 0.00019 -0.00001 0.00018 -1.06998 D28 -3.10673 0.00000 0.00012 -0.00002 0.00011 -3.10662 D29 -1.01752 0.00000 0.00012 -0.00001 0.00011 -1.01741 D30 1.07408 0.00000 0.00015 -0.00002 0.00014 1.07421 D31 -1.89502 0.00001 0.00187 -0.00003 0.00184 -1.89318 D32 1.89532 -0.00001 -0.00239 0.00044 -0.00195 1.89336 D33 0.63834 0.00000 -0.00212 -0.00021 -0.00233 0.63601 D34 2.72450 0.00000 -0.00217 -0.00020 -0.00237 2.72213 D35 -1.44549 0.00000 -0.00217 -0.00020 -0.00238 -1.44786 D36 3.11883 0.00001 0.00121 -0.00035 0.00086 3.11968 D37 -1.07820 0.00001 0.00116 -0.00034 0.00082 -1.07739 D38 1.03500 0.00001 0.00115 -0.00034 0.00081 1.03580 D39 -2.72761 0.00000 0.00418 -0.00031 0.00387 -2.72373 D40 -0.64151 0.00000 0.00417 -0.00031 0.00386 -0.63764 D41 1.44243 0.00000 0.00416 -0.00030 0.00386 1.44628 D42 1.07779 0.00000 -0.00094 0.00030 -0.00064 1.07715 D43 -3.11929 0.00000 -0.00095 0.00030 -0.00065 -3.11995 D44 -1.03536 0.00000 -0.00097 0.00031 -0.00066 -1.03602 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008245 0.000006 NO RMS Displacement 0.002506 0.000004 NO Predicted change in Energy=-2.850146D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560139 -0.000221 -0.047133 2 8 0 -0.695814 0.000352 -1.177803 3 1 0 0.215712 -0.001283 -0.853696 4 8 0 1.907634 -0.000837 0.025813 5 6 0 2.682641 1.173540 -0.047437 6 1 0 1.999387 2.018634 -0.007316 7 1 0 3.381622 1.229503 0.792463 8 1 0 3.248215 1.210036 -0.983425 9 6 0 2.687123 -1.172327 -0.045819 10 1 0 3.386475 -1.224332 0.794025 11 1 0 2.007179 -2.020006 -0.004262 12 1 0 3.252672 -1.208059 -0.981850 13 6 0 -2.973612 0.001599 -0.605461 14 1 0 -3.129552 -0.881344 -1.224861 15 1 0 -3.707624 0.001240 0.200590 16 1 0 -3.128117 0.886268 -1.222757 17 6 0 -1.308863 1.250882 0.790716 18 1 0 -1.987665 1.296093 1.643468 19 1 0 -0.284547 1.246680 1.168859 20 1 0 -1.453601 2.141627 0.179255 21 6 0 -1.310922 -1.253642 0.787850 22 1 0 -1.457454 -2.142770 0.174474 23 1 0 -0.286487 -1.252147 1.165697 24 1 0 -1.989554 -1.299484 1.640702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423192 0.000000 3 H 1.950434 0.967434 0.000000 4 O 3.468541 2.868212 1.906866 0.000000 5 C 4.402147 3.750741 2.848860 1.408958 0.000000 6 H 4.092382 3.564773 2.824521 2.021826 1.087489 7 H 5.161216 4.692360 3.774607 2.067396 1.094138 8 H 5.045952 4.129949 3.268057 2.069283 1.094202 9 C 4.406027 3.755107 2.851645 1.408944 2.345871 10 H 5.164783 4.696067 3.776846 2.067380 2.636897 11 H 4.099649 3.572844 2.829510 2.021845 3.264482 12 H 5.049329 4.133908 3.270452 2.069275 2.621083 13 C 1.519749 2.348604 3.198971 4.921897 5.803278 14 H 2.150925 2.588954 3.478946 5.264288 6.276183 15 H 2.161726 3.312245 4.062523 5.617978 6.501638 16 H 2.150932 2.589008 3.479245 5.263522 5.935386 17 C 1.526561 2.411374 2.568334 3.535213 4.079288 18 H 2.172864 3.362647 3.574057 4.412730 4.968494 19 H 2.158827 2.688736 2.428662 2.769208 3.207637 20 H 2.156413 2.645923 2.906142 3.988935 4.254067 21 C 1.526555 2.411359 2.567817 3.536852 4.747364 22 H 2.156425 2.646077 2.905612 3.991716 5.309194 23 H 2.158812 2.688550 2.427923 2.771151 4.021365 24 H 2.172847 3.362634 3.573589 4.413890 5.549330 6 7 8 9 10 6 H 0.000000 7 H 1.781278 0.000000 8 H 1.779380 1.780998 0.000000 9 C 3.264460 2.637011 2.620988 0.000000 10 H 3.617042 2.453840 3.017381 1.094137 0.000000 11 H 4.038649 3.617066 3.596123 1.087479 1.781240 12 H 3.596108 3.017702 2.418100 1.094201 1.780983 13 C 5.399715 6.622004 6.349354 5.808202 6.626626 14 H 6.016503 7.135871 6.716254 5.942098 6.830238 15 H 6.056656 7.219166 7.158685 6.506210 7.223603 16 H 5.389883 6.823168 6.389030 6.280128 7.138763 17 C 3.488670 4.690534 4.890420 4.747593 5.307814 18 H 4.375355 5.436716 5.858533 5.549813 5.996288 19 H 2.682473 3.685481 4.136917 4.019684 4.441036 20 H 3.460212 4.958566 4.932217 5.308347 5.927391 21 C 4.722100 5.309049 5.476573 4.084848 4.697492 22 H 5.412955 5.930497 5.892822 4.262371 4.969006 23 H 4.159230 4.444425 4.814061 3.211931 3.691824 24 H 5.444035 5.997067 6.373221 4.973111 5.442811 11 12 13 14 15 11 H 0.000000 12 H 1.779379 0.000000 13 C 5.408937 6.353861 0.000000 14 H 5.401150 6.395200 1.089753 0.000000 15 H 6.065177 7.162841 1.090180 1.773424 0.000000 16 H 6.025148 6.720023 1.089754 1.767614 1.773420 17 C 4.725127 5.476859 2.506273 3.453092 2.768377 18 H 5.447045 6.373712 2.775876 3.777890 2.591680 19 H 4.159261 4.812818 3.453912 4.283974 3.769101 20 H 5.415706 5.892162 2.739696 3.730779 3.108429 21 C 3.496362 4.894927 2.506288 2.738070 2.768354 22 H 3.471412 4.939236 2.739589 2.518977 3.108171 23 H 2.686878 4.139994 3.453914 3.733000 3.769164 24 H 4.381658 5.862343 2.776046 3.112216 2.591827 16 17 18 19 20 16 H 0.000000 17 C 2.738010 0.000000 18 H 3.111885 1.090872 0.000000 19 H 3.733043 1.091894 1.768701 0.000000 20 H 2.519041 1.090074 1.773153 1.773960 0.000000 21 C 3.453107 2.504526 2.773303 2.729509 3.452332 22 H 3.730742 3.452348 3.776883 3.721946 4.284402 23 H 4.283969 2.729656 3.100935 2.498830 3.721953 24 H 3.777992 2.773117 2.595579 3.100424 3.776813 21 22 23 24 21 C 0.000000 22 H 1.090069 0.000000 23 H 1.091897 1.773949 0.000000 24 H 1.090871 1.773157 1.768702 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546421 -0.000271 -0.008741 2 8 0 -0.691506 0.001013 -1.146543 3 1 0 0.222678 -0.000733 -0.830010 4 8 0 1.921839 -0.000649 0.035433 5 6 0 2.696123 1.173830 -0.043578 6 1 0 2.013161 2.018848 0.002690 7 1 0 3.402043 1.229373 0.790526 8 1 0 3.253909 1.210903 -0.984205 9 6 0 2.700795 -1.172036 -0.043329 10 1 0 3.407094 -1.224461 0.790654 11 1 0 2.021283 -2.019793 0.003386 12 1 0 3.258561 -1.207192 -0.984040 13 6 0 -2.964477 0.001752 -0.555322 14 1 0 -3.125484 -0.880851 -1.173909 15 1 0 -3.691777 0.000877 0.256790 16 1 0 -3.124165 0.886759 -1.170812 17 6 0 -1.288297 1.250377 0.827705 18 1 0 -1.960003 1.295050 1.686084 19 1 0 -0.260879 1.246042 1.197335 20 1 0 -1.438170 2.141457 0.217972 21 6 0 -1.290190 -1.254145 0.823433 22 1 0 -1.441739 -2.142937 0.210789 23 1 0 -0.262656 -1.252783 1.192769 24 1 0 -1.961720 -1.300525 1.681860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1841319 0.8858264 0.8201023 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8082791111 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000569 -0.000014 0.000084 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053721 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0055 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 -0.000004014 0.000001322 -0.000010352 2 8 0.000002629 -0.000001583 0.000010209 3 1 0.000004162 0.000005148 -0.000004037 4 8 0.000011895 -0.000006749 -0.000004263 5 6 -0.000009733 0.000013161 0.000002393 6 1 0.000001814 -0.000000650 0.000001628 7 1 -0.000001558 -0.000002275 0.000001781 8 1 -0.000000039 -0.000000147 -0.000000349 9 6 -0.000005215 -0.000009832 0.000005492 10 1 -0.000000564 0.000002485 0.000002449 11 1 0.000001026 -0.000000710 0.000002243 12 1 0.000000231 -0.000000083 -0.000001615 13 6 0.000001830 -0.000000334 0.000002125 14 1 -0.000000678 -0.000000490 -0.000002056 15 1 -0.000002132 0.000000074 -0.000001685 16 1 0.000000614 0.000000498 -0.000001838 17 6 0.000003246 0.000000934 0.000003368 18 1 -0.000000087 -0.000001003 -0.000002344 19 1 -0.000002813 0.000000899 -0.000000939 20 1 -0.000000133 -0.000002356 -0.000000534 21 6 0.000001646 -0.000000900 0.000003211 22 1 0.000000258 0.000002657 -0.000000899 23 1 -0.000002174 -0.000000815 -0.000001624 24 1 -0.000000210 0.000000749 -0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013161 RMS 0.000003865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016712 RMS 0.000002754 Search for a local minimum. Step number 24 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 4.69D-09 DEPred=-2.85D-08 R=-1.65D-01 Trust test=-1.65D-01 RLast= 9.25D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 0 Eigenvalues --- 0.00000 0.00181 0.00247 0.00410 0.00419 Eigenvalues --- 0.00500 0.00823 0.01016 0.01176 0.01492 Eigenvalues --- 0.02403 0.04272 0.05491 0.05645 0.05670 Eigenvalues --- 0.05699 0.05725 0.05813 0.06124 0.06594 Eigenvalues --- 0.06903 0.07633 0.07874 0.07990 0.08045 Eigenvalues --- 0.14917 0.15106 0.15916 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16026 0.16084 0.16113 0.16223 0.16667 Eigenvalues --- 0.16813 0.17236 0.19724 0.21679 0.29683 Eigenvalues --- 0.30338 0.31269 0.34265 0.34432 0.34464 Eigenvalues --- 0.34603 0.34610 0.34633 0.34697 0.34721 Eigenvalues --- 0.34765 0.34785 0.34819 0.34851 0.35052 Eigenvalues --- 0.35301 0.35522 0.41545 0.43358 0.53119 Eigenvalues --- 0.95254 Eigenvalue 1 is 3.66D-07 Eigenvector: D40 D39 D41 D35 D34 1 0.42633 0.42618 0.42531 -0.28636 -0.28506 D33 A8 D32 D31 A42 1 -0.28252 0.27611 -0.21081 0.18229 -0.17089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.33257680D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.39413 -0.42029 -0.57477 -0.39907 0.00000 Iteration 1 RMS(Cart)= 0.00582855 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68944 0.00000 0.00001 -0.00010 -0.00009 2.68936 R2 2.87191 0.00000 0.00001 -0.00005 -0.00004 2.87187 R3 2.88478 0.00000 0.00000 -0.00002 -0.00002 2.88477 R4 2.88477 0.00000 0.00001 -0.00006 -0.00004 2.88473 R5 1.82819 0.00000 0.00000 -0.00002 -0.00002 1.82817 R6 3.60345 0.00000 0.00025 -0.00126 -0.00101 3.60244 R7 2.66254 0.00000 0.00000 -0.00005 -0.00004 2.66250 R8 2.66252 0.00000 0.00002 -0.00009 -0.00008 2.66244 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.06762 0.00000 0.00001 -0.00002 -0.00001 2.06761 R11 2.06774 0.00000 0.00001 -0.00002 -0.00001 2.06773 R12 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R13 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R14 2.06774 0.00000 0.00000 0.00001 0.00001 2.06775 R15 2.05934 0.00000 0.00000 0.00001 0.00001 2.05935 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 2.05934 0.00000 -0.00001 0.00002 0.00002 2.05936 R18 2.06145 0.00000 0.00000 -0.00002 -0.00002 2.06143 R19 2.06338 0.00000 0.00000 -0.00003 -0.00003 2.06335 R20 2.05994 0.00000 -0.00001 0.00001 0.00001 2.05995 R21 2.05993 0.00000 0.00000 -0.00003 -0.00002 2.05991 R22 2.06339 0.00000 -0.00001 0.00000 0.00000 2.06339 R23 2.06145 0.00000 0.00001 -0.00003 -0.00002 2.06142 A1 1.84728 0.00000 0.00002 -0.00006 -0.00004 1.84724 A2 1.91319 0.00000 0.00001 -0.00002 -0.00001 1.91318 A3 1.91318 0.00000 0.00003 -0.00012 -0.00009 1.91309 A4 1.93237 0.00000 -0.00001 0.00002 0.00001 1.93238 A5 1.93239 0.00000 -0.00003 0.00012 0.00008 1.93248 A6 1.92393 0.00000 -0.00001 0.00006 0.00004 1.92398 A7 1.88185 0.00001 0.00011 -0.00028 -0.00017 1.88167 A8 2.05361 -0.00001 0.00271 -0.00872 -0.00602 2.04759 A9 2.05696 0.00000 -0.00022 0.00138 0.00114 2.05810 A10 1.96717 0.00002 0.00004 0.00004 0.00008 1.96725 A11 1.87571 0.00000 0.00002 -0.00006 -0.00004 1.87567 A12 1.93277 0.00000 -0.00002 0.00004 0.00002 1.93279 A13 1.93541 0.00000 0.00002 -0.00007 -0.00006 1.93535 A14 1.91061 0.00000 -0.00002 0.00008 0.00006 1.91066 A15 1.90751 0.00000 0.00001 -0.00004 -0.00002 1.90749 A16 1.90152 0.00000 -0.00001 0.00005 0.00004 1.90157 A17 1.93277 0.00000 -0.00001 0.00002 0.00000 1.93277 A18 1.87576 0.00000 -0.00003 0.00010 0.00008 1.87584 A19 1.93542 0.00000 0.00001 -0.00005 -0.00004 1.93538 A20 1.91056 0.00000 0.00002 -0.00007 -0.00005 1.91051 A21 1.90150 0.00000 0.00001 -0.00001 0.00000 1.90150 A22 1.90752 0.00000 0.00000 0.00000 0.00000 1.90753 A23 1.91871 0.00000 0.00000 0.00003 0.00002 1.91873 A24 1.93326 0.00000 0.00002 -0.00004 -0.00003 1.93323 A25 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A26 1.90037 0.00000 -0.00001 0.00001 0.00000 1.90037 A27 1.89177 0.00000 -0.00001 0.00001 0.00000 1.89177 A28 1.90036 0.00000 0.00000 -0.00001 -0.00001 1.90035 A29 1.93969 0.00000 -0.00002 0.00004 0.00003 1.93972 A30 1.91914 0.00000 0.00001 -0.00001 0.00000 1.91914 A31 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A32 1.88934 0.00000 0.00001 -0.00002 -0.00001 1.88932 A33 1.89864 0.00000 0.00001 -0.00004 -0.00003 1.89861 A34 1.89860 0.00000 -0.00001 0.00003 0.00002 1.89862 A35 1.91771 0.00000 -0.00002 0.00005 0.00003 1.91774 A36 1.91912 0.00000 0.00002 -0.00006 -0.00004 1.91908 A37 1.93968 0.00000 -0.00001 0.00004 0.00003 1.93971 A38 1.89859 0.00000 0.00001 -0.00005 -0.00004 1.89855 A39 1.89866 0.00000 0.00000 0.00002 0.00002 1.89867 A40 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A41 3.02207 0.00000 0.00087 -0.00348 -0.00261 3.01946 A42 3.06996 0.00000 -0.00165 0.00554 0.00389 3.07385 D1 -3.14105 0.00000 -0.00037 0.00106 0.00069 -3.14036 D2 1.05752 0.00000 -0.00038 0.00108 0.00071 1.05823 D3 -1.05641 0.00000 -0.00039 0.00110 0.00072 -1.05569 D4 1.04054 0.00000 0.00003 -0.00010 -0.00007 1.04047 D5 3.14154 0.00000 0.00003 -0.00010 -0.00007 3.14148 D6 -1.04064 0.00000 0.00004 -0.00013 -0.00009 -1.04073 D7 3.11249 0.00000 0.00005 -0.00015 -0.00010 3.11239 D8 -1.06969 0.00000 0.00005 -0.00015 -0.00010 -1.06979 D9 1.03131 0.00000 0.00006 -0.00018 -0.00012 1.03118 D10 -1.03141 0.00000 0.00000 0.00001 0.00001 -1.03139 D11 1.06960 0.00000 0.00000 0.00002 0.00002 1.06961 D12 -3.11259 0.00000 0.00001 -0.00002 -0.00001 -3.11260 D13 3.10118 0.00000 0.00015 -0.00049 -0.00034 3.10084 D14 -1.09036 0.00000 0.00016 -0.00050 -0.00034 -1.09071 D15 0.99886 0.00000 0.00015 -0.00047 -0.00032 0.99854 D16 1.06962 0.00000 0.00013 -0.00042 -0.00029 1.06933 D17 -3.12192 0.00000 0.00013 -0.00043 -0.00029 -3.12222 D18 -1.03270 0.00000 0.00013 -0.00040 -0.00027 -1.03297 D19 -1.07458 0.00000 0.00019 -0.00062 -0.00044 -1.07502 D20 1.01706 0.00000 0.00019 -0.00063 -0.00043 1.01662 D21 3.10628 0.00000 0.00018 -0.00060 -0.00041 3.10587 D22 -0.99920 0.00000 0.00015 -0.00053 -0.00038 -0.99958 D23 1.09002 0.00000 0.00016 -0.00060 -0.00044 1.08958 D24 -3.10155 0.00000 0.00017 -0.00062 -0.00044 -3.10199 D25 1.03237 0.00000 0.00017 -0.00060 -0.00044 1.03193 D26 3.12158 0.00000 0.00018 -0.00068 -0.00049 3.12109 D27 -1.06998 0.00000 0.00019 -0.00069 -0.00049 -1.07047 D28 -3.10662 0.00000 0.00013 -0.00046 -0.00034 -3.10696 D29 -1.01741 0.00000 0.00014 -0.00054 -0.00040 -1.01781 D30 1.07421 0.00000 0.00015 -0.00055 -0.00040 1.07382 D31 -1.89318 0.00000 0.00182 -0.00511 -0.00329 -1.89646 D32 1.89336 0.00000 -0.00206 0.00591 0.00385 1.89722 D33 0.63601 0.00000 -0.00275 0.00745 0.00470 0.64071 D34 2.72213 0.00000 -0.00277 0.00753 0.00475 2.72688 D35 -1.44786 0.00000 -0.00279 0.00758 0.00478 -1.44308 D36 3.11968 0.00000 0.00060 -0.00193 -0.00132 3.11836 D37 -1.07739 0.00000 0.00057 -0.00185 -0.00127 -1.07866 D38 1.03580 0.00000 0.00056 -0.00180 -0.00124 1.03457 D39 -2.72373 0.00000 0.00415 -0.01227 -0.00813 -2.73186 D40 -0.63764 0.00000 0.00415 -0.01229 -0.00814 -0.64578 D41 1.44628 0.00000 0.00414 -0.01225 -0.00811 1.43818 D42 1.07715 0.00000 -0.00040 0.00124 0.00085 1.07800 D43 -3.11995 0.00000 -0.00040 0.00123 0.00084 -3.11911 D44 -1.03602 0.00000 -0.00041 0.00127 0.00087 -1.03515 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.018752 0.000006 NO RMS Displacement 0.005829 0.000004 NO Predicted change in Energy=-6.381914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559414 -0.000561 -0.046952 2 8 0 -0.693977 -0.000604 -1.176714 3 1 0 0.217146 -0.005630 -0.851539 4 8 0 1.907240 -0.003171 0.030315 5 6 0 2.677113 1.174043 -0.050667 6 1 0 1.990571 2.016472 -0.010600 7 1 0 3.379610 1.235917 0.785869 8 1 0 3.238291 1.209381 -0.989332 9 6 0 2.690888 -1.171780 -0.042194 10 1 0 3.394486 -1.218999 0.794385 11 1 0 2.014511 -2.022027 0.004748 12 1 0 3.252051 -1.207608 -0.980866 13 6 0 -2.972273 0.005608 -0.606747 14 1 0 -3.129795 -0.876036 -1.227604 15 1 0 -3.707108 0.005917 0.198553 16 1 0 -3.123927 0.891578 -1.222902 17 6 0 -1.305831 1.248749 0.792858 18 1 0 -1.985585 1.294705 1.644800 19 1 0 -0.282031 1.241279 1.172304 20 1 0 -1.447396 2.140685 0.182385 21 6 0 -1.314086 -1.255766 0.786457 22 1 0 -1.462580 -2.143666 0.171796 23 1 0 -0.289871 -1.257515 1.164901 24 1 0 -1.993329 -1.300969 1.638839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423146 0.000000 3 H 1.950269 0.967424 0.000000 4 O 3.467515 2.867622 1.906329 0.000000 5 C 4.396347 3.743264 2.843319 1.408934 0.000000 6 H 4.083152 3.554605 2.817998 2.021776 1.087489 7 H 5.159110 4.687731 3.771435 2.067384 1.094131 8 H 5.036865 4.118484 3.259227 2.069218 1.094195 9 C 4.408724 3.757141 2.852078 1.408904 2.345879 10 H 5.170450 4.699494 3.778468 2.067351 2.637306 11 H 4.106329 3.580212 2.833657 2.021865 3.264502 12 H 5.047707 4.131144 3.266822 2.069220 2.620703 13 C 1.519730 2.348517 3.198818 4.920931 5.795690 14 H 2.150929 2.588857 3.478655 5.264596 6.269624 15 H 2.161691 3.312154 4.062338 5.616875 6.494991 16 H 2.150923 2.588972 3.479318 5.261536 5.925030 17 C 1.526552 2.411320 2.568456 3.531657 4.071972 18 H 2.172869 3.362591 3.574157 4.409663 4.962854 19 H 2.158809 2.688840 2.428971 2.765086 3.202610 20 H 2.156404 2.645734 2.906263 3.984071 4.242674 21 C 1.526531 2.411226 2.567205 3.538033 4.747042 22 H 2.156416 2.646120 2.905150 3.994674 5.309778 23 H 2.158764 2.688176 2.426997 2.772717 4.024061 24 H 2.172841 3.362530 3.572966 4.414302 5.549157 6 7 8 9 10 6 H 0.000000 7 H 1.781308 0.000000 8 H 1.779359 1.781014 0.000000 9 C 3.264414 2.637619 2.620429 0.000000 10 H 3.617630 2.454975 3.017129 1.094140 0.000000 11 H 4.038599 3.617712 3.595529 1.087478 1.781210 12 H 3.595475 3.018019 2.417043 1.094208 1.780992 13 C 5.387836 6.618115 6.337708 5.811743 6.633132 14 H 6.005485 7.133496 6.705092 5.947522 6.839028 15 H 6.045629 7.216607 7.148285 6.509938 7.231049 16 H 5.375235 6.815403 6.374431 6.282005 7.142386 17 C 3.478679 4.685463 4.881270 4.746582 5.308743 18 H 4.367048 5.433832 5.851052 5.549675 5.998922 19 H 2.676734 3.681979 4.131145 4.016978 4.439883 20 H 3.445619 4.948008 4.918934 5.305493 5.925018 21 C 4.718431 5.314062 5.473071 4.090664 4.708721 22 H 5.409646 5.936790 5.889765 4.271025 4.983344 23 H 4.159472 4.452635 4.813961 3.217041 3.703140 24 H 5.440361 6.002651 6.370164 4.978399 5.454207 11 12 13 14 15 11 H 0.000000 12 H 1.779386 0.000000 13 C 5.417863 6.352484 0.000000 14 H 5.412566 6.395215 1.089759 0.000000 15 H 6.073471 7.161952 1.090179 1.773430 0.000000 16 H 6.033222 6.717012 1.089765 1.767630 1.773423 17 C 4.726919 5.473031 2.506257 3.453090 2.768387 18 H 5.448968 6.370912 2.775750 3.777835 2.591573 19 H 4.157699 4.808630 3.453883 4.283964 3.769014 20 H 5.417059 5.886341 2.739805 3.730837 3.108665 21 C 3.503967 4.896463 2.506325 2.738145 2.768399 22 H 3.483226 4.942932 2.739468 2.518891 3.107946 23 H 2.690838 4.141499 3.453910 3.732931 3.769297 24 H 4.387820 5.863922 2.776352 3.112655 2.592183 16 17 18 19 20 16 H 0.000000 17 C 2.737944 0.000000 18 H 3.111599 1.090863 0.000000 19 H 3.733052 1.091880 1.768673 0.000000 20 H 2.519099 1.090077 1.773130 1.773964 0.000000 21 C 3.453134 2.504537 2.773547 2.729331 3.452326 22 H 3.730678 3.452358 3.776993 3.721904 4.284392 23 H 4.283932 2.729826 3.101544 2.498817 3.721957 24 H 3.778237 2.772977 2.595692 3.099875 3.776809 21 22 23 24 21 C 0.000000 22 H 1.090058 0.000000 23 H 1.091897 1.773913 0.000000 24 H 1.090858 1.773147 1.768693 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545861 -0.000867 -0.008791 2 8 0 -0.690089 0.003159 -1.145884 3 1 0 0.223775 -0.002480 -0.828506 4 8 0 1.921326 -0.002058 0.038913 5 6 0 2.689946 1.175783 -0.044818 6 1 0 2.003388 2.017747 0.003826 7 1 0 3.399521 1.235291 0.785894 8 1 0 3.243085 1.214425 -0.988114 9 6 0 2.704858 -1.170049 -0.044056 10 1 0 3.415584 -1.219632 0.786338 11 1 0 2.029292 -2.020768 0.005898 12 1 0 3.258013 -1.202571 -0.987588 13 6 0 -2.963444 0.006430 -0.556498 14 1 0 -3.125854 -0.873278 -1.178840 15 1 0 -3.691387 0.003782 0.255033 16 1 0 -3.120749 0.894313 -1.168468 17 6 0 -1.285695 1.245843 0.832866 18 1 0 -1.958181 1.288718 1.690716 19 1 0 -0.258694 1.237640 1.203544 20 1 0 -1.432865 2.139680 0.226511 21 6 0 -1.292866 -1.258642 0.818430 22 1 0 -1.446193 -2.144622 0.202186 23 1 0 -0.265461 -1.261121 1.188121 24 1 0 -1.964797 -1.306927 1.676421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1839939 0.8863567 0.8205671 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8584417462 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001353 0.000021 -0.000154 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053771 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0055 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 -0.000019668 0.000002918 -0.000012570 2 8 0.000015176 -0.000000399 -0.000028422 3 1 0.000014020 0.000016457 0.000001693 4 8 -0.000028210 -0.000034491 -0.000017661 5 6 0.000014428 0.000030947 0.000006677 6 1 -0.000003290 0.000002654 0.000003753 7 1 0.000002485 -0.000001217 0.000000884 8 1 0.000004179 0.000006312 -0.000003685 9 6 0.000027682 -0.000023322 0.000014618 10 1 0.000000852 0.000002962 -0.000003315 11 1 0.000003039 0.000003762 0.000004535 12 1 -0.000001055 -0.000006421 0.000001834 13 6 -0.000014827 -0.000000121 0.000007192 14 1 0.000000458 0.000002927 0.000000328 15 1 -0.000006410 -0.000000200 -0.000002772 16 1 0.000003006 -0.000004375 0.000002267 17 6 0.000002557 0.000005142 0.000011084 18 1 -0.000005346 -0.000000978 0.000002451 19 1 0.000000904 0.000001401 0.000003922 20 1 -0.000002479 -0.000001842 -0.000003768 21 6 0.000000991 -0.000004588 0.000009975 22 1 -0.000002011 0.000000287 -0.000004683 23 1 -0.000001030 0.000001292 0.000001648 24 1 -0.000005451 0.000000893 0.000004014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034491 RMS 0.000010614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054986 RMS 0.000011527 Search for a local minimum. Step number 25 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.98D-08 DEPred=-6.38D-08 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.91D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 0 -1 0 Eigenvalues --- -4.13906 0.00000 0.00011 0.00234 0.00403 Eigenvalues --- 0.00419 0.00499 0.00666 0.00982 0.01015 Eigenvalues --- 0.01535 0.02377 0.04408 0.05583 0.05630 Eigenvalues --- 0.05662 0.05699 0.05726 0.05822 0.06538 Eigenvalues --- 0.06810 0.07357 0.07644 0.07850 0.07991 Eigenvalues --- 0.08059 0.14970 0.15328 0.15888 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16022 0.16032 0.16082 0.16135 0.16302 Eigenvalues --- 0.16795 0.16941 0.17397 0.18693 0.24626 Eigenvalues --- 0.29684 0.30229 0.31309 0.34271 0.34431 Eigenvalues --- 0.34478 0.34603 0.34615 0.34644 0.34691 Eigenvalues --- 0.34767 0.34773 0.34795 0.34823 0.34869 Eigenvalues --- 0.35112 0.35474 0.35533 0.41537 0.43299 Eigenvalues --- 0.53421 Eigenvalue 2 is 2.82D-07 Eigenvector: D40 D39 D41 A8 A42 1 0.41999 0.41962 0.41806 0.34904 -0.23351 D35 D34 D33 D32 A41 1 -0.21327 -0.21166 -0.20792 -0.19660 0.17303 Use linear search instead of GDIIS. RFO step: Lambda=-4.13905850D+00 EMin=-4.13905850D+00 I= 1 Eig= -4.14D+00 Dot1= 1.46D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.46D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -7.13D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09096676 RMS(Int)= 0.00087026 Iteration 2 RMS(Cart)= 0.00283577 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00001899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68936 0.00005 0.00000 0.05821 0.05821 2.74757 R2 2.87187 0.00001 0.00000 0.01345 0.01345 2.88533 R3 2.88477 0.00001 0.00000 0.01144 0.01144 2.89620 R4 2.88473 0.00001 0.00000 0.00931 0.00931 2.89404 R5 1.82817 0.00003 0.00000 0.03285 0.03286 1.86102 R6 3.60244 0.00002 0.00000 0.02141 0.02141 3.62385 R7 2.66250 0.00004 0.00000 0.04215 0.04215 2.70465 R8 2.66244 0.00003 0.00000 0.03389 0.03389 2.69634 R9 2.05506 0.00000 0.00000 0.00632 0.00632 2.06138 R10 2.06761 0.00000 0.00000 0.00178 0.00178 2.06938 R11 2.06773 0.00001 0.00000 0.00553 0.00553 2.07326 R12 2.06763 0.00000 0.00000 -0.00405 -0.00405 2.06357 R13 2.05504 0.00000 0.00000 -0.00520 -0.00520 2.04984 R14 2.06775 0.00000 0.00000 -0.00389 -0.00389 2.06386 R15 2.05935 0.00000 0.00000 -0.00454 -0.00454 2.05481 R16 2.06014 0.00000 0.00000 0.00230 0.00230 2.06244 R17 2.05936 -0.00001 0.00000 -0.00731 -0.00731 2.05205 R18 2.06143 0.00001 0.00000 0.00749 0.00749 2.06892 R19 2.06335 0.00000 0.00000 0.00548 0.00548 2.06883 R20 2.05995 0.00000 0.00000 0.00264 0.00264 2.06259 R21 2.05991 0.00000 0.00000 0.00458 0.00458 2.06450 R22 2.06339 0.00000 0.00000 0.00239 0.00239 2.06578 R23 2.06142 0.00001 0.00000 0.00887 0.00887 2.07029 A1 1.84724 0.00000 0.00000 0.00283 0.00284 1.85008 A2 1.91318 0.00000 0.00000 0.00368 0.00369 1.91687 A3 1.91309 0.00000 0.00000 0.00380 0.00381 1.91690 A4 1.93238 0.00000 0.00000 -0.00304 -0.00306 1.92931 A5 1.93248 0.00000 0.00000 -0.00403 -0.00405 1.92843 A6 1.92398 0.00000 0.00000 -0.00284 -0.00286 1.92112 A7 1.88167 0.00005 0.00000 0.05161 0.05161 1.93328 A8 2.04759 -0.00002 0.00000 -0.01035 -0.01031 2.03728 A9 2.05810 0.00003 0.00000 0.03094 0.03093 2.08903 A10 1.96725 0.00000 0.00000 -0.01668 -0.01661 1.95064 A11 1.87567 0.00000 0.00000 -0.00595 -0.00594 1.86973 A12 1.93279 0.00000 0.00000 0.00235 0.00233 1.93513 A13 1.93535 0.00001 0.00000 0.01077 0.01077 1.94612 A14 1.91066 0.00000 0.00000 0.00008 0.00008 1.91075 A15 1.90749 0.00000 0.00000 -0.00206 -0.00205 1.90544 A16 1.90157 0.00000 0.00000 -0.00528 -0.00530 1.89627 A17 1.93277 0.00000 0.00000 0.00101 0.00100 1.93377 A18 1.87584 0.00000 0.00000 -0.00442 -0.00442 1.87143 A19 1.93538 0.00001 0.00000 0.00970 0.00970 1.94507 A20 1.91051 0.00000 0.00000 0.00061 0.00061 1.91112 A21 1.90150 0.00000 0.00000 -0.00477 -0.00478 1.89672 A22 1.90753 0.00000 0.00000 -0.00218 -0.00217 1.90536 A23 1.91873 0.00000 0.00000 -0.00168 -0.00168 1.91705 A24 1.93323 0.00001 0.00000 0.00758 0.00759 1.94082 A25 1.91872 0.00000 0.00000 -0.00364 -0.00364 1.91508 A26 1.90037 0.00000 0.00000 -0.00225 -0.00225 1.89812 A27 1.89177 0.00000 0.00000 0.00121 0.00121 1.89298 A28 1.90035 0.00000 0.00000 -0.00134 -0.00134 1.89902 A29 1.93972 0.00000 0.00000 -0.00223 -0.00224 1.93748 A30 1.91914 0.00001 0.00000 0.00530 0.00531 1.92444 A31 1.91768 -0.00001 0.00000 -0.00508 -0.00509 1.91259 A32 1.88932 0.00000 0.00000 -0.00128 -0.00128 1.88804 A33 1.89861 0.00000 0.00000 0.00172 0.00171 1.90032 A34 1.89862 0.00000 0.00000 0.00169 0.00170 1.90032 A35 1.91774 0.00000 0.00000 -0.00274 -0.00275 1.91499 A36 1.91908 0.00000 0.00000 -0.00001 -0.00001 1.91907 A37 1.93971 0.00000 0.00000 -0.00093 -0.00094 1.93877 A38 1.89855 0.00000 0.00000 0.00295 0.00295 1.90150 A39 1.89867 0.00000 0.00000 0.00132 0.00132 1.89999 A40 1.88934 0.00000 0.00000 -0.00044 -0.00044 1.88890 A41 3.01946 0.00003 0.00000 0.03388 0.03385 3.05332 A42 3.07385 0.00001 0.00000 0.01373 0.01371 3.08756 D1 -3.14036 0.00000 0.00000 0.00307 0.00307 -3.13729 D2 1.05823 0.00000 0.00000 0.00312 0.00313 1.06135 D3 -1.05569 0.00000 0.00000 0.00190 0.00190 -1.05379 D4 1.04047 0.00000 0.00000 -0.00119 -0.00119 1.03928 D5 3.14148 0.00000 0.00000 -0.00021 -0.00021 3.14126 D6 -1.04073 0.00000 0.00000 0.00061 0.00061 -1.04013 D7 3.11239 0.00000 0.00000 0.00325 0.00325 3.11563 D8 -1.06979 0.00000 0.00000 0.00423 0.00422 -1.06557 D9 1.03118 0.00001 0.00000 0.00505 0.00505 1.03623 D10 -1.03139 0.00000 0.00000 -0.00525 -0.00524 -1.03663 D11 1.06961 0.00000 0.00000 -0.00427 -0.00426 1.06535 D12 -3.11260 0.00000 0.00000 -0.00344 -0.00344 -3.11604 D13 3.10084 0.00000 0.00000 -0.00199 -0.00199 3.09885 D14 -1.09071 0.00000 0.00000 -0.00156 -0.00156 -1.09226 D15 0.99854 0.00000 0.00000 0.00065 0.00065 0.99919 D16 1.06933 -0.00001 0.00000 -0.00586 -0.00586 1.06347 D17 -3.12222 -0.00001 0.00000 -0.00543 -0.00543 -3.12764 D18 -1.03297 0.00000 0.00000 -0.00322 -0.00322 -1.03619 D19 -1.07502 0.00000 0.00000 0.00329 0.00329 -1.07173 D20 1.01662 0.00000 0.00000 0.00372 0.00372 1.02034 D21 3.10587 0.00001 0.00000 0.00593 0.00592 3.11179 D22 -0.99958 0.00000 0.00000 0.00020 0.00020 -0.99938 D23 1.08958 0.00000 0.00000 0.00211 0.00212 1.09169 D24 -3.10199 0.00000 0.00000 0.00096 0.00096 -3.10102 D25 1.03193 0.00000 0.00000 0.00356 0.00355 1.03549 D26 3.12109 0.00000 0.00000 0.00548 0.00547 3.12656 D27 -1.07047 0.00000 0.00000 0.00433 0.00432 -1.06615 D28 -3.10696 0.00000 0.00000 -0.00501 -0.00501 -3.11197 D29 -1.01781 0.00000 0.00000 -0.00309 -0.00309 -1.02090 D30 1.07382 0.00000 0.00000 -0.00424 -0.00424 1.06957 D31 -1.89646 0.00000 0.00000 -0.00380 -0.00390 -1.90036 D32 1.89722 0.00000 0.00000 0.00826 0.00835 1.90557 D33 0.64071 -0.00001 0.00000 -0.00568 -0.00573 0.63499 D34 2.72688 -0.00001 0.00000 -0.00788 -0.00793 2.71896 D35 -1.44308 -0.00001 0.00000 -0.00573 -0.00575 -1.44883 D36 3.11836 0.00001 0.00000 0.01169 0.01172 3.13008 D37 -1.07866 0.00001 0.00000 0.00949 0.00952 -1.06914 D38 1.03457 0.00001 0.00000 0.01164 0.01170 1.04626 D39 -2.73186 0.00000 0.00000 -0.00267 -0.00268 -2.73454 D40 -0.64578 -0.00001 0.00000 -0.00406 -0.00407 -0.64985 D41 1.43818 0.00000 0.00000 -0.00384 -0.00386 1.43432 D42 1.07800 0.00000 0.00000 -0.00303 -0.00302 1.07498 D43 -3.11911 0.00000 0.00000 -0.00442 -0.00441 -3.12352 D44 -1.03515 0.00000 0.00000 -0.00420 -0.00420 -1.03935 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.269063 0.000006 NO RMS Displacement 0.093397 0.000004 NO Predicted change in Energy=-3.235097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609483 0.002828 -0.016032 2 8 0 -0.671724 0.004189 -1.127146 3 1 0 0.257171 -0.004635 -0.800150 4 8 0 1.991904 -0.020600 0.017084 5 6 0 2.766465 1.177873 -0.093204 6 1 0 2.072391 2.016510 -0.023426 7 1 0 3.501086 1.243566 0.716237 8 1 0 3.296251 1.227474 -1.052652 9 6 0 2.807011 -1.187876 -0.077461 10 1 0 3.536867 -1.217902 0.734241 11 1 0 2.148224 -2.046496 -0.003964 12 1 0 3.340960 -1.225994 -1.029424 13 6 0 -3.002553 0.010703 -0.640981 14 1 0 -3.130306 -0.867823 -1.268848 15 1 0 -3.779162 0.009907 0.125848 16 1 0 -3.121932 0.895443 -1.259172 17 6 0 -1.398679 1.253954 0.843689 18 1 0 -2.124417 1.294470 1.662412 19 1 0 -0.393732 1.250650 1.277979 20 1 0 -1.513380 2.146183 0.225553 21 6 0 -1.409157 -1.257031 0.831313 22 1 0 -1.530989 -2.144820 0.206406 23 1 0 -0.404362 -1.261181 1.261865 24 1 0 -2.133749 -1.299389 1.651922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453950 0.000000 3 H 2.024672 0.984810 0.000000 4 O 3.601616 2.899102 1.917661 0.000000 5 C 4.531622 3.777262 2.862630 1.431238 0.000000 6 H 4.196566 3.577402 2.825482 2.039102 1.090834 7 H 5.309761 4.727204 3.792152 2.089153 1.095070 8 H 5.161450 4.152927 3.289051 2.098415 1.097121 9 C 4.574600 3.824193 2.902416 1.426840 2.366148 10 H 5.342098 4.761356 3.818741 2.082008 2.649136 11 H 4.280214 3.663189 2.894683 2.032027 3.284317 12 H 5.200370 4.198158 3.324761 2.090001 2.642939 13 C 1.526850 2.381001 3.263644 5.037721 5.911338 14 H 2.154179 2.612491 3.527007 5.348687 6.351293 15 H 2.174324 3.350552 4.141216 5.772171 6.652620 16 H 2.151665 2.610610 3.526922 5.349699 6.009364 17 C 1.532604 2.444293 2.651055 3.715349 4.269892 18 H 2.179603 3.399526 3.663857 4.623917 5.197740 19 H 2.170155 2.723155 2.513570 2.982816 3.445618 20 H 2.159066 2.669516 2.968659 4.126188 4.399580 21 C 1.531460 2.443368 2.647039 3.709305 4.921311 22 H 2.160563 2.671131 2.964973 4.118122 5.440419 23 H 2.164037 2.716619 2.503685 2.971634 4.223663 24 H 2.180068 3.400008 3.661359 4.618335 5.761457 6 7 8 9 10 6 H 0.000000 7 H 1.784856 0.000000 8 H 1.783176 1.780782 0.000000 9 C 3.287959 2.650208 2.650333 0.000000 10 H 3.630451 2.461794 3.038215 1.091995 0.000000 11 H 4.063760 3.629522 3.624444 1.084726 1.777595 12 H 3.624242 3.028481 2.453985 1.092148 1.774531 13 C 5.491785 6.757168 6.428448 5.958623 6.794463 14 H 6.077707 7.236980 6.762962 6.064122 6.970375 15 H 6.187844 7.407596 7.275493 6.697290 7.443248 16 H 5.455717 6.920100 6.430083 6.394452 7.264952 17 C 3.658102 4.901433 5.063515 4.949634 5.521021 18 H 4.580021 5.704745 6.062978 5.788625 6.262879 19 H 2.891706 3.935125 4.364442 4.245984 4.673223 20 H 3.596744 5.118628 5.060671 5.465669 6.089403 21 C 4.854671 5.511507 5.644728 4.313551 4.947132 22 H 5.509432 6.087927 6.021615 4.451355 5.178895 23 H 4.304595 4.671614 5.024433 3.480242 3.976625 24 H 5.611916 6.252479 6.571504 5.235868 5.744969 11 12 13 14 15 11 H 0.000000 12 H 1.774094 0.000000 13 C 5.582863 6.474601 0.000000 14 H 5.554465 6.485591 1.087357 0.000000 15 H 6.275312 7.318349 1.091398 1.771045 0.000000 16 H 6.164827 6.806045 1.085899 1.763312 1.770426 17 C 4.918537 5.667704 2.514425 3.458798 2.780224 18 H 5.674004 6.593107 2.779353 3.778837 2.597944 19 H 4.356155 5.040416 3.467827 4.296870 3.785232 20 H 5.571227 6.042446 2.743864 3.732548 3.115667 21 C 3.738436 5.101658 2.512710 2.743085 2.778441 22 H 3.686533 5.109540 2.744057 2.522879 3.115064 23 H 2.955458 4.390748 3.462530 3.740323 3.780936 24 H 4.651389 6.096511 2.780030 3.116132 2.598180 16 17 18 19 20 16 H 0.000000 17 C 2.742290 0.000000 18 H 3.112863 1.094826 0.000000 19 H 3.742510 1.094777 1.773409 0.000000 20 H 2.521150 1.091476 1.778580 1.778537 0.000000 21 C 3.454978 2.511038 2.777135 2.742091 3.458276 22 H 3.731249 3.460535 3.781643 3.737758 4.291082 23 H 4.288571 2.736684 3.106506 2.511904 3.730146 24 H 3.777335 2.777252 2.593896 3.109693 3.780390 21 22 23 24 21 C 0.000000 22 H 1.092484 0.000000 23 H 1.093163 1.778792 0.000000 24 H 1.095549 1.779773 1.773242 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.602174 -0.002813 -0.008680 2 8 0 -0.655581 0.008824 -1.112218 3 1 0 0.270702 0.002447 -0.777837 4 8 0 1.998903 -0.010068 0.053180 5 6 0 2.768819 1.192488 -0.044445 6 1 0 2.070373 2.027576 0.024277 7 1 0 3.496638 1.257131 0.771201 8 1 0 3.306024 1.249691 -0.999334 9 6 0 2.820081 -1.173102 -0.041106 10 1 0 3.543556 -1.204211 0.776248 11 1 0 2.164670 -2.035090 0.022487 12 1 0 3.361790 -1.203639 -0.988949 13 6 0 -2.990227 0.002122 -0.644726 14 1 0 -3.108930 -0.873561 -1.278315 15 1 0 -3.772927 -0.006353 0.115837 16 1 0 -3.108714 0.889647 -1.259085 17 6 0 -1.403985 1.244583 0.859422 18 1 0 -2.136421 1.277367 1.672507 19 1 0 -0.402536 1.243488 1.301731 20 1 0 -1.517830 2.139616 0.245195 21 6 0 -1.402854 -1.266321 0.833453 22 1 0 -1.515617 -2.151256 0.202822 23 1 0 -0.401524 -1.268240 1.272018 24 1 0 -2.133781 -1.316412 1.647987 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1334580 0.8337812 0.7759431 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.2196988590 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.72D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001250 0.006876 -0.001499 Ang= -0.82 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.676939373 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0061 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 0.009710677 -0.000035452 -0.004855113 2 8 -0.000280584 0.000061921 0.013790544 3 1 -0.016919218 -0.000123929 0.000340418 4 8 0.015527517 0.002833990 -0.003005015 5 6 -0.006569541 -0.006241584 0.000426422 6 1 0.001245186 -0.002182015 -0.000070108 7 1 -0.001500851 -0.001124244 -0.000259942 8 1 -0.002211995 -0.001935624 0.001580563 9 6 -0.005720500 0.007489044 0.000998668 10 1 -0.000024151 0.000759544 0.001195309 11 1 -0.001285886 -0.001003237 0.000296900 12 1 -0.000556178 0.001529669 -0.001243308 13 6 0.005274652 -0.000475198 0.001162766 14 1 -0.000135620 -0.001186220 -0.000978103 15 1 0.001713383 0.000025010 0.000285402 16 1 -0.000468590 0.001957922 -0.001581794 17 6 0.000553644 -0.001967541 -0.001978198 18 1 0.001519030 -0.000295924 -0.002174105 19 1 -0.001582768 -0.000157202 -0.001199999 20 1 0.000274504 -0.000506438 0.001015104 21 6 -0.000028348 0.001350802 -0.001902955 22 1 0.000378179 0.001140372 0.001306371 23 1 -0.000714708 -0.000318459 -0.000606889 24 1 0.001802167 0.000404793 -0.002542938 ------------------------------------------------------------------- Cartesian Forces: Max 0.016919218 RMS 0.003972365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022536996 RMS 0.003684350 Search for a local minimum. Step number 26 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99674. Iteration 1 RMS(Cart)= 0.09246729 RMS(Int)= 0.00098114 Iteration 2 RMS(Cart)= 0.00159447 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74757 -0.02254 -0.05802 0.00000 -0.05802 2.68955 R2 2.88533 -0.00537 -0.01341 0.00000 -0.01341 2.87192 R3 2.89620 -0.00471 -0.01140 0.00000 -0.01140 2.88480 R4 2.89404 -0.00400 -0.00928 0.00000 -0.00928 2.88476 R5 1.86102 -0.01691 -0.03275 0.00000 -0.03275 1.82827 R6 3.62385 -0.00103 -0.02134 0.00000 -0.02134 3.60251 R7 2.70465 -0.01464 -0.04201 0.00000 -0.04201 2.66264 R8 2.69634 -0.01160 -0.03378 0.00000 -0.03378 2.66255 R9 2.06138 -0.00247 -0.00630 0.00000 -0.00630 2.05508 R10 2.06938 -0.00127 -0.00177 0.00000 -0.00177 2.06761 R11 2.07326 -0.00254 -0.00551 0.00000 -0.00551 2.06775 R12 2.06357 0.00085 0.00404 0.00000 0.00404 2.06761 R13 2.04984 0.00160 0.00518 0.00000 0.00518 2.05502 R14 2.06386 0.00076 0.00388 0.00000 0.00388 2.06774 R15 2.05481 0.00154 0.00452 0.00000 0.00452 2.05933 R16 2.06244 -0.00102 -0.00230 0.00000 -0.00230 2.06015 R17 2.05205 0.00255 0.00728 0.00000 0.00728 2.05933 R18 2.06892 -0.00264 -0.00747 0.00000 -0.00747 2.06146 R19 2.06883 -0.00193 -0.00546 0.00000 -0.00546 2.06337 R20 2.06259 -0.00102 -0.00263 0.00000 -0.00263 2.05996 R21 2.06450 -0.00172 -0.00457 0.00000 -0.00457 2.05993 R22 2.06578 -0.00089 -0.00239 0.00000 -0.00239 2.06339 R23 2.07029 -0.00311 -0.00884 0.00000 -0.00884 2.06145 A1 1.85008 -0.00083 -0.00283 0.00000 -0.00283 1.84725 A2 1.91687 -0.00041 -0.00368 0.00000 -0.00368 1.91319 A3 1.91690 -0.00049 -0.00380 0.00000 -0.00380 1.91310 A4 1.92931 0.00050 0.00305 0.00000 0.00305 1.93237 A5 1.92843 0.00079 0.00404 0.00000 0.00404 1.93246 A6 1.92112 0.00039 0.00285 0.00000 0.00285 1.92397 A7 1.93328 -0.01278 -0.05144 0.00000 -0.05144 1.88184 A8 2.03728 -0.00042 0.01028 0.00000 0.01028 2.04755 A9 2.08903 -0.00048 -0.03083 0.00000 -0.03083 2.05820 A10 1.95064 0.00093 0.01656 0.00000 0.01656 1.96719 A11 1.86973 0.00014 0.00592 0.00000 0.00592 1.87565 A12 1.93513 -0.00136 -0.00233 0.00000 -0.00233 1.93280 A13 1.94612 -0.00280 -0.01073 0.00000 -0.01073 1.93539 A14 1.91075 0.00081 -0.00008 0.00000 -0.00008 1.91066 A15 1.90544 0.00124 0.00204 0.00000 0.00204 1.90748 A16 1.89627 0.00203 0.00528 0.00000 0.00528 1.90155 A17 1.93377 -0.00102 -0.00100 0.00000 -0.00100 1.93277 A18 1.87143 0.00002 0.00440 0.00000 0.00440 1.87583 A19 1.94507 -0.00245 -0.00966 0.00000 -0.00966 1.93541 A20 1.91112 0.00062 -0.00061 0.00000 -0.00061 1.91051 A21 1.89672 0.00173 0.00476 0.00000 0.00476 1.90149 A22 1.90536 0.00114 0.00216 0.00000 0.00216 1.90752 A23 1.91705 0.00030 0.00168 0.00000 0.00168 1.91872 A24 1.94082 -0.00217 -0.00756 0.00000 -0.00756 1.93326 A25 1.91508 0.00071 0.00363 0.00000 0.00363 1.91870 A26 1.89812 0.00079 0.00224 0.00000 0.00224 1.90036 A27 1.89298 -0.00022 -0.00120 0.00000 -0.00120 1.89178 A28 1.89902 0.00063 0.00133 0.00000 0.00133 1.90035 A29 1.93748 -0.00049 0.00223 0.00000 0.00223 1.93971 A30 1.92444 -0.00061 -0.00529 0.00000 -0.00529 1.91916 A31 1.91259 0.00097 0.00507 0.00000 0.00507 1.91766 A32 1.88804 0.00052 0.00128 0.00000 0.00128 1.88932 A33 1.90032 -0.00017 -0.00171 0.00000 -0.00171 1.89862 A34 1.90032 -0.00022 -0.00169 0.00000 -0.00169 1.89863 A35 1.91499 0.00066 0.00274 0.00000 0.00274 1.91773 A36 1.91907 0.00023 0.00001 0.00000 0.00001 1.91908 A37 1.93877 -0.00071 0.00093 0.00000 0.00093 1.93971 A38 1.90150 -0.00046 -0.00294 0.00000 -0.00294 1.89856 A39 1.89999 -0.00002 -0.00131 0.00000 -0.00131 1.89867 A40 1.88890 0.00030 0.00043 0.00000 0.00043 1.88934 A41 3.05332 -0.00114 -0.03374 0.00000 -0.03374 3.01957 A42 3.08756 -0.00021 -0.01366 0.00000 -0.01366 3.07390 D1 -3.13729 -0.00015 -0.00306 0.00000 -0.00306 -3.14035 D2 1.06135 -0.00004 -0.00312 0.00000 -0.00312 1.05824 D3 -1.05379 0.00005 -0.00189 0.00000 -0.00189 -1.05568 D4 1.03928 0.00022 0.00119 0.00000 0.00119 1.04046 D5 3.14126 0.00000 0.00021 0.00000 0.00021 3.14148 D6 -1.04013 -0.00014 -0.00061 0.00000 -0.00061 -1.04073 D7 3.11563 -0.00050 -0.00324 0.00000 -0.00324 3.11240 D8 -1.06557 -0.00071 -0.00421 0.00000 -0.00421 -1.06978 D9 1.03623 -0.00086 -0.00503 0.00000 -0.00503 1.03120 D10 -1.03663 0.00087 0.00522 0.00000 0.00522 -1.03141 D11 1.06535 0.00065 0.00425 0.00000 0.00425 1.06960 D12 -3.11604 0.00051 0.00343 0.00000 0.00343 -3.11261 D13 3.09885 -0.00003 0.00198 0.00000 0.00198 3.10083 D14 -1.09226 -0.00010 0.00155 0.00000 0.00155 -1.09071 D15 0.99919 -0.00014 -0.00065 0.00000 -0.00065 0.99854 D16 1.06347 0.00093 0.00584 0.00000 0.00584 1.06931 D17 -3.12764 0.00087 0.00541 0.00000 0.00541 -3.12223 D18 -1.03619 0.00082 0.00321 0.00000 0.00321 -1.03298 D19 -1.07173 -0.00066 -0.00328 0.00000 -0.00328 -1.07501 D20 1.02034 -0.00072 -0.00370 0.00000 -0.00370 1.01663 D21 3.11179 -0.00077 -0.00590 0.00000 -0.00590 3.10589 D22 -0.99938 0.00004 -0.00020 0.00000 -0.00020 -0.99958 D23 1.09169 0.00003 -0.00211 0.00000 -0.00211 1.08958 D24 -3.10102 0.00009 -0.00096 0.00000 -0.00096 -3.10198 D25 1.03549 -0.00080 -0.00354 0.00000 -0.00354 1.03195 D26 3.12656 -0.00081 -0.00545 0.00000 -0.00545 3.12111 D27 -1.06615 -0.00074 -0.00431 0.00000 -0.00431 -1.07046 D28 -3.11197 0.00062 0.00499 0.00000 0.00499 -3.10698 D29 -1.02090 0.00061 0.00308 0.00000 0.00308 -1.01782 D30 1.06957 0.00067 0.00423 0.00000 0.00423 1.07380 D31 -1.90036 0.00028 0.00388 0.00000 0.00388 -1.89647 D32 1.90557 -0.00031 -0.00833 0.00000 -0.00833 1.89724 D33 0.63499 -0.00007 0.00571 0.00000 0.00571 0.64069 D34 2.71896 0.00022 0.00790 0.00000 0.00790 2.72686 D35 -1.44883 -0.00006 0.00573 0.00000 0.00573 -1.44310 D36 3.13008 -0.00019 -0.01168 0.00000 -0.01168 3.11840 D37 -1.06914 0.00011 -0.00949 0.00000 -0.00949 -1.07863 D38 1.04626 -0.00017 -0.01166 0.00000 -0.01166 1.03461 D39 -2.73454 -0.00016 0.00267 0.00000 0.00267 -2.73187 D40 -0.64985 0.00003 0.00405 0.00000 0.00405 -0.64580 D41 1.43432 0.00002 0.00384 0.00000 0.00384 1.43816 D42 1.07498 -0.00009 0.00301 0.00000 0.00301 1.07799 D43 -3.12352 0.00010 0.00439 0.00000 0.00439 -3.11912 D44 -1.03935 0.00009 0.00419 0.00000 0.00419 -1.03516 Item Value Threshold Converged? Maximum Force 0.022537 0.000002 NO RMS Force 0.003684 0.000001 NO Maximum Displacement 0.268179 0.000006 NO RMS Displacement 0.093091 0.000004 NO Predicted change in Energy=-5.656727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559578 -0.000549 -0.046853 2 8 0 -0.693905 -0.000587 -1.176560 3 1 0 0.217275 -0.005625 -0.851378 4 8 0 1.907518 -0.003228 0.030270 5 6 0 2.677410 1.174055 -0.050807 6 1 0 1.990842 2.016472 -0.010645 7 1 0 3.380013 1.235941 0.785643 8 1 0 3.238488 1.209438 -0.989541 9 6 0 2.691269 -1.171835 -0.042306 10 1 0 3.394953 -1.218997 0.794194 11 1 0 2.014946 -2.022108 0.004724 12 1 0 3.252342 -1.207671 -0.981023 13 6 0 -2.972377 0.005625 -0.606862 14 1 0 -3.129802 -0.876009 -1.227745 15 1 0 -3.707353 0.005929 0.198315 16 1 0 -3.123926 0.891590 -1.223027 17 6 0 -1.306134 1.248767 0.793026 18 1 0 -1.986041 1.294705 1.644863 19 1 0 -0.282391 1.241311 1.172653 20 1 0 -1.447612 2.140704 0.182526 21 6 0 -1.314396 -1.255769 0.786606 22 1 0 -1.462803 -2.143669 0.171909 23 1 0 -0.290240 -1.257525 1.165222 24 1 0 -1.993790 -1.300963 1.638888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423246 0.000000 3 H 1.950511 0.967480 0.000000 4 O 3.467955 2.867726 1.906366 0.000000 5 C 4.396792 3.743377 2.843382 1.409007 0.000000 6 H 4.083525 3.554681 2.818023 2.021832 1.087500 7 H 5.159604 4.687862 3.771503 2.067455 1.094134 8 H 5.037278 4.118598 3.259324 2.069313 1.094204 9 C 4.409266 3.757360 2.852243 1.408962 2.345946 10 H 5.171011 4.699698 3.778600 2.067399 2.637345 11 H 4.106895 3.580483 2.833856 2.021898 3.264567 12 H 5.048208 4.131363 3.267011 2.069288 2.620776 13 C 1.519753 2.348623 3.199030 4.921320 5.796078 14 H 2.150939 2.588934 3.478814 5.264878 6.269901 15 H 2.161732 3.312279 4.062597 5.617392 6.495520 16 H 2.150926 2.589042 3.479474 5.261832 5.925317 17 C 1.526572 2.411427 2.568724 3.532258 4.072623 18 H 2.172891 3.362711 3.574448 4.410368 4.963631 19 H 2.158846 2.688951 2.429242 2.765794 3.203405 20 H 2.156413 2.645811 2.906464 3.984536 4.243190 21 C 1.526547 2.411330 2.567463 3.538592 4.747611 22 H 2.156430 2.646201 2.905342 3.995074 5.310203 23 H 2.158781 2.688268 2.427242 2.773359 4.024706 24 H 2.172864 3.362652 3.573253 4.414971 5.549855 6 7 8 9 10 6 H 0.000000 7 H 1.781319 0.000000 8 H 1.779371 1.781014 0.000000 9 C 3.264491 2.637661 2.620527 0.000000 10 H 3.617672 2.454998 3.017198 1.094133 0.000000 11 H 4.038682 3.617752 3.595624 1.087469 1.781199 12 H 3.595569 3.018054 2.417164 1.094202 1.780971 13 C 5.388184 6.618580 6.338017 5.812230 6.633668 14 H 6.005729 7.133846 6.705293 5.947911 6.839467 15 H 6.046104 7.217246 7.148716 6.510559 7.231754 16 H 5.375508 6.815758 6.374626 6.282381 7.142796 17 C 3.479269 4.686170 4.881873 4.747244 5.309433 18 H 4.367752 5.434726 5.851757 5.550458 5.999786 19 H 2.677435 3.682799 4.131911 4.017717 4.440632 20 H 3.446116 4.948567 4.919404 5.306015 5.925552 21 C 4.718874 5.314705 5.473636 4.091392 4.709498 22 H 5.409970 5.937281 5.890198 4.271611 4.983980 23 H 4.159935 4.453337 4.814648 3.217897 3.704024 24 H 5.440922 6.003471 6.370831 4.979243 5.455161 11 12 13 14 15 11 H 0.000000 12 H 1.779369 0.000000 13 C 5.418407 6.352891 0.000000 14 H 5.413036 6.395517 1.089751 0.000000 15 H 6.074135 7.162473 1.090183 1.773422 0.000000 16 H 6.033657 6.717311 1.089752 1.767616 1.773413 17 C 4.727539 5.473669 2.506283 3.453108 2.768425 18 H 5.449698 6.371642 2.775762 3.777839 2.591594 19 H 4.158332 4.809384 3.453928 4.284006 3.769067 20 H 5.417558 5.886853 2.739818 3.730843 3.108688 21 C 3.504730 4.897134 2.506346 2.738161 2.768431 22 H 3.483887 4.943475 2.739483 2.518904 3.107970 23 H 2.691696 4.142311 3.453938 3.732955 3.769335 24 H 4.388680 5.864686 2.776364 3.112666 2.592203 16 17 18 19 20 16 H 0.000000 17 C 2.737958 0.000000 18 H 3.111604 1.090876 0.000000 19 H 3.733083 1.091889 1.768688 0.000000 20 H 2.519105 1.090082 1.773147 1.773979 0.000000 21 C 3.453140 2.504558 2.773559 2.729373 3.452346 22 H 3.730680 3.452384 3.777008 3.721956 4.284414 23 H 4.283947 2.729849 3.101560 2.498860 3.721984 24 H 3.778234 2.772991 2.595687 3.099907 3.776821 21 22 23 24 21 C 0.000000 22 H 1.090066 0.000000 23 H 1.091901 1.773929 0.000000 24 H 1.090873 1.773169 1.768708 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546046 -0.000874 -0.008790 2 8 0 -0.689973 0.003178 -1.145783 3 1 0 0.223931 -0.002462 -0.828348 4 8 0 1.921580 -0.002083 0.038957 5 6 0 2.690206 1.175838 -0.044818 6 1 0 2.003609 2.017781 0.003889 7 1 0 3.399840 1.235363 0.785847 8 1 0 3.243296 1.214541 -0.988151 9 6 0 2.705236 -1.170059 -0.044045 10 1 0 3.416003 -1.219582 0.786307 11 1 0 2.029735 -2.020816 0.005953 12 1 0 3.258354 -1.202576 -0.987591 13 6 0 -2.963540 0.006413 -0.556791 14 1 0 -3.125806 -0.873283 -1.179175 15 1 0 -3.691669 0.003744 0.254579 16 1 0 -3.120718 0.894295 -1.168773 17 6 0 -1.286082 1.245840 0.832961 18 1 0 -1.958770 1.288680 1.690670 19 1 0 -0.259156 1.237662 1.203877 20 1 0 -1.433144 2.139680 0.226577 21 6 0 -1.293223 -1.258666 0.818486 22 1 0 -1.446416 -2.144644 0.202191 23 1 0 -0.265897 -1.261141 1.188407 24 1 0 -1.965353 -1.306958 1.676340 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1838196 0.8861765 0.8204153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8360170031 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000023 -0.000005 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001246 -0.006853 0.001494 Ang= 0.82 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679053800 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0055 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 0.000015850 0.000002856 -0.000033946 2 8 0.000014882 -0.000000015 0.000023971 3 1 -0.000045167 0.000015843 0.000003329 4 8 0.000023838 -0.000024543 -0.000025661 5 6 -0.000008760 0.000008365 0.000007521 6 1 0.000000832 -0.000004676 0.000003646 7 1 -0.000002540 -0.000004920 -0.000000225 8 1 -0.000003455 -0.000000103 0.000001402 9 6 0.000008284 0.000002852 0.000017540 10 1 0.000000646 0.000005421 0.000000571 11 1 -0.000001300 0.000000638 0.000005335 12 1 -0.000002760 -0.000001224 -0.000002174 13 6 0.000003113 -0.000001581 0.000010013 14 1 -0.000000150 -0.000000895 -0.000002797 15 1 -0.000000685 -0.000000120 -0.000002129 16 1 0.000001207 0.000001898 -0.000002770 17 6 0.000004108 -0.000001787 0.000003960 18 1 -0.000000644 -0.000001984 -0.000004919 19 1 -0.000003519 0.000000547 -0.000000010 20 1 -0.000001347 -0.000003525 -0.000000435 21 6 0.000000612 0.000000167 0.000003260 22 1 -0.000000523 0.000004056 -0.000000428 23 1 -0.000002639 0.000000469 -0.000000401 24 1 0.000000118 0.000002262 -0.000004654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045167 RMS 0.000010120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030387 RMS 0.000006755 Search for a local minimum. Step number 27 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02909 0.00001 0.00064 0.00227 0.00402 Eigenvalues --- 0.00418 0.00497 0.00557 0.00953 0.01163 Eigenvalues --- 0.01494 0.02341 0.04758 0.05591 0.05646 Eigenvalues --- 0.05696 0.05708 0.05747 0.05833 0.06532 Eigenvalues --- 0.06817 0.07631 0.07731 0.07989 0.08012 Eigenvalues --- 0.13585 0.14875 0.15184 0.15950 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16016 Eigenvalues --- 0.16023 0.16078 0.16110 0.16161 0.16490 Eigenvalues --- 0.16747 0.17105 0.17377 0.20238 0.29475 Eigenvalues --- 0.29754 0.31129 0.34043 0.34289 0.34433 Eigenvalues --- 0.34474 0.34603 0.34614 0.34646 0.34691 Eigenvalues --- 0.34756 0.34778 0.34816 0.34840 0.34929 Eigenvalues --- 0.35229 0.35572 0.38185 0.41522 0.43924 Eigenvalues --- 0.53386 RFO step: Lambda=-2.90872645D-02 EMin=-2.90871602D-02 I= 1 Eig= -2.91D-02 Dot1= 6.90D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.90D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.36D-06. Quartic linear search produced a step of -0.02246. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06645964 RMS(Int)= 0.00096437 Iteration 2 RMS(Cart)= 0.00171550 RMS(Int)= 0.00007313 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00007313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68955 -0.00003 0.00000 -0.00834 -0.00834 2.68120 R2 2.87192 0.00000 0.00000 -0.00082 -0.00082 2.87110 R3 2.88480 -0.00001 0.00000 -0.00629 -0.00629 2.87851 R4 2.88476 -0.00001 0.00000 -0.00717 -0.00717 2.87759 R5 1.82827 -0.00003 0.00000 -0.00887 -0.00887 1.81941 R6 3.60251 0.00001 0.00000 0.04364 0.04364 3.64615 R7 2.66264 -0.00001 0.00000 -0.00880 -0.00881 2.65383 R8 2.66255 0.00000 0.00000 -0.00808 -0.00809 2.65447 R9 2.05508 0.00000 0.00000 -0.00120 -0.00120 2.05387 R10 2.06761 0.00000 0.00000 -0.00104 -0.00104 2.06657 R11 2.06775 0.00000 0.00000 -0.00033 -0.00033 2.06742 R12 2.06761 0.00000 0.00000 0.00027 0.00027 2.06788 R13 2.05502 0.00000 0.00000 0.00052 0.00052 2.05554 R14 2.06774 0.00000 0.00000 0.00131 0.00132 2.06906 R15 2.05933 0.00000 0.00000 0.00083 0.00083 2.06017 R16 2.06015 0.00000 0.00000 0.00072 0.00072 2.06086 R17 2.05933 0.00000 0.00000 0.00076 0.00076 2.06009 R18 2.06146 0.00000 0.00000 -0.00094 -0.00094 2.06051 R19 2.06337 0.00000 0.00000 -0.00202 -0.00202 2.06135 R20 2.05996 0.00000 0.00000 -0.00166 -0.00166 2.05830 R21 2.05993 0.00000 0.00000 -0.00197 -0.00197 2.05796 R22 2.06339 0.00000 0.00000 -0.00137 -0.00137 2.06202 R23 2.06145 0.00000 0.00000 -0.00116 -0.00116 2.06029 A1 1.84725 0.00000 0.00000 0.00166 0.00166 1.84891 A2 1.91319 0.00000 0.00000 0.00155 0.00155 1.91474 A3 1.91310 0.00000 0.00000 -0.00117 -0.00117 1.91193 A4 1.93237 0.00000 0.00000 -0.00180 -0.00180 1.93057 A5 1.93246 0.00000 0.00000 -0.00093 -0.00093 1.93154 A6 1.92397 0.00000 0.00000 0.00073 0.00073 1.92469 A7 1.88184 0.00000 0.00000 0.01383 0.01382 1.89566 A8 2.04755 -0.00002 0.00000 -0.03445 -0.03470 2.01285 A9 2.05820 0.00003 0.00000 0.05742 0.05757 2.11577 A10 1.96719 0.00000 0.00000 -0.00798 -0.00792 1.95928 A11 1.87565 0.00000 0.00000 0.00016 0.00016 1.87581 A12 1.93280 -0.00001 0.00000 -0.00440 -0.00440 1.92840 A13 1.93539 0.00000 0.00000 0.00213 0.00213 1.93752 A14 1.91066 0.00000 0.00000 -0.00091 -0.00092 1.90975 A15 1.90748 0.00000 0.00000 -0.00015 -0.00016 1.90733 A16 1.90155 0.00000 0.00000 0.00311 0.00312 1.90467 A17 1.93277 -0.00001 0.00000 -0.00528 -0.00528 1.92750 A18 1.87583 0.00000 0.00000 0.00246 0.00246 1.87828 A19 1.93541 0.00000 0.00000 0.00205 0.00205 1.93746 A20 1.91051 0.00000 0.00000 -0.00158 -0.00158 1.90893 A21 1.90149 0.00000 0.00000 0.00270 0.00270 1.90418 A22 1.90752 0.00000 0.00000 -0.00039 -0.00040 1.90712 A23 1.91872 0.00000 0.00000 0.00221 0.00221 1.92094 A24 1.93326 0.00000 0.00000 0.00325 0.00325 1.93651 A25 1.91870 0.00000 0.00000 -0.00173 -0.00173 1.91698 A26 1.90036 0.00000 0.00000 -0.00187 -0.00188 1.89848 A27 1.89178 0.00000 0.00000 -0.00086 -0.00086 1.89092 A28 1.90035 0.00000 0.00000 -0.00112 -0.00112 1.89923 A29 1.93971 0.00000 0.00000 0.00045 0.00044 1.94015 A30 1.91916 0.00000 0.00000 0.00538 0.00538 1.92453 A31 1.91766 0.00000 0.00000 -0.00264 -0.00263 1.91503 A32 1.88932 0.00000 0.00000 -0.00148 -0.00149 1.88783 A33 1.89862 0.00000 0.00000 -0.00125 -0.00125 1.89737 A34 1.89863 0.00000 0.00000 -0.00052 -0.00052 1.89811 A35 1.91773 0.00000 0.00000 -0.00255 -0.00255 1.91518 A36 1.91908 0.00000 0.00000 0.00212 0.00212 1.92120 A37 1.93971 0.00000 0.00000 0.00187 0.00186 1.94157 A38 1.89856 0.00000 0.00000 -0.00055 -0.00054 1.89801 A39 1.89867 0.00000 0.00000 0.00001 0.00001 1.89869 A40 1.88934 0.00000 0.00000 -0.00093 -0.00094 1.88840 A41 3.01957 0.00002 0.00000 0.04900 0.04893 3.06850 A42 3.07390 0.00001 0.00000 0.03905 0.03900 3.11290 D1 -3.14035 0.00000 0.00000 0.00027 0.00027 -3.14007 D2 1.05824 0.00000 0.00000 0.00064 0.00064 1.05888 D3 -1.05568 0.00000 0.00000 -0.00050 -0.00050 -1.05618 D4 1.04046 0.00000 0.00000 -0.00180 -0.00180 1.03866 D5 3.14148 0.00000 0.00000 -0.00061 -0.00060 3.14087 D6 -1.04073 0.00000 0.00000 -0.00104 -0.00104 -1.04177 D7 3.11240 0.00000 0.00000 0.00007 0.00007 3.11246 D8 -1.06978 0.00000 0.00000 0.00126 0.00126 -1.06851 D9 1.03120 0.00000 0.00000 0.00083 0.00083 1.03203 D10 -1.03141 0.00000 0.00000 -0.00089 -0.00089 -1.03230 D11 1.06960 0.00000 0.00000 0.00031 0.00031 1.06991 D12 -3.11261 0.00000 0.00000 -0.00012 -0.00012 -3.11273 D13 3.10083 0.00000 0.00000 -0.00072 -0.00072 3.10011 D14 -1.09071 0.00000 0.00000 0.00123 0.00123 -1.08948 D15 0.99854 0.00000 0.00000 0.00229 0.00229 1.00083 D16 1.06931 0.00000 0.00000 -0.00262 -0.00263 1.06668 D17 -3.12223 0.00000 0.00000 -0.00067 -0.00067 -3.12290 D18 -1.03298 0.00000 0.00000 0.00039 0.00039 -1.03259 D19 -1.07501 0.00000 0.00000 -0.00072 -0.00072 -1.07573 D20 1.01663 0.00000 0.00000 0.00123 0.00123 1.01787 D21 3.10589 0.00000 0.00000 0.00230 0.00230 3.10818 D22 -0.99958 0.00000 0.00000 -0.00056 -0.00056 -1.00014 D23 1.08958 0.00000 0.00000 -0.00150 -0.00150 1.08808 D24 -3.10198 0.00000 0.00000 -0.00009 -0.00009 -3.10207 D25 1.03195 0.00000 0.00000 0.00022 0.00023 1.03217 D26 3.12111 0.00000 0.00000 -0.00072 -0.00072 3.12039 D27 -1.07046 0.00000 0.00000 0.00069 0.00069 -1.06977 D28 -3.10698 0.00000 0.00000 -0.00219 -0.00219 -3.10917 D29 -1.01782 0.00000 0.00000 -0.00313 -0.00313 -1.02095 D30 1.07380 0.00000 0.00000 -0.00172 -0.00172 1.07208 D31 -1.89647 0.00000 0.00000 0.00168 0.00143 -1.89504 D32 1.89724 0.00000 0.00000 0.00396 0.00420 1.90145 D33 0.64069 -0.00001 0.00000 -0.01556 -0.01543 0.62526 D34 2.72686 -0.00001 0.00000 -0.01910 -0.01897 2.70789 D35 -1.44310 -0.00001 0.00000 -0.01670 -0.01657 -1.45967 D36 3.11840 0.00001 0.00000 0.02779 0.02766 -3.13713 D37 -1.07863 0.00001 0.00000 0.02425 0.02412 -1.05451 D38 1.03461 0.00001 0.00000 0.02665 0.02652 1.06113 D39 -2.73187 0.00000 0.00000 -0.01083 -0.01062 -2.74250 D40 -0.64580 -0.00001 0.00000 -0.01428 -0.01408 -0.65987 D41 1.43816 0.00000 0.00000 -0.01206 -0.01185 1.42631 D42 1.07799 0.00000 0.00000 -0.01650 -0.01671 1.06128 D43 -3.11912 0.00000 0.00000 -0.01995 -0.02016 -3.13929 D44 -1.03516 0.00000 0.00000 -0.01773 -0.01794 -1.05310 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.255456 0.000006 NO RMS Displacement 0.066357 0.000004 NO Predicted change in Energy=-2.339292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584194 0.002346 -0.029137 2 8 0 -0.687417 0.000345 -1.128624 3 1 0 0.213692 -0.020073 -0.790176 4 8 0 1.962596 -0.033957 0.024661 5 6 0 2.691135 1.160548 -0.096077 6 1 0 1.983179 1.982639 -0.030993 7 1 0 3.422867 1.245982 0.712126 8 1 0 3.211537 1.207181 -1.057278 9 6 0 2.787368 -1.169132 -0.040641 10 1 0 3.517716 -1.158186 0.774166 11 1 0 2.150127 -2.045169 0.057716 12 1 0 3.318307 -1.214067 -0.997137 13 6 0 -2.979692 0.032712 -0.629133 14 1 0 -3.132641 -0.839873 -1.264524 15 1 0 -3.740269 0.035455 0.152430 16 1 0 -3.100205 0.927413 -1.240218 17 6 0 -1.342297 1.237581 0.828740 18 1 0 -2.047781 1.284681 1.658796 19 1 0 -0.332626 1.219368 1.241204 20 1 0 -1.456489 2.134760 0.221781 21 6 0 -1.381310 -1.261249 0.796054 22 1 0 -1.524078 -2.138354 0.166549 23 1 0 -0.369670 -1.283543 1.204404 24 1 0 -2.085150 -1.307406 1.627406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418832 0.000000 3 H 1.952453 0.962788 0.000000 4 O 3.547383 2.890296 1.929460 0.000000 5 C 4.429937 3.718445 2.830788 1.404347 0.000000 6 H 4.080161 3.502337 2.778183 2.017469 1.086863 7 H 5.212173 4.672730 3.762792 2.059913 1.093582 8 H 5.050518 4.082081 3.250319 2.066609 1.094030 9 C 4.525819 3.824331 2.916495 1.404683 2.332325 10 H 5.293545 4.758776 3.828713 2.060109 2.610956 11 H 4.259697 3.693669 2.927408 2.020206 3.254683 12 H 5.143072 4.187829 3.332730 2.067531 2.616114 13 C 1.519320 2.346287 3.197878 4.985790 5.806414 14 H 2.152488 2.589123 3.477790 5.317230 6.267641 15 H 2.163960 3.310927 4.065144 5.704718 6.533800 16 H 2.149594 2.587171 3.475943 5.306232 5.907878 17 C 1.523244 2.406428 2.573652 3.631207 4.138815 18 H 2.169889 3.357056 3.579680 4.526845 5.054929 19 H 2.159012 2.688490 2.441553 2.884241 3.306798 20 H 2.150920 2.640226 2.908069 4.053681 4.272342 21 C 1.522753 2.403642 2.569178 3.644585 4.821391 22 H 2.150466 2.636572 2.902117 4.074986 5.359081 23 H 2.156433 2.681856 2.432081 2.897019 4.127149 24 H 2.170379 3.355529 3.575836 4.535935 5.645714 6 7 8 9 10 6 H 0.000000 7 H 1.779772 0.000000 8 H 1.778612 1.782402 0.000000 9 C 3.252763 2.608312 2.619224 0.000000 10 H 3.587181 2.406838 3.007141 1.094276 0.000000 11 H 4.032242 3.588842 3.598275 1.087745 1.780544 12 H 3.596517 2.997391 2.424347 1.094897 1.783368 13 C 5.365639 6.653101 6.316170 5.920281 6.753059 14 H 5.971582 7.157696 6.669481 6.054156 6.963105 15 H 6.048391 7.286230 7.152897 6.640658 7.381713 16 H 5.330715 6.816421 6.320587 6.363803 7.225257 17 C 3.514690 4.766597 4.929036 4.858211 5.418709 18 H 4.426192 5.552087 5.919755 5.682248 6.142062 19 H 2.750277 3.792672 4.224247 4.133089 4.549289 20 H 3.452297 4.983821 4.928170 5.384690 5.990938 21 C 4.746220 5.419720 5.533736 4.252813 4.900159 22 H 5.415022 6.018608 5.925910 4.423899 5.172003 23 H 4.210706 4.585211 4.913650 3.395602 3.913130 24 H 5.488714 6.139688 6.448687 5.151983 5.669426 11 12 13 14 15 11 H 0.000000 12 H 1.779912 0.000000 13 C 5.577132 6.430760 0.000000 14 H 5.577517 6.467321 1.090192 0.000000 15 H 6.247778 7.259910 1.090562 1.772898 0.000000 16 H 6.171455 6.770695 1.090155 1.767750 1.773341 17 C 4.854684 5.573655 2.501633 3.450058 2.766365 18 H 5.592298 6.487883 2.769568 3.773123 2.587320 19 H 4.268714 4.925555 3.451561 4.284767 3.768170 20 H 5.523260 5.958110 2.731814 3.723846 3.102828 21 C 3.691981 5.030324 2.502063 2.736914 2.767739 22 H 3.676998 5.065290 2.732298 2.514259 3.104375 23 H 2.871297 4.295670 3.450594 3.731817 3.769263 24 H 4.576658 6.007851 2.772741 3.111122 2.591958 16 17 18 19 20 16 H 0.000000 17 C 2.732587 0.000000 18 H 3.104758 1.090376 0.000000 19 H 3.728564 1.090822 1.766466 0.000000 20 H 2.509369 1.089206 1.771235 1.772070 0.000000 21 C 3.448369 2.499348 2.769525 2.729718 3.445043 22 H 3.723184 3.445066 3.770708 3.721390 4.274006 23 H 4.280225 2.728221 3.101339 2.503456 3.719075 24 H 3.774655 2.768873 2.592547 3.099206 3.770876 21 22 23 24 21 C 0.000000 22 H 1.089024 0.000000 23 H 1.091175 1.772146 0.000000 24 H 1.090260 1.771830 1.767023 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.575012 -0.006617 -0.008621 2 8 0 -0.678124 0.021263 -1.107665 3 1 0 0.223080 0.000910 -0.769465 4 8 0 1.971947 -0.016133 0.045390 5 6 0 2.691078 1.186315 -0.050324 6 1 0 1.976668 2.001284 0.031617 7 1 0 3.422024 1.260704 0.759679 8 1 0 3.211205 1.256985 -1.010207 9 6 0 2.805634 -1.143184 -0.043237 10 1 0 3.535782 -1.143414 0.771823 11 1 0 2.175296 -2.026060 0.036737 12 1 0 3.337017 -1.164075 -1.000313 13 6 0 -2.970638 0.025223 -0.608241 14 1 0 -3.116645 -0.835159 -1.261651 15 1 0 -3.731301 0.005756 0.173001 16 1 0 -3.098119 0.931441 -1.200654 17 6 0 -1.342938 1.212406 0.874781 18 1 0 -2.048864 1.236713 1.705442 19 1 0 -0.333202 1.193576 1.287057 20 1 0 -1.464119 2.121067 0.286547 21 6 0 -1.362284 -1.285437 0.790218 22 1 0 -1.498074 -2.150379 0.142600 23 1 0 -0.350545 -1.308246 1.198295 24 1 0 -2.065831 -1.354378 1.620238 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2009620 0.8588830 0.7978916 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.0079225866 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.62D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009012 0.003528 -0.002876 Ang= -1.16 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678874465 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0054 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 -0.000985700 -0.000277681 0.001016591 2 8 -0.002642697 0.000599507 -0.004429064 3 1 0.004103497 -0.000498779 0.002008039 4 8 -0.003000707 -0.000491849 -0.000113006 5 6 0.000241429 0.002540921 0.000148959 6 1 -0.000155498 0.000616865 -0.000152325 7 1 0.000681537 0.000570385 0.000052382 8 1 0.000343815 -0.000019367 -0.000054920 9 6 0.000420619 -0.002698913 0.000141843 10 1 0.000447384 -0.000491174 -0.000274288 11 1 0.000211742 0.000094164 -0.000126074 12 1 0.000027368 0.000067857 0.000406038 13 6 -0.000798473 0.000232616 -0.000800465 14 1 0.000248759 0.000180405 0.000163765 15 1 0.000436013 0.000029605 0.000015257 16 1 -0.000078973 -0.000199158 0.000055981 17 6 -0.000507275 0.001343818 0.000595188 18 1 -0.000204146 0.000009820 0.000282834 19 1 0.000870936 -0.000230777 0.000092911 20 1 0.000079360 0.000696365 -0.000169422 21 6 -0.000062225 -0.001317622 0.000947335 22 1 0.000006116 -0.000716908 -0.000177596 23 1 0.000609784 -0.000041490 0.000078113 24 1 -0.000292667 0.000001389 0.000291923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429064 RMS 0.001085537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003822780 RMS 0.000824012 Search for a local minimum. Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00000 0.00016 0.00226 0.00396 0.00420 Eigenvalues --- 0.00494 0.00579 0.00935 0.01448 0.01512 Eigenvalues --- 0.01635 0.02278 0.04930 0.05621 0.05636 Eigenvalues --- 0.05677 0.05683 0.05738 0.05832 0.06479 Eigenvalues --- 0.06661 0.07639 0.07802 0.07992 0.08031 Eigenvalues --- 0.14457 0.15197 0.15871 0.15983 0.15988 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16058 0.16106 0.16167 0.16231 0.16655 Eigenvalues --- 0.16763 0.17129 0.17585 0.23620 0.29639 Eigenvalues --- 0.29884 0.31254 0.34325 0.34426 0.34483 Eigenvalues --- 0.34509 0.34604 0.34612 0.34694 0.34725 Eigenvalues --- 0.34780 0.34814 0.34816 0.34847 0.35142 Eigenvalues --- 0.35316 0.36087 0.40556 0.41528 0.47857 Eigenvalues --- 0.56318 Eigenvalue 1 is 1.94D-06 Eigenvector: A8 D40 D41 D39 A42 1 -0.45397 -0.36917 -0.36413 -0.36353 0.31462 A9 A41 D31 D32 R6 1 0.29054 -0.23271 -0.15384 0.14319 0.12655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-1.32512595D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.01676 0.98324 Iteration 1 RMS(Cart)= 0.10115889 RMS(Int)= 0.00264687 Iteration 2 RMS(Cart)= 0.00529065 RMS(Int)= 0.00029878 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00029876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68120 0.00228 0.00820 -0.00212 0.00609 2.68729 R2 2.87110 0.00040 0.00080 0.00041 0.00122 2.87232 R3 2.87851 0.00197 0.00618 0.00059 0.00677 2.88529 R4 2.87759 0.00237 0.00705 -0.00038 0.00667 2.88425 R5 1.81941 0.00382 0.00872 -0.00205 0.00668 1.82609 R6 3.64615 -0.00070 -0.04291 0.03270 -0.01022 3.63593 R7 2.65383 0.00373 0.00866 -0.00297 0.00569 2.65952 R8 2.65447 0.00309 0.00795 -0.00414 0.00381 2.65828 R9 2.05387 0.00056 0.00118 0.00031 0.00150 2.05537 R10 2.06657 0.00054 0.00102 0.00055 0.00158 2.06815 R11 2.06742 0.00021 0.00032 0.00089 0.00121 2.06863 R12 2.06788 0.00009 -0.00026 0.00094 0.00067 2.06855 R13 2.05554 -0.00021 -0.00051 -0.00011 -0.00062 2.05492 R14 2.06906 -0.00034 -0.00129 0.00126 -0.00004 2.06902 R15 2.06017 -0.00028 -0.00082 0.00037 -0.00045 2.05971 R16 2.06086 -0.00029 -0.00070 0.00011 -0.00060 2.06027 R17 2.06009 -0.00019 -0.00075 0.00038 -0.00037 2.05973 R18 2.06051 0.00035 0.00093 -0.00002 0.00090 2.06142 R19 2.06135 0.00085 0.00198 -0.00055 0.00143 2.06278 R20 2.05830 0.00066 0.00163 0.00003 0.00166 2.05996 R21 2.05796 0.00068 0.00194 -0.00047 0.00146 2.05942 R22 2.06202 0.00060 0.00135 -0.00014 0.00121 2.06324 R23 2.06029 0.00041 0.00114 -0.00015 0.00099 2.06128 A1 1.84891 -0.00011 -0.00163 -0.00075 -0.00239 1.84652 A2 1.91474 -0.00015 -0.00152 0.00314 0.00162 1.91636 A3 1.91193 0.00013 0.00115 0.00147 0.00262 1.91455 A4 1.93057 0.00012 0.00177 -0.00229 -0.00052 1.93005 A5 1.93154 0.00002 0.00091 -0.00070 0.00021 1.93175 A6 1.92469 -0.00002 -0.00071 -0.00077 -0.00148 1.92321 A7 1.89566 -0.00254 -0.01359 0.00748 -0.00610 1.88956 A8 2.01285 -0.00077 0.03412 -0.10476 -0.07018 1.94267 A9 2.11577 -0.00081 -0.05661 0.08941 0.03136 2.14713 A10 1.95928 0.00165 0.00778 -0.00355 0.00434 1.96361 A11 1.87581 0.00035 -0.00015 -0.00077 -0.00092 1.87488 A12 1.92840 0.00095 0.00433 0.00239 0.00671 1.93511 A13 1.93752 -0.00019 -0.00210 0.00321 0.00111 1.93863 A14 1.90975 -0.00036 0.00090 -0.00082 0.00008 1.90983 A15 1.90733 -0.00019 0.00015 -0.00229 -0.00214 1.90519 A16 1.90467 -0.00056 -0.00306 -0.00179 -0.00486 1.89981 A17 1.92750 0.00100 0.00519 0.00169 0.00687 1.93437 A18 1.87828 0.00007 -0.00242 0.00253 0.00011 1.87840 A19 1.93746 -0.00018 -0.00202 0.00355 0.00153 1.93899 A20 1.90893 -0.00028 0.00155 -0.00322 -0.00167 1.90726 A21 1.90418 -0.00054 -0.00265 -0.00283 -0.00549 1.89870 A22 1.90712 -0.00008 0.00039 -0.00178 -0.00139 1.90574 A23 1.92094 -0.00026 -0.00217 0.00114 -0.00104 1.91990 A24 1.93651 -0.00045 -0.00319 0.00003 -0.00316 1.93335 A25 1.91698 0.00030 0.00170 -0.00027 0.00143 1.91841 A26 1.89848 0.00031 0.00185 -0.00037 0.00148 1.89996 A27 1.89092 0.00002 0.00085 -0.00029 0.00056 1.89148 A28 1.89923 0.00010 0.00110 -0.00027 0.00083 1.90006 A29 1.94015 0.00005 -0.00043 0.00078 0.00034 1.94050 A30 1.92453 -0.00056 -0.00529 0.00158 -0.00371 1.92083 A31 1.91503 0.00048 0.00259 -0.00143 0.00116 1.91619 A32 1.88783 0.00019 0.00146 -0.00080 0.00067 1.88850 A33 1.89737 -0.00013 0.00123 -0.00077 0.00046 1.89783 A34 1.89811 -0.00004 0.00051 0.00062 0.00113 1.89924 A35 1.91518 0.00043 0.00251 -0.00026 0.00225 1.91743 A36 1.92120 -0.00014 -0.00208 -0.00037 -0.00245 1.91875 A37 1.94157 -0.00009 -0.00183 0.00090 -0.00093 1.94064 A38 1.89801 -0.00018 0.00053 -0.00029 0.00025 1.89826 A39 1.89869 -0.00013 -0.00001 0.00026 0.00025 1.89893 A40 1.88840 0.00010 0.00092 -0.00027 0.00066 1.88906 A41 3.06850 -0.00120 -0.04811 -0.06684 -0.11512 2.95338 A42 3.11290 0.00003 -0.03835 0.07918 0.04071 3.15361 D1 -3.14007 -0.00008 -0.00027 0.02075 0.02048 -3.11959 D2 1.05888 -0.00008 -0.00063 0.02223 0.02161 1.08048 D3 -1.05618 -0.00005 0.00049 0.02027 0.02075 -1.03543 D4 1.03866 0.00014 0.00177 -0.00147 0.00030 1.03896 D5 3.14087 0.00006 0.00059 -0.00116 -0.00057 3.14030 D6 -1.04177 0.00009 0.00102 -0.00165 -0.00063 -1.04241 D7 3.11246 -0.00004 -0.00007 0.00062 0.00056 3.11302 D8 -1.06851 -0.00012 -0.00124 0.00093 -0.00031 -1.06882 D9 1.03203 -0.00009 -0.00082 0.00044 -0.00037 1.03166 D10 -1.03230 0.00004 0.00087 -0.00240 -0.00153 -1.03383 D11 1.06991 -0.00004 -0.00031 -0.00210 -0.00240 1.06751 D12 -3.11273 -0.00001 0.00012 -0.00259 -0.00247 -3.11520 D13 3.10011 0.00003 0.00071 -0.01229 -0.01158 3.08853 D14 -1.08948 -0.00006 -0.00121 -0.01175 -0.01296 -1.10244 D15 1.00083 -0.00015 -0.00225 -0.01089 -0.01315 0.98769 D16 1.06668 0.00018 0.00258 -0.01191 -0.00933 1.05735 D17 -3.12290 0.00009 0.00066 -0.01137 -0.01071 -3.13361 D18 -1.03259 0.00000 -0.00039 -0.01051 -0.01090 -1.04349 D19 -1.07573 0.00009 0.00071 -0.00894 -0.00823 -1.08396 D20 1.01787 -0.00001 -0.00121 -0.00840 -0.00961 1.00825 D21 3.10818 -0.00010 -0.00226 -0.00754 -0.00980 3.09838 D22 -1.00014 -0.00001 0.00055 -0.00230 -0.00175 -1.00189 D23 1.08808 -0.00005 0.00148 -0.00304 -0.00157 1.08651 D24 -3.10207 -0.00007 0.00009 -0.00304 -0.00295 -3.10502 D25 1.03217 -0.00005 -0.00022 -0.00275 -0.00297 1.02920 D26 3.12039 -0.00009 0.00071 -0.00350 -0.00279 3.11760 D27 -1.06977 -0.00011 -0.00068 -0.00349 -0.00417 -1.07394 D28 -3.10917 0.00011 0.00215 -0.00665 -0.00450 -3.11367 D29 -1.02095 0.00007 0.00308 -0.00740 -0.00432 -1.02527 D30 1.07208 0.00004 0.00169 -0.00739 -0.00570 1.06638 D31 -1.89504 0.00050 -0.00141 -0.01529 -0.01735 -1.91239 D32 1.90145 -0.00057 -0.00413 0.01531 0.01180 1.91325 D33 0.62526 -0.00013 0.01517 -0.03067 -0.01641 0.60886 D34 2.70789 0.00018 0.01865 -0.03076 -0.01302 2.69487 D35 -1.45967 -0.00001 0.01629 -0.02926 -0.01387 -1.47354 D36 -3.13713 -0.00032 -0.02719 -0.02149 -0.04778 3.09828 D37 -1.05451 -0.00001 -0.02371 -0.02158 -0.04439 -1.09890 D38 1.06113 -0.00020 -0.02608 -0.02008 -0.04524 1.01588 D39 -2.74250 -0.00015 0.01045 -0.05037 -0.04044 -2.78294 D40 -0.65987 0.00012 0.01384 -0.05177 -0.03844 -0.69832 D41 1.42631 -0.00003 0.01165 -0.05031 -0.03917 1.38714 D42 1.06128 -0.00004 0.01643 0.02054 0.03748 1.09876 D43 -3.13929 0.00024 0.01983 0.01913 0.03948 -3.09981 D44 -1.05310 0.00008 0.01764 0.02060 0.03875 -1.01435 Item Value Threshold Converged? Maximum Force 0.003823 0.000002 NO RMS Force 0.000824 0.000001 NO Maximum Displacement 0.341864 0.000006 NO RMS Displacement 0.103383 0.000004 NO Predicted change in Energy=-1.770595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558340 -0.004024 -0.046034 2 8 0 -0.693754 -0.012565 -1.175040 3 1 0 0.215574 -0.098154 -0.859479 4 8 0 1.912860 -0.064779 0.046105 5 6 0 2.566766 1.167708 -0.138387 6 1 0 1.802273 1.940812 -0.167642 7 1 0 3.257526 1.369904 0.686060 8 1 0 3.125978 1.179647 -1.079367 9 6 0 2.804332 -1.152932 0.044098 10 1 0 3.508394 -1.080886 0.879157 11 1 0 2.215490 -2.061161 0.148322 12 1 0 3.370715 -1.196643 -0.891882 13 6 0 -2.967938 0.099907 -0.605072 14 1 0 -3.173625 -0.748396 -1.257815 15 1 0 -3.703227 0.111674 0.199819 16 1 0 -3.069437 1.014927 -1.188550 17 6 0 -1.241696 1.199332 0.838767 18 1 0 -1.927808 1.257916 1.684805 19 1 0 -0.225296 1.120003 1.228870 20 1 0 -1.324290 2.117308 0.256717 21 6 0 -1.385795 -1.298601 0.743795 22 1 0 -1.585512 -2.154698 0.099688 23 1 0 -0.363089 -1.372361 1.118889 24 1 0 -2.065392 -1.333936 1.596268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422053 0.000000 3 H 1.953797 0.966324 0.000000 4 O 3.472954 2.878951 1.924052 0.000000 5 C 4.289287 3.619210 2.765951 1.407357 0.000000 6 H 3.884700 3.325761 2.674628 2.019979 1.087656 7 H 5.061246 4.581215 3.714480 2.067846 1.094416 8 H 4.940818 4.002609 3.186155 2.070493 1.094671 9 C 4.512319 3.875996 2.937802 1.406700 2.339895 10 H 5.261882 4.797821 3.851140 2.066924 2.641634 11 H 4.302485 3.796279 2.978040 2.021775 3.260551 12 H 5.141340 4.242891 3.341054 2.070332 2.608494 13 C 1.519964 2.347217 3.199796 4.926798 5.656053 14 H 2.152127 2.588061 3.473925 5.295269 6.154402 15 H 2.162029 3.310981 4.064866 5.620960 6.367291 16 H 2.151051 2.588396 3.484040 5.245324 5.735239 17 C 1.526827 2.413370 2.586724 3.489629 3.931947 18 H 2.173662 3.363886 3.592547 4.380137 4.851120 19 H 2.160052 2.698324 2.457534 2.715576 3.109224 20 H 2.155571 2.642700 2.919820 3.909604 4.024694 21 C 1.526281 2.411377 2.564360 3.590295 4.741694 22 H 2.155776 2.647432 2.897116 4.075443 5.323201 23 H 2.158245 2.687099 2.423302 2.835592 4.076364 24 H 2.173230 3.362672 3.572206 4.454240 5.542936 6 7 8 9 10 6 H 0.000000 7 H 1.781153 0.000000 8 H 1.778429 1.780515 0.000000 9 C 3.258867 2.642386 2.608938 0.000000 10 H 3.624541 2.471152 3.015305 1.094631 0.000000 11 H 4.035638 3.625908 3.583162 1.087418 1.779511 12 H 3.581642 3.014942 2.396206 1.094878 1.780149 13 C 5.131782 6.483543 6.206980 5.942233 6.748339 14 H 5.760198 7.044541 6.590462 6.131444 7.023288 15 H 5.813028 7.090251 7.029574 6.631124 7.341060 16 H 5.062912 6.608377 6.198566 6.381239 7.206643 17 C 3.290653 4.505043 4.770346 4.747103 5.269191 18 H 4.220357 5.281830 5.760862 5.558531 5.972551 19 H 2.595189 3.533715 4.069711 3.968446 4.348178 20 H 3.160162 4.662187 4.740170 5.271167 5.828440 21 C 4.635547 5.355809 5.460928 4.250643 4.900899 22 H 5.321819 6.018445 5.891194 4.503039 5.263889 23 H 4.161859 4.562480 4.849605 3.351997 3.889834 24 H 5.366022 6.039263 6.358258 5.114315 5.625422 11 12 13 14 15 11 H 0.000000 12 H 1.778752 0.000000 13 C 5.666193 6.476251 0.000000 14 H 5.722162 6.569872 1.089954 0.000000 15 H 6.305162 7.276273 1.090246 1.773385 0.000000 16 H 6.259393 6.815762 1.089960 1.767756 1.773450 17 C 4.802047 5.478154 2.504659 3.452775 2.765933 18 H 5.526660 6.382674 2.768825 3.773111 2.582860 19 H 4.152689 4.774487 3.453408 4.285694 3.764529 20 H 5.477353 5.860428 2.741198 3.731770 3.112096 21 C 3.728986 5.030927 2.505681 2.739617 2.766817 22 H 3.802464 5.144440 2.736974 2.518452 3.103414 23 H 2.839985 4.244452 3.453238 3.733252 3.768762 24 H 4.577265 5.980050 2.777839 3.117183 2.592752 16 17 18 19 20 16 H 0.000000 17 C 2.735811 0.000000 18 H 3.101376 1.090854 0.000000 19 H 3.734181 1.091578 1.767893 0.000000 20 H 2.519837 1.090084 1.772632 1.774116 0.000000 21 C 3.452683 2.503888 2.777600 2.726116 3.451009 22 H 3.729358 3.451661 3.778319 3.721412 4.282864 23 H 4.283427 2.732037 3.112389 2.498592 3.720892 24 H 3.778952 2.769428 2.597011 3.089135 3.775542 21 22 23 24 21 C 0.000000 22 H 1.089799 0.000000 23 H 1.091817 1.773454 0.000000 24 H 1.090785 1.773044 1.768390 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545397 -0.015423 -0.009564 2 8 0 -0.691564 0.066918 -1.143771 3 1 0 0.221719 -0.028840 -0.842897 4 8 0 1.927010 -0.037257 0.048108 5 6 0 2.563798 1.213591 -0.054533 6 1 0 1.789535 1.976800 -0.022531 7 1 0 3.259820 1.366156 0.776143 8 1 0 3.113831 1.299123 -0.997110 9 6 0 2.831845 -1.110845 -0.038417 10 1 0 3.542881 -1.088669 0.793540 11 1 0 2.255327 -2.031762 0.006494 12 1 0 3.389785 -1.081078 -0.979997 13 6 0 -2.961436 0.109268 -0.547687 14 1 0 -3.162798 -0.693520 -1.256900 15 1 0 -3.689114 0.054679 0.262338 16 1 0 -3.079824 1.061742 -1.064204 17 6 0 -1.235283 1.126593 0.955231 18 1 0 -1.913980 1.116441 1.809182 19 1 0 -0.214308 1.033221 1.329977 20 1 0 -1.334792 2.082160 0.440185 21 6 0 -1.349301 -1.360097 0.685368 22 1 0 -1.544514 -2.171190 -0.015832 23 1 0 -0.322232 -1.446774 1.045482 24 1 0 -2.020257 -1.464296 1.539049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1952003 0.8843444 0.8198764 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8946335450 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.025351 -0.003662 -0.002010 Ang= -2.94 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679067127 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0055 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 -0.000686658 -0.000040523 0.000972406 2 8 -0.000266034 0.000222240 -0.001270472 3 1 0.000516404 -0.000018766 0.001144067 4 8 -0.000540205 -0.000528005 -0.000910401 5 6 0.000388239 0.002081693 0.000021309 6 1 -0.000106518 0.000082363 0.000070264 7 1 -0.000064982 -0.000222590 0.000006287 8 1 -0.000252138 -0.000362998 0.000123334 9 6 0.000993769 -0.001757684 0.000397346 10 1 -0.000112061 0.000203112 -0.000154763 11 1 -0.000042777 0.000070179 0.000094213 12 1 -0.000414135 0.000278454 0.000137937 13 6 -0.000130472 0.000039960 -0.000245299 14 1 0.000125670 0.000078018 0.000096483 15 1 0.000084832 0.000017703 -0.000024240 16 1 -0.000021547 -0.000083739 0.000039675 17 6 0.000206140 0.000085661 -0.000165836 18 1 -0.000074615 -0.000091992 -0.000072593 19 1 0.000156083 -0.000032875 -0.000045293 20 1 -0.000024649 0.000159500 -0.000017905 21 6 0.000210718 -0.000066271 -0.000147657 22 1 0.000011361 -0.000151238 -0.000001659 23 1 0.000095816 -0.000064228 -0.000006325 24 1 -0.000052238 0.000102023 -0.000040877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081693 RMS 0.000469872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001335588 RMS 0.000271608 Search for a local minimum. Step number 29 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 DE= -1.93D-04 DEPred=-1.77D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4090D-02 6.0321D-01 Trust test= 1.09D+00 RLast= 2.01D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00001 0.00013 0.00209 0.00365 0.00414 Eigenvalues --- 0.00477 0.00515 0.00914 0.01419 0.01650 Eigenvalues --- 0.02171 0.02298 0.04539 0.05598 0.05646 Eigenvalues --- 0.05672 0.05703 0.05767 0.05829 0.06451 Eigenvalues --- 0.06826 0.07586 0.07702 0.07904 0.07978 Eigenvalues --- 0.08051 0.14820 0.15883 0.15909 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16032 Eigenvalues --- 0.16039 0.16100 0.16111 0.16282 0.16483 Eigenvalues --- 0.16668 0.17123 0.17621 0.28283 0.29769 Eigenvalues --- 0.30683 0.31995 0.34413 0.34440 0.34526 Eigenvalues --- 0.34543 0.34605 0.34616 0.34727 0.34741 Eigenvalues --- 0.34788 0.34804 0.34816 0.34917 0.35267 Eigenvalues --- 0.35358 0.37741 0.41515 0.42430 0.53580 Eigenvalues --- 1.68792 Eigenvalue 1 is 6.11D-06 Eigenvector: A8 A9 A42 A41 D40 1 0.48024 -0.40275 -0.37455 0.29586 0.25283 D39 D41 D34 D33 D35 1 0.24614 0.24579 0.14331 0.14250 0.13633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-6.63492401D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.01802 0.01495 1.00307 Iteration 1 RMS(Cart)= 0.02610382 RMS(Int)= 0.00051443 Iteration 2 RMS(Cart)= 0.00035381 RMS(Int)= 0.00047364 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00047364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68729 0.00033 0.00217 -0.00161 0.00054 2.68784 R2 2.87232 0.00000 -0.00042 0.00061 0.00019 2.87251 R3 2.88529 -0.00002 -0.00059 0.00075 0.00018 2.88546 R4 2.88425 0.00008 0.00041 -0.00044 -0.00003 2.88422 R5 1.82609 0.00066 0.00209 -0.00191 0.00014 1.82623 R6 3.63593 -0.00024 -0.03337 0.03613 0.00278 3.63871 R7 2.65952 0.00134 0.00304 -0.00260 0.00045 2.65997 R8 2.65828 0.00120 0.00423 -0.00408 0.00016 2.65843 R9 2.05537 0.00013 -0.00032 0.00040 0.00009 2.05546 R10 2.06815 -0.00008 -0.00056 0.00059 0.00003 2.06817 R11 2.06863 -0.00024 -0.00090 0.00101 0.00010 2.06873 R12 2.06855 -0.00018 -0.00095 0.00100 0.00005 2.06860 R13 2.05492 -0.00003 0.00011 -0.00020 -0.00009 2.05483 R14 2.06902 -0.00034 -0.00128 0.00137 0.00009 2.06911 R15 2.05971 -0.00014 -0.00038 0.00040 0.00002 2.05974 R16 2.06027 -0.00007 -0.00011 0.00019 0.00008 2.06035 R17 2.05973 -0.00009 -0.00039 0.00038 0.00000 2.05972 R18 2.06142 -0.00001 0.00003 0.00003 0.00006 2.06148 R19 2.06278 0.00013 0.00057 -0.00068 -0.00011 2.06267 R20 2.05996 0.00015 -0.00003 0.00005 0.00002 2.05998 R21 2.05942 0.00012 0.00048 -0.00055 -0.00006 2.05936 R22 2.06324 0.00009 0.00014 -0.00020 -0.00006 2.06318 R23 2.06128 0.00000 0.00015 -0.00010 0.00006 2.06134 A1 1.84652 0.00007 0.00077 -0.00106 -0.00029 1.84623 A2 1.91636 -0.00017 -0.00321 0.00374 0.00052 1.91688 A3 1.91455 -0.00008 -0.00149 0.00165 0.00016 1.91471 A4 1.93005 0.00006 0.00233 -0.00266 -0.00033 1.92972 A5 1.93175 0.00000 0.00071 -0.00073 -0.00002 1.93173 A6 1.92321 0.00012 0.00078 -0.00084 -0.00004 1.92317 A7 1.88956 -0.00098 -0.00765 0.00956 0.00190 1.89146 A8 1.94267 -0.00057 0.10625 -0.11839 -0.01311 1.92956 A9 2.14713 -0.00004 -0.08967 0.11381 0.02537 2.17250 A10 1.96361 0.00082 0.00352 -0.00469 -0.00247 1.96114 A11 1.87488 0.00012 0.00078 -0.00109 -0.00031 1.87458 A12 1.93511 -0.00022 -0.00242 0.00246 0.00004 1.93515 A13 1.93863 -0.00054 -0.00327 0.00364 0.00037 1.93900 A14 1.90983 0.00012 0.00083 -0.00072 0.00011 1.90994 A15 1.90519 0.00023 0.00233 -0.00247 -0.00014 1.90505 A16 1.89981 0.00030 0.00182 -0.00191 -0.00009 1.89972 A17 1.93437 -0.00015 -0.00170 0.00159 -0.00011 1.93426 A18 1.87840 0.00003 -0.00258 0.00290 0.00032 1.87872 A19 1.93899 -0.00053 -0.00362 0.00403 0.00042 1.93942 A20 1.90726 0.00015 0.00329 -0.00363 -0.00034 1.90692 A21 1.89870 0.00028 0.00288 -0.00316 -0.00027 1.89842 A22 1.90574 0.00023 0.00181 -0.00184 -0.00003 1.90571 A23 1.91990 -0.00015 -0.00116 0.00132 0.00016 1.92006 A24 1.93335 -0.00005 -0.00004 0.00020 0.00016 1.93351 A25 1.91841 0.00008 0.00028 -0.00045 -0.00017 1.91823 A26 1.89996 0.00009 0.00038 -0.00045 -0.00007 1.89989 A27 1.89148 0.00003 0.00029 -0.00033 -0.00004 1.89144 A28 1.90006 0.00000 0.00028 -0.00032 -0.00004 1.90002 A29 1.94050 -0.00020 -0.00079 0.00073 -0.00006 1.94043 A30 1.92083 -0.00008 -0.00162 0.00196 0.00033 1.92116 A31 1.91619 0.00014 0.00146 -0.00181 -0.00035 1.91584 A32 1.88850 0.00014 0.00081 -0.00089 -0.00008 1.88842 A33 1.89783 0.00002 0.00078 -0.00084 -0.00005 1.89778 A34 1.89924 -0.00001 -0.00063 0.00085 0.00021 1.89945 A35 1.91743 0.00015 0.00027 -0.00044 -0.00017 1.91725 A36 1.91875 0.00006 0.00037 -0.00044 -0.00007 1.91868 A37 1.94064 -0.00021 -0.00092 0.00095 0.00003 1.94067 A38 1.89826 -0.00009 0.00030 -0.00029 0.00001 1.89827 A39 1.89893 0.00001 -0.00026 0.00041 0.00014 1.89908 A40 1.88906 0.00007 0.00027 -0.00020 0.00008 1.88913 A41 2.95338 0.00038 0.06812 -0.08120 -0.01244 2.94095 A42 3.15361 0.00027 -0.08057 0.09608 0.01599 3.16959 D1 -3.11959 0.00006 -0.02112 0.02427 0.00315 -3.11644 D2 1.08048 0.00004 -0.02264 0.02606 0.00344 1.08392 D3 -1.03543 0.00006 -0.02063 0.02366 0.00305 -1.03238 D4 1.03896 0.00004 0.00150 -0.00165 -0.00014 1.03883 D5 3.14030 0.00002 0.00119 -0.00121 -0.00002 3.14028 D6 -1.04241 0.00004 0.00169 -0.00178 -0.00008 -1.04249 D7 3.11302 -0.00010 -0.00064 0.00078 0.00014 3.11316 D8 -1.06882 -0.00012 -0.00095 0.00122 0.00025 -1.06857 D9 1.03166 -0.00010 -0.00045 0.00065 0.00019 1.03185 D10 -1.03383 0.00009 0.00245 -0.00260 -0.00015 -1.03398 D11 1.06751 0.00007 0.00214 -0.00217 -0.00004 1.06747 D12 -3.11520 0.00009 0.00264 -0.00274 -0.00010 -3.11530 D13 3.08853 0.00006 0.01252 -0.01459 -0.00208 3.08645 D14 -1.10244 0.00006 0.01196 -0.01395 -0.00199 -1.10444 D15 0.98769 0.00008 0.01108 -0.01282 -0.00174 0.98595 D16 1.05735 0.00004 0.01213 -0.01397 -0.00184 1.05552 D17 -3.13361 0.00004 0.01158 -0.01333 -0.00176 -3.13537 D18 -1.04349 0.00006 0.01070 -0.01220 -0.00150 -1.04499 D19 -1.08396 -0.00007 0.00910 -0.01067 -0.00156 -1.08552 D20 1.00825 -0.00008 0.00855 -0.01003 -0.00148 1.00678 D21 3.09838 -0.00006 0.00767 -0.00890 -0.00122 3.09716 D22 -1.00189 -0.00009 0.00234 -0.00269 -0.00036 -1.00224 D23 1.08651 -0.00007 0.00310 -0.00360 -0.00050 1.08602 D24 -3.10502 -0.00008 0.00309 -0.00352 -0.00043 -3.10545 D25 1.02920 -0.00006 0.00280 -0.00342 -0.00062 1.02858 D26 3.11760 -0.00003 0.00356 -0.00433 -0.00076 3.11683 D27 -1.07394 -0.00004 0.00355 -0.00425 -0.00070 -1.07464 D28 -3.11367 0.00010 0.00678 -0.00786 -0.00108 -3.11475 D29 -1.02527 0.00012 0.00754 -0.00877 -0.00123 -1.02649 D30 1.06638 0.00011 0.00753 -0.00869 -0.00116 1.06522 D31 -1.91239 0.00031 0.01622 -0.01380 0.00476 -1.90763 D32 1.91325 -0.00011 -0.01623 0.01200 -0.00645 1.90680 D33 0.60886 -0.00009 0.03218 -0.05595 -0.02257 0.58629 D34 2.69487 0.00000 0.03228 -0.05608 -0.02260 2.67227 D35 -1.47354 -0.00013 0.03074 -0.05437 -0.02243 -1.49597 D36 3.09828 0.00014 0.02090 -0.02012 -0.00043 3.09785 D37 -1.09890 0.00024 0.02100 -0.02026 -0.00046 -1.09935 D38 1.01588 0.00010 0.01946 -0.01854 -0.00028 1.01560 D39 -2.78294 -0.00012 0.05182 -0.04482 0.00733 -2.77561 D40 -0.69832 -0.00001 0.05326 -0.04653 0.00705 -0.69127 D41 1.38714 -0.00001 0.05177 -0.04463 0.00746 1.39460 D42 1.09876 -0.00022 -0.02140 0.02205 0.00034 1.09909 D43 -3.09981 -0.00011 -0.01996 0.02034 0.00006 -3.09975 D44 -1.01435 -0.00011 -0.02145 0.02225 0.00047 -1.01388 Item Value Threshold Converged? Maximum Force 0.001336 0.000002 NO RMS Force 0.000272 0.000001 NO Maximum Displacement 0.076296 0.000006 NO RMS Displacement 0.026172 0.000004 NO Predicted change in Energy=-4.076194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558994 -0.005270 -0.045901 2 8 0 -0.697120 -0.015825 -1.177323 3 1 0 0.212323 -0.117025 -0.866522 4 8 0 1.912435 -0.077171 0.036624 5 6 0 2.545877 1.164853 -0.156883 6 1 0 1.767365 1.922799 -0.207188 7 1 0 3.221648 1.391580 0.673602 8 1 0 3.117363 1.174488 -1.090551 9 6 0 2.826516 -1.146239 0.060847 10 1 0 3.517911 -1.048078 0.903825 11 1 0 2.255864 -2.065351 0.170193 12 1 0 3.406214 -1.190767 -0.866964 13 6 0 -2.968570 0.118974 -0.601116 14 1 0 -3.185603 -0.722116 -1.259516 15 1 0 -3.702119 0.133574 0.205374 16 1 0 -3.060511 1.039298 -1.177794 17 6 0 -1.227088 1.188111 0.846941 18 1 0 -1.912060 1.249322 1.693759 19 1 0 -0.211615 1.093975 1.235996 20 1 0 -1.299086 2.110817 0.270975 21 6 0 -1.399867 -1.307301 0.734401 22 1 0 -1.611545 -2.156274 0.084764 23 1 0 -0.377098 -1.395897 1.106014 24 1 0 -2.077533 -1.340475 1.588534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422341 0.000000 3 H 1.955370 0.966398 0.000000 4 O 3.473154 2.878750 1.925524 0.000000 5 C 4.269833 3.598934 2.755408 1.407593 0.000000 6 H 3.848134 3.282242 2.648351 2.019993 1.087701 7 H 5.032238 4.556693 3.701879 2.068094 1.094430 8 H 4.934718 3.996830 3.187076 2.070997 1.094726 9 C 4.532759 3.902167 2.958597 1.406782 2.338228 10 H 5.269193 4.812817 3.863665 2.066943 2.639511 11 H 4.340942 3.838811 3.007792 2.022039 3.259648 12 H 5.170381 4.279504 3.369549 2.070735 2.606404 13 C 1.520067 2.347269 3.200658 4.926397 5.630304 14 H 2.152344 2.588078 3.473684 5.299615 6.134029 15 H 2.162267 3.311222 4.066278 5.621041 6.342887 16 H 2.151013 2.588224 3.485027 5.239418 5.699965 17 C 1.526921 2.414120 2.590606 3.480540 3.904288 18 H 2.173724 3.364489 3.596518 4.374064 4.827547 19 H 2.160332 2.700274 2.463093 2.705858 3.090129 20 H 2.155409 2.642449 2.922591 3.893081 3.982669 21 C 1.526262 2.411732 2.564930 3.601590 4.740762 22 H 2.155609 2.647746 2.896545 4.091872 5.326578 23 H 2.158155 2.687125 2.423599 2.850367 4.086091 24 H 2.173254 3.363065 3.573173 4.463653 5.540674 6 7 8 9 10 6 H 0.000000 7 H 1.781270 0.000000 8 H 1.778425 1.780517 0.000000 9 C 3.257704 2.640478 2.606929 0.000000 10 H 3.622827 2.468341 3.012935 1.094658 0.000000 11 H 4.035640 3.624436 3.581649 1.087368 1.779276 12 H 3.579864 3.012628 2.393294 1.094927 1.780036 13 C 5.083114 6.446955 6.196147 5.968415 6.760274 14 H 5.712693 7.018370 6.584302 6.169993 7.051482 15 H 5.769470 7.052685 7.019135 6.654463 7.349352 16 H 5.003102 6.558756 6.179969 6.400616 7.208739 17 C 3.258482 4.456759 4.756923 4.743294 5.245836 18 H 4.195871 5.236020 5.749181 5.555107 5.948666 19 H 2.585748 3.491726 4.062192 3.953451 4.313710 20 H 3.109198 4.595263 4.715452 5.260528 5.795048 21 C 4.620768 5.352201 5.467640 4.282747 4.927519 22 H 5.304819 6.024430 5.902365 4.551607 5.311335 23 H 4.163769 4.572525 4.862411 3.379031 3.915732 24 H 5.353206 6.031794 6.363134 5.140160 5.644760 11 12 13 14 15 11 H 0.000000 12 H 1.778734 0.000000 13 C 5.714972 6.513368 0.000000 14 H 5.784281 6.620104 1.089966 0.000000 15 H 6.350911 7.309732 1.090291 1.773386 0.000000 16 H 6.302361 6.847505 1.089957 1.767741 1.773457 17 C 4.813934 5.483066 2.504532 3.452812 2.765761 18 H 5.538944 6.387125 2.767735 3.772309 2.581569 19 H 4.147979 4.767722 3.453464 4.286067 3.764063 20 H 5.485272 5.859625 2.741379 3.731871 3.112613 21 C 3.775889 5.067184 2.505733 2.739891 2.767012 22 H 3.869421 5.197682 2.736549 2.518245 3.102974 23 H 2.873399 4.271788 3.453239 3.733285 3.769111 24 H 4.616867 6.010271 2.778221 3.117945 2.593305 16 17 18 19 20 16 H 0.000000 17 C 2.735532 0.000000 18 H 3.099817 1.090887 0.000000 19 H 3.734378 1.091518 1.767821 0.000000 20 H 2.519861 1.090095 1.772633 1.774212 0.000000 21 C 3.452645 2.503917 2.778315 2.725742 3.450863 22 H 3.728972 3.451613 3.778526 3.721459 4.282566 23 H 4.283300 2.732527 3.114279 2.498749 3.720806 24 H 3.779172 2.768928 2.597211 3.087471 3.775362 21 22 23 24 21 C 0.000000 22 H 1.089766 0.000000 23 H 1.091788 1.773410 0.000000 24 H 1.090814 1.773132 1.768438 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545657 -0.018082 -0.009218 2 8 0 -0.694186 0.079745 -1.144332 3 1 0 0.219439 -0.033600 -0.850450 4 8 0 1.927059 -0.044448 0.039243 5 6 0 2.540842 1.218857 -0.053764 6 1 0 1.751127 1.966547 -0.033688 7 1 0 3.220925 1.384910 0.787479 8 1 0 3.103500 1.315760 -0.987815 9 6 0 2.856539 -1.097878 -0.034169 10 1 0 3.554200 -1.060738 0.808544 11 1 0 2.300137 -2.031418 0.001741 12 1 0 3.428236 -1.055310 -0.967022 13 6 0 -2.961925 0.131303 -0.540698 14 1 0 -3.172954 -0.654461 -1.266004 15 1 0 -3.688141 0.066828 0.269972 16 1 0 -3.072346 1.095476 -1.036868 17 6 0 -1.222654 1.100646 0.978510 18 1 0 -1.900596 1.079942 1.832911 19 1 0 -0.202394 0.989337 1.350115 20 1 0 -1.313163 2.067432 0.483091 21 6 0 -1.360715 -1.378714 0.657081 22 1 0 -1.566197 -2.172990 -0.060201 23 1 0 -0.333401 -1.482923 1.011716 24 1 0 -2.029934 -1.493963 1.510743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1998938 0.8835822 0.8195398 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8855421392 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007029 -0.000116 -0.000745 Ang= -0.81 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679072400 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0055 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 -0.000607804 -0.000048453 0.000950955 2 8 -0.000286474 0.000256476 -0.001220019 3 1 0.000319899 -0.000012960 0.001277207 4 8 -0.000008360 -0.000540676 -0.001043126 5 6 0.000108773 0.002274973 0.000009444 6 1 -0.000096312 0.000097589 0.000071030 7 1 -0.000070302 -0.000245178 0.000014115 8 1 -0.000289727 -0.000432489 0.000155147 9 6 0.000863395 -0.001896410 0.000503252 10 1 -0.000114490 0.000206785 -0.000170873 11 1 -0.000051791 0.000048169 0.000093859 12 1 -0.000479779 0.000312490 0.000139559 13 6 -0.000099637 0.000040130 -0.000252247 14 1 0.000144052 0.000081233 0.000102880 15 1 0.000125261 0.000020221 -0.000033804 16 1 -0.000038487 -0.000084358 0.000033264 17 6 0.000210600 0.000054755 -0.000209660 18 1 -0.000077494 -0.000096754 -0.000106410 19 1 0.000172012 -0.000030417 -0.000059789 20 1 -0.000022534 0.000186406 -0.000003558 21 6 0.000208474 -0.000035838 -0.000200370 22 1 0.000018121 -0.000175902 0.000012913 23 1 0.000109329 -0.000088303 -0.000001183 24 1 -0.000036725 0.000108512 -0.000062587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274973 RMS 0.000487625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303521 RMS 0.000305693 Search for a local minimum. Step number 30 out of a maximum of 119 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 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 30 DE= -5.27D-06 DEPred=-4.08D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 1.4142D-01 1.6586D-01 Trust test= 1.29D+00 RLast= 5.53D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00001 0.00015 0.00217 0.00385 0.00403 Eigenvalues --- 0.00421 0.00502 0.00680 0.01078 0.01373 Eigenvalues --- 0.01921 0.02281 0.04594 0.05596 0.05633 Eigenvalues --- 0.05681 0.05701 0.05748 0.05829 0.06430 Eigenvalues --- 0.06661 0.07596 0.07730 0.07970 0.08038 Eigenvalues --- 0.10179 0.12397 0.15294 0.15698 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16027 0.16050 0.16105 0.16177 0.16314 Eigenvalues --- 0.16557 0.16910 0.17202 0.23343 0.29081 Eigenvalues --- 0.29827 0.30516 0.32626 0.34424 0.34433 Eigenvalues --- 0.34494 0.34566 0.34605 0.34612 0.34706 Eigenvalues --- 0.34737 0.34783 0.34796 0.34821 0.35100 Eigenvalues --- 0.35348 0.35598 0.36764 0.41474 0.52523 Eigenvalues --- 1.06091 Eigenvalue 1 is 1.30D-05 Eigenvector: D40 D39 D41 A8 D35 1 0.43758 0.43461 0.43446 0.33637 -0.21420 D34 D33 D32 A42 A41 1 -0.21051 -0.21043 -0.20380 -0.20190 0.16763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-1.32806049D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57167 -0.45836 0.02512 0.86158 Iteration 1 RMS(Cart)= 0.04346775 RMS(Int)= 0.00070940 Iteration 2 RMS(Cart)= 0.00091775 RMS(Int)= 0.00048500 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00048500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68784 0.00006 0.00156 -0.00128 0.00027 2.68810 R2 2.87251 -0.00006 -0.00046 0.00045 -0.00001 2.87250 R3 2.88546 -0.00006 -0.00066 0.00023 -0.00042 2.88504 R4 2.88422 0.00007 0.00028 -0.00037 -0.00009 2.88413 R5 1.82623 0.00052 0.00166 -0.00128 0.00033 1.82656 R6 3.63871 -0.00023 -0.02973 0.02173 -0.00797 3.63074 R7 2.65997 0.00130 0.00235 -0.00244 -0.00009 2.65988 R8 2.65843 0.00116 0.00352 -0.00348 0.00004 2.65848 R9 2.05546 0.00013 -0.00033 0.00054 0.00021 2.05566 R10 2.06817 -0.00008 -0.00051 0.00040 -0.00011 2.06806 R11 2.06873 -0.00029 -0.00083 0.00068 -0.00015 2.06858 R12 2.06860 -0.00019 -0.00085 0.00044 -0.00040 2.06820 R13 2.05483 0.00000 0.00014 -0.00011 0.00003 2.05486 R14 2.06911 -0.00038 -0.00114 0.00062 -0.00052 2.06859 R15 2.05974 -0.00015 -0.00033 -0.00003 -0.00035 2.05938 R16 2.06035 -0.00011 -0.00012 0.00003 -0.00009 2.06026 R17 2.05972 -0.00009 -0.00033 -0.00009 -0.00041 2.05931 R18 2.06148 -0.00004 -0.00001 0.00010 0.00008 2.06156 R19 2.06267 0.00014 0.00052 -0.00022 0.00030 2.06297 R20 2.05998 0.00016 -0.00005 0.00005 -0.00001 2.05997 R21 2.05936 0.00013 0.00042 -0.00025 0.00017 2.05953 R22 2.06318 0.00011 0.00013 0.00000 0.00013 2.06331 R23 2.06134 -0.00003 0.00009 0.00006 0.00015 2.06149 A1 1.84623 0.00008 0.00081 0.00065 0.00146 1.84769 A2 1.91688 -0.00019 -0.00300 0.00185 -0.00116 1.91572 A3 1.91471 -0.00010 -0.00138 0.00044 -0.00093 1.91378 A4 1.92972 0.00006 0.00215 -0.00177 0.00038 1.93010 A5 1.93173 0.00000 0.00062 -0.00064 -0.00003 1.93170 A6 1.92317 0.00015 0.00071 -0.00044 0.00028 1.92345 A7 1.89146 -0.00120 -0.00731 0.00627 -0.00105 1.89041 A8 1.92956 -0.00079 0.09774 -0.07291 0.02398 1.95354 A9 2.17250 -0.00021 -0.08828 0.04997 -0.03744 2.13506 A10 1.96114 0.00127 0.00403 0.00386 0.00634 1.96749 A11 1.87458 0.00018 0.00082 0.00031 0.00112 1.87570 A12 1.93515 -0.00024 -0.00218 0.00161 -0.00057 1.93458 A13 1.93900 -0.00065 -0.00298 0.00173 -0.00125 1.93775 A14 1.90994 0.00012 0.00067 -0.00081 -0.00015 1.90979 A15 1.90505 0.00025 0.00209 -0.00176 0.00033 1.90538 A16 1.89972 0.00035 0.00166 -0.00113 0.00053 1.90025 A17 1.93426 -0.00014 -0.00150 0.00122 -0.00028 1.93398 A18 1.87872 0.00006 -0.00236 0.00235 0.00000 1.87872 A19 1.93942 -0.00062 -0.00331 0.00192 -0.00138 1.93804 A20 1.90692 0.00015 0.00299 -0.00230 0.00069 1.90761 A21 1.89842 0.00031 0.00266 -0.00179 0.00088 1.89930 A22 1.90571 0.00025 0.00158 -0.00148 0.00011 1.90582 A23 1.92006 -0.00017 -0.00106 0.00069 -0.00037 1.91969 A24 1.93351 -0.00008 -0.00007 0.00058 0.00052 1.93402 A25 1.91823 0.00011 0.00030 -0.00017 0.00013 1.91836 A26 1.89989 0.00011 0.00034 -0.00048 -0.00014 1.89975 A27 1.89144 0.00003 0.00026 -0.00024 0.00002 1.89146 A28 1.90002 0.00000 0.00025 -0.00041 -0.00016 1.89985 A29 1.94043 -0.00022 -0.00066 0.00059 -0.00007 1.94037 A30 1.92116 -0.00008 -0.00149 0.00125 -0.00024 1.92092 A31 1.91584 0.00017 0.00139 -0.00080 0.00059 1.91643 A32 1.88842 0.00016 0.00072 -0.00062 0.00010 1.88852 A33 1.89778 0.00001 0.00069 -0.00068 0.00001 1.89778 A34 1.89945 -0.00003 -0.00065 0.00024 -0.00041 1.89905 A35 1.91725 0.00019 0.00028 -0.00003 0.00025 1.91750 A36 1.91868 0.00008 0.00038 -0.00029 0.00009 1.91877 A37 1.94067 -0.00023 -0.00079 0.00098 0.00019 1.94086 A38 1.89827 -0.00012 0.00025 -0.00050 -0.00026 1.89801 A39 1.89908 0.00000 -0.00029 0.00013 -0.00016 1.89891 A40 1.88913 0.00007 0.00019 -0.00032 -0.00013 1.88900 A41 2.94095 0.00052 0.06525 -0.03808 0.02791 2.96886 A42 3.16959 0.00031 -0.07655 0.04991 -0.02612 3.14347 D1 -3.11644 0.00008 -0.01975 0.01185 -0.00789 -3.12432 D2 1.08392 0.00007 -0.02118 0.01260 -0.00856 1.07536 D3 -1.03238 0.00007 -0.01928 0.01169 -0.00758 -1.03995 D4 1.03883 0.00004 0.00134 -0.00145 -0.00010 1.03872 D5 3.14028 0.00002 0.00103 -0.00123 -0.00019 3.14009 D6 -1.04249 0.00004 0.00149 -0.00148 0.00002 -1.04247 D7 3.11316 -0.00011 -0.00061 0.00019 -0.00043 3.11274 D8 -1.06857 -0.00014 -0.00092 0.00042 -0.00051 -1.06908 D9 1.03185 -0.00012 -0.00047 0.00017 -0.00030 1.03155 D10 -1.03398 0.00011 0.00219 -0.00202 0.00017 -1.03381 D11 1.06747 0.00009 0.00188 -0.00179 0.00009 1.06756 D12 -3.11530 0.00011 0.00234 -0.00204 0.00030 -3.11500 D13 3.08645 0.00007 0.01178 -0.00685 0.00493 3.09138 D14 -1.10444 0.00007 0.01129 -0.00643 0.00486 -1.09958 D15 0.98595 0.00009 0.01043 -0.00585 0.00457 0.99052 D16 1.05552 0.00005 0.01132 -0.00770 0.00362 1.05913 D17 -3.13537 0.00005 0.01083 -0.00728 0.00355 -3.13183 D18 -1.04499 0.00007 0.00997 -0.00670 0.00326 -1.04172 D19 -1.08552 -0.00009 0.00859 -0.00539 0.00320 -1.08232 D20 1.00678 -0.00009 0.00810 -0.00497 0.00313 1.00991 D21 3.09716 -0.00006 0.00724 -0.00439 0.00285 3.10001 D22 -1.00224 -0.00010 0.00218 -0.00314 -0.00096 -1.00320 D23 1.08602 -0.00008 0.00290 -0.00395 -0.00106 1.08496 D24 -3.10545 -0.00009 0.00288 -0.00391 -0.00104 -3.10649 D25 1.02858 -0.00007 0.00271 -0.00246 0.00025 1.02882 D26 3.11683 -0.00004 0.00342 -0.00328 0.00014 3.11698 D27 -1.07464 -0.00005 0.00340 -0.00324 0.00016 -1.07447 D28 -3.11475 0.00011 0.00634 -0.00544 0.00090 -3.11385 D29 -1.02649 0.00013 0.00705 -0.00625 0.00080 -1.02569 D30 1.06522 0.00012 0.00703 -0.00621 0.00082 1.06604 D31 -1.90763 0.00040 0.01211 -0.01359 0.00124 -1.90639 D32 1.90680 -0.00018 -0.01132 0.02226 0.00831 1.91511 D33 0.58629 -0.00009 0.03751 -0.01139 0.02716 0.61345 D34 2.67227 0.00003 0.03757 -0.01126 0.02735 2.69962 D35 -1.49597 -0.00013 0.03618 -0.01043 0.02679 -1.46917 D36 3.09785 0.00013 0.01872 -0.01442 0.00326 3.10111 D37 -1.09935 0.00025 0.01878 -0.01430 0.00344 -1.09591 D38 1.01560 0.00009 0.01739 -0.01347 0.00288 1.01848 D39 -2.77561 -0.00012 0.04187 -0.04463 -0.00263 -2.77824 D40 -0.69127 0.00002 0.04320 -0.04527 -0.00195 -0.69322 D41 1.39460 0.00000 0.04175 -0.04449 -0.00262 1.39197 D42 1.09909 -0.00026 -0.01898 0.01464 -0.00446 1.09463 D43 -3.09975 -0.00012 -0.01766 0.01400 -0.00378 -3.10353 D44 -1.01388 -0.00013 -0.01910 0.01477 -0.00445 -1.01834 Item Value Threshold Converged? Maximum Force 0.001304 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.124770 0.000006 NO RMS Displacement 0.043659 0.000004 NO Predicted change in Energy=-3.615516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560064 -0.003538 -0.044627 2 8 0 -0.690475 -0.013131 -1.170316 3 1 0 0.218892 -0.086203 -0.850977 4 8 0 1.918162 -0.058805 0.045205 5 6 0 2.583047 1.169925 -0.126080 6 1 0 1.826410 1.951337 -0.141163 7 1 0 3.279751 1.353814 0.697594 8 1 0 3.137538 1.188221 -1.069719 9 6 0 2.795395 -1.158478 0.028427 10 1 0 3.504535 -1.102869 0.860194 11 1 0 2.195589 -2.060074 0.127233 12 1 0 3.355597 -1.200053 -0.911097 13 6 0 -2.968749 0.087247 -0.608503 14 1 0 -3.166309 -0.766249 -1.256678 15 1 0 -3.707065 0.098705 0.193611 16 1 0 -3.074734 0.997815 -1.197711 17 6 0 -1.254298 1.207273 0.833583 18 1 0 -1.942292 1.265247 1.678233 19 1 0 -0.237837 1.138284 1.225767 20 1 0 -1.343102 2.121333 0.246295 21 6 0 -1.380957 -1.292172 0.753295 22 1 0 -1.573136 -2.153489 0.113772 23 1 0 -0.358699 -1.356941 1.131380 24 1 0 -2.062491 -1.327196 1.604373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422482 0.000000 3 H 1.954921 0.966574 0.000000 4 O 3.479825 2.878292 1.921305 0.000000 5 C 4.306857 3.634005 2.773547 1.407547 0.000000 6 H 3.911401 3.354549 2.690636 2.020847 1.087811 7 H 5.081053 4.595685 3.720293 2.067614 1.094372 8 H 4.953642 4.013358 3.192256 2.070026 1.094646 9 C 4.506579 3.860064 2.926003 1.406805 2.343165 10 H 5.260931 4.786294 3.841505 2.066605 2.643382 11 H 4.285301 3.768683 2.959796 2.022071 3.263002 12 H 5.132850 4.224533 3.329144 2.069584 2.613403 13 C 1.520063 2.348668 3.201551 4.932602 5.676915 14 H 2.151934 2.589285 3.476584 5.295963 6.171071 15 H 2.162596 3.312495 4.066754 5.629388 6.388679 16 H 2.150938 2.589875 3.484722 5.252646 5.760946 17 C 1.526698 2.413067 2.584784 3.505566 3.955700 18 H 2.173513 3.363856 3.590826 4.395793 4.872712 19 H 2.160079 2.696637 2.453738 2.734059 3.128239 20 H 2.155640 2.643605 2.918397 3.928012 4.056906 21 C 1.526217 2.411015 2.566625 3.592600 4.748531 22 H 2.155818 2.647472 2.900996 4.072047 5.326956 23 H 2.158233 2.685834 2.424484 2.837081 4.076779 24 H 2.173409 3.362751 3.574005 4.459307 5.550775 6 7 8 9 10 6 H 0.000000 7 H 1.781221 0.000000 8 H 1.778657 1.780742 0.000000 9 C 3.261693 2.644616 2.613423 0.000000 10 H 3.625878 2.472298 3.018003 1.094444 0.000000 11 H 4.037295 3.627030 3.587670 1.087385 1.779554 12 H 3.586429 3.019250 2.403448 1.094650 1.780196 13 C 5.165925 6.507982 6.221864 5.931515 6.743653 14 H 5.792831 7.061553 6.602529 6.111240 7.006755 15 H 5.844969 7.116522 7.044972 6.624937 7.341341 16 H 5.103597 6.640661 6.216506 6.372709 7.206567 17 C 3.315799 4.538454 4.786558 4.758684 5.289986 18 H 4.240759 5.314059 5.775971 5.571533 5.995422 19 H 2.605891 3.563544 4.082267 3.988639 4.377415 20 H 3.197628 4.707815 4.762218 5.285053 5.854223 21 C 4.648399 5.359714 5.467405 4.240900 4.890327 22 H 5.335869 6.016023 5.895602 4.481227 5.238672 23 H 4.163985 4.557924 4.852459 3.347268 3.881066 24 H 5.377660 6.045627 6.365405 5.109905 5.621023 11 12 13 14 15 11 H 0.000000 12 H 1.778590 0.000000 13 C 5.641160 6.461119 0.000000 14 H 5.686751 6.545446 1.089779 0.000000 15 H 6.285384 7.265559 1.090243 1.773105 0.000000 16 H 6.235580 6.801612 1.089739 1.767424 1.773138 17 C 4.803770 5.485459 2.504678 3.452501 2.766686 18 H 5.530408 6.391397 2.769559 3.773446 2.584443 19 H 4.166273 4.790279 3.453564 4.285525 3.765848 20 H 5.479112 5.869321 2.740605 3.731105 3.111611 21 C 3.711241 5.021318 2.505669 2.739355 2.767411 22 H 3.769906 5.123652 2.736844 2.518088 3.103611 23 H 2.833213 4.241736 3.453293 3.732882 3.769598 24 H 4.566212 5.974900 2.778269 3.117482 2.593852 16 17 18 19 20 16 H 0.000000 17 C 2.735692 0.000000 18 H 3.102417 1.090931 0.000000 19 H 3.733759 1.091678 1.768053 0.000000 20 H 2.519126 1.090091 1.772670 1.774080 0.000000 21 C 3.452440 2.503940 2.776868 2.727099 3.451159 22 H 3.729008 3.451739 3.777772 3.722274 4.283057 23 H 4.283268 2.732393 3.111701 2.499932 3.721668 24 H 3.779152 2.769626 2.596279 3.090517 3.775480 21 22 23 24 21 C 0.000000 22 H 1.089857 0.000000 23 H 1.091858 1.773378 0.000000 24 H 1.090894 1.773166 1.768478 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547785 -0.013880 -0.009671 2 8 0 -0.687816 0.054084 -1.140727 3 1 0 0.225023 -0.027175 -0.833500 4 8 0 1.931486 -0.033271 0.049313 5 6 0 2.580908 1.211275 -0.053367 6 1 0 1.815360 1.983189 -0.015707 7 1 0 3.282511 1.353853 0.774326 8 1 0 3.127054 1.292473 -0.998555 9 6 0 2.820953 -1.119524 -0.040143 10 1 0 3.536514 -1.105324 0.787853 11 1 0 2.232274 -2.032444 0.009252 12 1 0 3.373523 -1.098265 -0.984851 13 6 0 -2.962186 0.093763 -0.555999 14 1 0 -3.155601 -0.721761 -1.252511 15 1 0 -3.693688 0.048545 0.251150 16 1 0 -3.083528 1.036589 -1.088810 17 6 0 -1.248255 1.145832 0.936985 18 1 0 -1.929603 1.145097 1.788980 19 1 0 -0.227756 1.065562 1.316326 20 1 0 -1.352441 2.092232 0.406164 21 6 0 -1.347254 -1.345675 0.708275 22 1 0 -1.535127 -2.169458 0.019890 23 1 0 -0.321127 -1.420820 1.073749 24 1 0 -2.021033 -1.439542 1.561070 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1912730 0.8826116 0.8180820 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6737555465 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012576 0.000539 0.001190 Ang= 1.45 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679070215 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0055 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 -0.000350204 -0.000079065 0.000867962 2 8 -0.000521883 0.000268539 -0.001174934 3 1 0.000321118 -0.000056396 0.001123085 4 8 -0.001215740 -0.000362003 -0.000660468 5 6 0.000631655 0.001535121 -0.000016983 6 1 -0.000078379 -0.000105403 0.000069122 7 1 -0.000034855 -0.000164860 -0.000010688 8 1 -0.000196542 -0.000265849 0.000130363 9 6 0.001089406 -0.001225139 0.000242425 10 1 -0.000020854 0.000158161 -0.000078996 11 1 -0.000120827 0.000118794 0.000090516 12 1 -0.000254744 0.000203753 0.000059898 13 6 0.000033475 0.000007547 -0.000274118 14 1 0.000092427 -0.000009098 0.000015558 15 1 0.000155404 0.000006447 0.000031430 16 1 -0.000030260 0.000038313 -0.000047162 17 6 0.000161648 0.000117842 -0.000078452 18 1 -0.000027248 -0.000082781 -0.000090536 19 1 0.000130876 -0.000051704 -0.000054289 20 1 -0.000009374 0.000133769 -0.000021162 21 6 0.000186056 -0.000128867 -0.000027637 22 1 0.000006595 -0.000111355 0.000005150 23 1 0.000075643 -0.000046420 -0.000006435 24 1 -0.000023393 0.000100655 -0.000093652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535121 RMS 0.000411432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001369906 RMS 0.000226093 Search for a local minimum. Step number 31 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 30 31 DE= 2.19D-06 DEPred=-3.62D-06 R=-6.04D-01 Trust test=-6.04D-01 RLast= 7.92D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- -0.76992 0.00005 0.00021 0.00045 0.00225 Eigenvalues --- 0.00400 0.00421 0.00498 0.00804 0.01274 Eigenvalues --- 0.01582 0.02245 0.02556 0.05401 0.05618 Eigenvalues --- 0.05663 0.05687 0.05723 0.05799 0.05995 Eigenvalues --- 0.06113 0.06623 0.07609 0.07687 0.07974 Eigenvalues --- 0.08039 0.12579 0.13981 0.15556 0.15792 Eigenvalues --- 0.15953 0.15997 0.16000 0.16002 0.16005 Eigenvalues --- 0.16013 0.16022 0.16037 0.16119 0.16128 Eigenvalues --- 0.16473 0.16700 0.17347 0.17797 0.27139 Eigenvalues --- 0.29765 0.30707 0.32569 0.32705 0.34431 Eigenvalues --- 0.34457 0.34599 0.34605 0.34637 0.34697 Eigenvalues --- 0.34737 0.34778 0.34807 0.34828 0.34897 Eigenvalues --- 0.35158 0.35365 0.36486 0.39822 0.41543 Eigenvalues --- 0.53362 Eigenvalue 2 is 4.77D-05 Eigenvector: A8 A9 D33 A42 D34 1 -0.42484 0.39184 -0.32436 0.32420 -0.32342 D35 A41 D36 D37 D44 1 -0.31828 -0.18720 -0.15990 -0.15895 0.15698 Use linear search instead of GDIIS. RFO step: Lambda=-7.69929209D-01 EMin=-7.69920108D-01 I= 1 Eig= -7.70D-01 Dot1= -4.68D-04 I= 1 Stepn= -1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.68D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= 2.53D-05. Quartic linear search produced a step of -0.60640. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06071790 RMS(Int)= 0.00092419 Iteration 2 RMS(Cart)= 0.00173812 RMS(Int)= 0.00012794 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00012793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68810 -0.00007 -0.00016 0.02140 0.02125 2.70935 R2 2.87250 -0.00013 0.00000 -0.00492 -0.00491 2.86759 R3 2.88504 0.00001 0.00026 -0.01384 -0.01358 2.87146 R4 2.88413 0.00012 0.00005 -0.00703 -0.00698 2.87715 R5 1.82656 0.00044 -0.00020 0.02688 0.02668 1.85324 R6 3.63074 -0.00026 0.00483 -0.00570 -0.00087 3.62987 R7 2.65988 0.00100 0.00005 0.07920 0.07925 2.73913 R8 2.65848 0.00101 -0.00003 0.07827 0.07824 2.73672 R9 2.05566 -0.00002 -0.00013 -0.00220 -0.00232 2.05334 R10 2.06806 -0.00006 0.00007 -0.00544 -0.00537 2.06269 R11 2.06858 -0.00022 0.00009 -0.01405 -0.01396 2.05462 R12 2.06820 -0.00007 0.00025 -0.00617 -0.00592 2.06227 R13 2.05486 -0.00002 -0.00002 -0.00175 -0.00177 2.05309 R14 2.06859 -0.00019 0.00032 -0.01307 -0.01275 2.05584 R15 2.05938 -0.00002 0.00021 -0.00267 -0.00245 2.05693 R16 2.06026 -0.00008 0.00005 -0.00139 -0.00133 2.05893 R17 2.05931 0.00006 0.00025 0.00157 0.00182 2.06112 R18 2.06156 -0.00006 -0.00005 -0.00138 -0.00143 2.06013 R19 2.06297 0.00011 -0.00018 0.00376 0.00358 2.06655 R20 2.05997 0.00012 0.00000 0.00623 0.00623 2.06621 R21 2.05953 0.00008 -0.00010 0.00455 0.00444 2.06397 R22 2.06331 0.00007 -0.00008 0.00204 0.00196 2.06527 R23 2.06149 -0.00006 -0.00009 -0.00178 -0.00187 2.05962 A1 1.84769 -0.00006 -0.00088 -0.00341 -0.00428 1.84341 A2 1.91572 -0.00013 0.00070 -0.01114 -0.01041 1.90531 A3 1.91378 0.00000 0.00057 -0.00391 -0.00332 1.91046 A4 1.93010 0.00012 -0.00023 0.00620 0.00590 1.93601 A5 1.93170 0.00004 0.00002 0.00184 0.00178 1.93348 A6 1.92345 0.00003 -0.00017 0.00959 0.00938 1.93283 A7 1.89041 -0.00137 0.00064 -0.07167 -0.07103 1.81938 A8 1.95354 -0.00021 -0.01454 -0.02756 -0.04248 1.91106 A9 2.13506 0.00022 0.02271 0.00292 0.02584 2.16089 A10 1.96749 0.00008 -0.00385 0.03458 0.03076 1.99824 A11 1.87570 -0.00009 -0.00068 -0.00505 -0.00584 1.86986 A12 1.93458 -0.00012 0.00034 -0.01521 -0.01505 1.91954 A13 1.93775 -0.00036 0.00076 -0.03525 -0.03472 1.90302 A14 1.90979 0.00015 0.00009 0.01133 0.01135 1.92115 A15 1.90538 0.00023 -0.00020 0.02057 0.02021 1.92559 A16 1.90025 0.00021 -0.00032 0.02425 0.02362 1.92387 A17 1.93398 -0.00007 0.00017 -0.01115 -0.01113 1.92285 A18 1.87872 -0.00015 0.00000 -0.01104 -0.01119 1.86753 A19 1.93804 -0.00035 0.00084 -0.03405 -0.03345 1.90459 A20 1.90761 0.00016 -0.00042 0.01360 0.01311 1.92072 A21 1.89930 0.00018 -0.00053 0.02287 0.02211 1.92141 A22 1.90582 0.00023 -0.00006 0.02050 0.02019 1.92601 A23 1.91969 -0.00011 0.00022 -0.00745 -0.00724 1.91246 A24 1.93402 -0.00019 -0.00031 -0.00683 -0.00715 1.92687 A25 1.91836 0.00010 -0.00008 0.00542 0.00536 1.92372 A26 1.89975 0.00013 0.00009 0.00596 0.00601 1.90576 A27 1.89146 0.00002 -0.00001 0.00191 0.00191 1.89337 A28 1.89985 0.00005 0.00010 0.00126 0.00137 1.90122 A29 1.94037 -0.00015 0.00004 -0.01153 -0.01147 1.92889 A30 1.92092 -0.00011 0.00015 0.00217 0.00231 1.92323 A31 1.91643 0.00012 -0.00036 0.00761 0.00725 1.92369 A32 1.88852 0.00013 -0.00006 0.00535 0.00529 1.89381 A33 1.89778 0.00002 0.00000 0.00038 0.00039 1.89818 A34 1.89905 0.00000 0.00025 -0.00395 -0.00372 1.89533 A35 1.91750 0.00013 -0.00015 0.00757 0.00741 1.92491 A36 1.91877 0.00005 -0.00006 0.01080 0.01073 1.92951 A37 1.94086 -0.00020 -0.00011 -0.01274 -0.01283 1.92803 A38 1.89801 -0.00007 0.00016 -0.00762 -0.00752 1.89050 A39 1.89891 0.00002 0.00010 0.00062 0.00074 1.89965 A40 1.88900 0.00007 0.00008 0.00120 0.00131 1.89032 A41 2.96886 0.00009 -0.01693 0.02947 0.01245 2.98131 A42 3.14347 0.00023 0.01584 0.02864 0.04441 3.18788 D1 -3.12432 0.00003 0.00478 0.00082 0.00562 -3.11871 D2 1.07536 -0.00001 0.00519 0.00130 0.00649 1.08185 D3 -1.03995 0.00004 0.00459 -0.00101 0.00356 -1.03639 D4 1.03872 0.00006 0.00006 0.00316 0.00321 1.04194 D5 3.14009 0.00003 0.00011 0.00132 0.00145 3.14154 D6 -1.04247 0.00004 -0.00001 0.00205 0.00204 -1.04043 D7 3.11274 -0.00007 0.00026 -0.00884 -0.00859 3.10414 D8 -1.06908 -0.00010 0.00031 -0.01067 -0.01035 -1.07943 D9 1.03155 -0.00009 0.00018 -0.00995 -0.00976 1.02178 D10 -1.03381 0.00007 -0.00010 0.00885 0.00873 -1.02508 D11 1.06756 0.00005 -0.00005 0.00701 0.00697 1.07453 D12 -3.11500 0.00005 -0.00018 0.00774 0.00756 -3.10745 D13 3.09138 0.00001 -0.00299 0.00006 -0.00293 3.08846 D14 -1.09958 0.00000 -0.00295 0.00075 -0.00219 -1.10177 D15 0.99052 0.00001 -0.00277 0.00199 -0.00077 0.98976 D16 1.05913 0.00010 -0.00219 0.00724 0.00507 1.06420 D17 -3.13183 0.00009 -0.00215 0.00793 0.00580 -3.12603 D18 -1.04172 0.00009 -0.00198 0.00917 0.00723 -1.03450 D19 -1.08232 -0.00006 -0.00194 -0.00584 -0.00781 -1.09013 D20 1.00991 -0.00007 -0.00190 -0.00515 -0.00708 1.00283 D21 3.10001 -0.00006 -0.00173 -0.00391 -0.00565 3.09435 D22 -1.00320 -0.00005 0.00058 -0.00357 -0.00301 -1.00621 D23 1.08496 -0.00002 0.00064 -0.00153 -0.00086 1.08410 D24 -3.10649 -0.00003 0.00063 -0.00112 -0.00049 -3.10699 D25 1.02882 -0.00011 -0.00015 -0.00899 -0.00917 1.01965 D26 3.11698 -0.00008 -0.00009 -0.00695 -0.00702 3.10996 D27 -1.07447 -0.00008 -0.00010 -0.00654 -0.00665 -1.08112 D28 -3.11385 0.00010 -0.00055 0.00666 0.00610 -3.10774 D29 -1.02569 0.00012 -0.00049 0.00871 0.00826 -1.01744 D30 1.06604 0.00012 -0.00050 0.00912 0.00862 1.07467 D31 -1.90639 0.00011 -0.00075 0.01109 0.00997 -1.89642 D32 1.91511 0.00003 -0.00504 -0.00020 -0.00490 1.91021 D33 0.61345 -0.00008 -0.01647 -0.00407 -0.02030 0.59315 D34 2.69962 -0.00003 -0.01659 -0.00219 -0.01866 2.68096 D35 -1.46917 -0.00009 -0.01625 -0.00565 -0.02164 -1.49081 D36 3.10111 0.00012 -0.00197 0.00900 0.00686 3.10797 D37 -1.09591 0.00018 -0.00209 0.01089 0.00850 -1.08741 D38 1.01848 0.00011 -0.00175 0.00742 0.00552 1.02400 D39 -2.77824 -0.00010 0.00160 -0.00476 -0.00279 -2.78103 D40 -0.69322 -0.00003 0.00118 -0.00147 -0.00005 -0.69327 D41 1.39197 -0.00004 0.00159 -0.00317 -0.00126 1.39071 D42 1.09463 -0.00014 0.00271 -0.00845 -0.00598 1.08865 D43 -3.10353 -0.00008 0.00229 -0.00516 -0.00325 -3.10678 D44 -1.01834 -0.00009 0.00270 -0.00686 -0.00446 -1.02279 Item Value Threshold Converged? Maximum Force 0.001370 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.204529 0.000006 NO RMS Displacement 0.061502 0.000004 NO Predicted change in Energy=-1.250039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550192 -0.003890 -0.057012 2 8 0 -0.707006 -0.013639 -1.216541 3 1 0 0.199041 -0.114847 -0.855163 4 8 0 1.890587 -0.079774 0.054276 5 6 0 2.515032 1.214487 -0.135367 6 1 0 1.718178 1.952367 -0.170258 7 1 0 3.188340 1.429251 0.696482 8 1 0 3.065670 1.208592 -1.072861 9 6 0 2.814933 -1.194328 0.080029 10 1 0 3.502671 -1.093487 0.921339 11 1 0 2.220880 -2.097219 0.190725 12 1 0 3.369865 -1.218844 -0.855375 13 6 0 -2.967981 0.118670 -0.583839 14 1 0 -3.190126 -0.726300 -1.233044 15 1 0 -3.679701 0.133448 0.240980 16 1 0 -3.077242 1.037034 -1.162022 17 6 0 -1.189247 1.188994 0.812274 18 1 0 -1.853704 1.248433 1.674507 19 1 0 -0.160813 1.096279 1.172306 20 1 0 -1.275286 2.115181 0.237579 21 6 0 -1.370305 -1.305585 0.711954 22 1 0 -1.598606 -2.159291 0.070095 23 1 0 -0.339839 -1.405048 1.062190 24 1 0 -2.030442 -1.330482 1.578838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433724 0.000000 3 H 1.925921 0.980692 0.000000 4 O 3.443415 2.892549 1.920844 0.000000 5 C 4.244600 3.613691 2.765692 1.449485 0.000000 6 H 3.810776 3.292628 2.655230 2.051764 1.086582 7 H 5.007528 4.573326 3.705098 2.091350 1.091531 8 H 4.879370 3.968322 3.164878 2.076330 1.087260 9 C 4.526615 3.934358 2.980395 1.448209 2.436950 10 H 5.260781 4.843344 3.876554 2.092421 2.723747 11 H 4.320230 3.859303 3.018529 2.048853 3.340698 12 H 5.130347 4.266596 3.357520 2.076827 2.677733 13 C 1.517462 2.351558 3.187189 4.904310 5.609401 14 H 2.143434 2.583417 3.464552 5.280988 6.125388 15 H 2.154639 3.314049 4.038294 5.577494 6.299604 16 H 2.153242 2.593242 3.486405 5.235071 5.688501 17 C 1.519511 2.407275 2.531342 3.416096 3.823658 18 H 2.158378 3.356472 3.531505 4.290571 4.728916 19 H 2.156844 2.690137 2.388923 2.615594 2.980625 20 H 2.157040 2.639940 2.888036 3.856706 3.913675 21 C 1.522523 2.414163 2.517252 3.545218 4.707925 22 H 2.159688 2.655976 2.875306 4.061910 5.324154 23 H 2.163518 2.695079 2.373026 2.783351 4.055416 24 H 2.160207 3.361503 3.517488 4.388966 5.484223 6 7 8 9 10 6 H 0.000000 7 H 1.785012 0.000000 8 H 1.784273 1.787265 0.000000 9 C 3.341737 2.720775 2.676948 0.000000 10 H 3.695027 2.552170 3.076909 1.091308 0.000000 11 H 4.096605 3.691580 3.638504 1.086447 1.784451 12 H 3.640610 3.074675 2.456070 1.087902 1.786075 13 C 5.049116 6.423171 6.150774 5.967141 6.753089 14 H 5.691767 7.003877 6.550149 6.164734 7.040577 15 H 5.710927 7.004040 6.955728 6.630925 7.318110 16 H 4.981715 6.547167 6.145955 6.421791 7.223210 17 C 3.162472 4.385704 4.653863 4.716976 5.218784 18 H 4.081301 5.139205 5.634702 5.505053 5.894286 19 H 2.462919 3.399132 3.932377 3.910884 4.275415 20 H 3.025502 4.539278 4.624182 5.263797 5.795856 21 C 4.575071 5.316090 5.402271 4.234138 4.882082 22 H 5.288153 6.015384 5.865531 4.517807 5.280491 23 H 4.126330 4.540379 4.794482 3.310835 3.857693 24 H 5.280964 5.969117 6.280825 5.073719 5.577079 11 12 13 14 15 11 H 0.000000 12 H 1.784947 0.000000 13 C 5.695119 6.483130 0.000000 14 H 5.760687 6.589288 1.088480 0.000000 15 H 6.308348 7.261341 1.089537 1.775273 0.000000 16 H 6.302663 6.837267 1.090700 1.768371 1.774215 17 C 4.776451 5.418879 2.501723 3.443137 2.764582 18 H 5.476973 6.306619 2.760092 3.760246 2.575357 19 H 4.102974 4.683693 3.452530 4.276008 3.765235 20 H 5.474458 5.821315 2.743356 3.728721 3.115845 21 C 3.714158 4.993321 2.502028 2.725863 2.761511 22 H 3.821894 5.140685 2.737137 2.506904 3.101098 23 H 2.792102 4.180148 3.455178 3.721953 3.767762 24 H 4.537452 5.924624 2.766983 3.101061 2.579344 16 17 18 19 20 16 H 0.000000 17 C 2.735957 0.000000 18 H 3.096391 1.090175 0.000000 19 H 3.736062 1.093571 1.772353 0.000000 20 H 2.523556 1.093389 1.774988 1.775930 0.000000 21 C 3.451562 2.503152 2.771857 2.728323 3.454808 22 H 3.731081 3.453898 3.775156 3.725702 4.289953 23 H 4.290019 2.740986 3.115715 2.510142 3.734576 24 H 3.770045 2.764595 2.586735 3.090300 3.773835 21 22 23 24 21 C 0.000000 22 H 1.092208 0.000000 23 H 1.092895 1.771336 0.000000 24 H 1.089903 1.774743 1.769356 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.536251 -0.020295 -0.003424 2 8 0 -0.714511 0.079170 -1.174071 3 1 0 0.199556 -0.035094 -0.837645 4 8 0 1.906772 -0.044263 0.042680 5 6 0 2.506576 1.271948 -0.051288 6 1 0 1.697369 1.996048 -0.012254 7 1 0 3.191520 1.430192 0.783727 8 1 0 3.039882 1.352032 -0.995377 9 6 0 2.849364 -1.140739 -0.038380 10 1 0 3.550753 -1.096537 0.796518 11 1 0 2.272150 -2.059981 0.008346 12 1 0 3.387303 -1.079305 -0.981979 13 6 0 -2.965299 0.119674 -0.494264 14 1 0 -3.185646 -0.673485 -1.206398 15 1 0 -3.661857 0.054763 0.341011 16 1 0 -3.100047 1.079948 -0.993607 17 6 0 -1.178728 1.104121 0.954062 18 1 0 -1.828071 1.081508 1.829461 19 1 0 -0.142472 1.000591 1.287756 20 1 0 -1.290322 2.072317 0.458438 21 6 0 -1.321178 -1.376839 0.653544 22 1 0 -1.547403 -2.179410 -0.051878 23 1 0 -0.282962 -1.486262 0.976891 24 1 0 -1.964751 -1.483799 1.526620 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1431938 0.8967154 0.8255520 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.2435273682 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001211 -0.003334 -0.001156 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011150 -0.003868 -0.002326 Ang= -1.38 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.676196172 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0058 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 0.000876019 0.000231808 -0.009305814 2 8 0.010618419 -0.002167247 0.013062175 3 1 -0.007622226 0.001240287 -0.009293302 4 8 0.013418044 0.001787780 0.000560365 5 6 -0.005876631 -0.025769428 0.004386584 6 1 -0.000767459 -0.001107335 -0.000323699 7 1 0.000566007 0.000432766 -0.000186609 8 1 0.002246599 0.002389009 -0.002307195 9 6 -0.012680888 0.023611680 -0.000746643 10 1 0.000549929 -0.000104320 0.000091160 11 1 -0.000458668 0.000724732 -0.000276445 12 1 0.002527996 -0.002103766 -0.001657783 13 6 -0.000460242 0.000609169 0.000509095 14 1 -0.000834764 -0.000439621 -0.000396901 15 1 -0.001033938 -0.000122073 -0.000160544 16 1 0.000347092 -0.000518613 0.000459340 17 6 0.000977819 0.003190916 0.001993087 18 1 0.000247439 0.000867203 0.001001835 19 1 -0.001499240 -0.000261807 0.000092918 20 1 -0.000339120 -0.002009905 0.000686108 21 6 0.000161614 -0.002296660 0.000556734 22 1 -0.000251087 0.001613229 0.000521468 23 1 -0.000548512 0.001056589 -0.000139281 24 1 -0.000164202 -0.000854392 0.000873346 ------------------------------------------------------------------- Cartesian Forces: Max 0.025769428 RMS 0.005545242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023497511 RMS 0.003840731 Search for a local minimum. Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 ITU= 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92669. Iteration 1 RMS(Cart)= 0.03961294 RMS(Int)= 0.00039031 Iteration 2 RMS(Cart)= 0.00080411 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70935 -0.00118 -0.01993 0.00000 -0.01993 2.68941 R2 2.86759 0.00167 0.00456 0.00000 0.00456 2.87215 R3 2.87146 0.00342 0.01298 0.00000 0.01298 2.88444 R4 2.87715 0.00123 0.00655 0.00000 0.00655 2.88370 R5 1.85324 -0.01116 -0.02503 0.00000 -0.02503 1.82821 R6 3.62987 -0.00065 0.00820 0.00000 0.00820 3.63806 R7 2.73913 -0.02334 -0.07336 0.00000 -0.07336 2.66577 R8 2.73672 -0.02350 -0.07255 0.00000 -0.07255 2.66417 R9 2.05334 -0.00018 0.00196 0.00000 0.00196 2.05530 R10 2.06269 0.00029 0.00508 0.00000 0.00508 2.06777 R11 2.05462 0.00311 0.01307 0.00000 0.01307 2.06770 R12 2.06227 0.00041 0.00586 0.00000 0.00586 2.06814 R13 2.05309 -0.00038 0.00161 0.00000 0.00161 2.05470 R14 2.05584 0.00276 0.01230 0.00000 0.01230 2.06814 R15 2.05693 0.00075 0.00260 0.00000 0.00260 2.05953 R16 2.05893 0.00055 0.00132 0.00000 0.00132 2.06025 R17 2.06112 -0.00071 -0.00130 0.00000 -0.00130 2.05982 R18 2.06013 0.00069 0.00125 0.00000 0.00125 2.06138 R19 2.06655 -0.00136 -0.00360 0.00000 -0.00360 2.06295 R20 2.06621 -0.00204 -0.00577 0.00000 -0.00577 2.06044 R21 2.06397 -0.00152 -0.00428 0.00000 -0.00428 2.05970 R22 2.06527 -0.00066 -0.00194 0.00000 -0.00194 2.06333 R23 2.05962 0.00081 0.00160 0.00000 0.00160 2.06121 A1 1.84341 -0.00016 0.00262 0.00000 0.00261 1.84602 A2 1.90531 0.00096 0.01072 0.00000 0.01072 1.91603 A3 1.91046 -0.00009 0.00394 0.00000 0.00394 1.91440 A4 1.93601 -0.00023 -0.00583 0.00000 -0.00582 1.93018 A5 1.93348 0.00028 -0.00162 0.00000 -0.00162 1.93186 A6 1.93283 -0.00070 -0.00895 0.00000 -0.00895 1.92388 A7 1.81938 0.01218 0.06680 0.00000 0.06680 1.88617 A8 1.91106 0.00412 0.01714 0.00000 0.01714 1.92820 A9 2.16089 0.00360 0.01076 0.00000 0.01075 2.17165 A10 1.99824 -0.00884 -0.03438 0.00000 -0.03438 1.96387 A11 1.86986 -0.00274 0.00437 0.00000 0.00438 1.87424 A12 1.91954 0.00065 0.01447 0.00000 0.01448 1.93402 A13 1.90302 0.00400 0.03334 0.00000 0.03335 1.93638 A14 1.92115 0.00053 -0.01039 0.00000 -0.01038 1.91077 A15 1.92559 -0.00079 -0.01904 0.00000 -0.01903 1.90657 A16 1.92387 -0.00162 -0.02238 0.00000 -0.02236 1.90152 A17 1.92285 0.00007 0.01057 0.00000 0.01058 1.93343 A18 1.86753 -0.00189 0.01037 0.00000 0.01038 1.87791 A19 1.90459 0.00386 0.03227 0.00000 0.03229 1.93688 A20 1.92072 0.00030 -0.01279 0.00000 -0.01279 1.90793 A21 1.92141 -0.00140 -0.02131 0.00000 -0.02129 1.90012 A22 1.92601 -0.00091 -0.01881 0.00000 -0.01879 1.90722 A23 1.91246 0.00084 0.00705 0.00000 0.00705 1.91950 A24 1.92687 0.00120 0.00615 0.00000 0.00615 1.93302 A25 1.92372 -0.00080 -0.00508 0.00000 -0.00508 1.91863 A26 1.90576 -0.00093 -0.00544 0.00000 -0.00543 1.90032 A27 1.89337 -0.00011 -0.00179 0.00000 -0.00179 1.89158 A28 1.90122 -0.00024 -0.00112 0.00000 -0.00112 1.90010 A29 1.92889 0.00176 0.01069 0.00000 0.01069 1.93959 A30 1.92323 -0.00019 -0.00191 0.00000 -0.00191 1.92131 A31 1.92369 -0.00107 -0.00727 0.00000 -0.00727 1.91642 A32 1.89381 -0.00083 -0.00500 0.00000 -0.00500 1.88881 A33 1.89818 -0.00033 -0.00037 0.00000 -0.00037 1.89780 A34 1.89533 0.00065 0.00383 0.00000 0.00383 1.89915 A35 1.92491 -0.00095 -0.00709 0.00000 -0.00709 1.91782 A36 1.92951 -0.00132 -0.01003 0.00000 -0.01003 1.91947 A37 1.92803 0.00166 0.01171 0.00000 0.01171 1.93974 A38 1.89050 0.00109 0.00720 0.00000 0.00721 1.89770 A39 1.89965 -0.00028 -0.00053 0.00000 -0.00054 1.89912 A40 1.89032 -0.00019 -0.00110 0.00000 -0.00110 1.88922 A41 2.98131 0.00021 -0.03740 0.00000 -0.03740 2.94390 A42 3.18788 -0.00007 -0.01694 0.00000 -0.01695 3.17093 D1 -3.11871 0.00011 0.00210 0.00000 0.00210 -3.11661 D2 1.08185 -0.00003 0.00192 0.00000 0.00192 1.08377 D3 -1.03639 0.00030 0.00372 0.00000 0.00372 -1.03267 D4 1.04194 -0.00042 -0.00288 0.00000 -0.00288 1.03905 D5 3.14154 -0.00027 -0.00117 0.00000 -0.00117 3.14037 D6 -1.04043 -0.00032 -0.00191 0.00000 -0.00191 -1.04234 D7 3.10414 0.00051 0.00836 0.00000 0.00836 3.11250 D8 -1.07943 0.00065 0.01007 0.00000 0.01007 -1.06937 D9 1.02178 0.00061 0.00933 0.00000 0.00933 1.03111 D10 -1.02508 -0.00036 -0.00825 0.00000 -0.00825 -1.03333 D11 1.07453 -0.00022 -0.00654 0.00000 -0.00654 1.06799 D12 -3.10745 -0.00026 -0.00728 0.00000 -0.00728 -3.11472 D13 3.08846 0.00005 -0.00186 0.00000 -0.00186 3.08660 D14 -1.10177 0.00001 -0.00247 0.00000 -0.00247 -1.10424 D15 0.98976 0.00002 -0.00353 0.00000 -0.00353 0.98623 D16 1.06420 -0.00020 -0.00805 0.00000 -0.00805 1.05615 D17 -3.12603 -0.00023 -0.00866 0.00000 -0.00866 -3.13469 D18 -1.03450 -0.00023 -0.00972 0.00000 -0.00972 -1.04422 D19 -1.09013 0.00011 0.00427 0.00000 0.00427 -1.08586 D20 1.00283 0.00007 0.00366 0.00000 0.00366 1.00649 D21 3.09435 0.00008 0.00260 0.00000 0.00260 3.09696 D22 -1.00621 0.00033 0.00368 0.00000 0.00368 -1.00253 D23 1.08410 0.00024 0.00178 0.00000 0.00178 1.08588 D24 -3.10699 0.00023 0.00142 0.00000 0.00142 -3.10557 D25 1.01965 0.00025 0.00827 0.00000 0.00827 1.02792 D26 3.10996 0.00016 0.00637 0.00000 0.00637 3.11633 D27 -1.08112 0.00014 0.00601 0.00000 0.00601 -1.07511 D28 -3.10774 -0.00035 -0.00649 0.00000 -0.00649 -3.11424 D29 -1.01744 -0.00044 -0.00839 0.00000 -0.00840 -1.02583 D30 1.07467 -0.00046 -0.00875 0.00000 -0.00875 1.06591 D31 -1.89642 -0.00273 -0.01039 0.00000 -0.01040 -1.90682 D32 1.91021 0.00217 -0.00317 0.00000 -0.00316 1.90706 D33 0.59315 -0.00006 -0.00636 0.00000 -0.00637 0.58678 D34 2.68096 -0.00069 -0.00805 0.00000 -0.00805 2.67291 D35 -1.49081 0.00025 -0.00478 0.00000 -0.00478 -1.49560 D36 3.10797 0.00019 -0.00938 0.00000 -0.00938 3.09859 D37 -1.08741 -0.00043 -0.01107 0.00000 -0.01106 -1.09847 D38 1.02400 0.00050 -0.00779 0.00000 -0.00779 1.01621 D39 -2.78103 0.00019 0.00503 0.00000 0.00502 -2.77601 D40 -0.69327 -0.00053 0.00186 0.00000 0.00186 -0.69141 D41 1.39071 -0.00058 0.00360 0.00000 0.00360 1.39431 D42 1.08865 0.00073 0.00968 0.00000 0.00968 1.09832 D43 -3.10678 0.00001 0.00651 0.00000 0.00651 -3.10026 D44 -1.02279 -0.00005 0.00826 0.00000 0.00825 -1.01454 Item Value Threshold Converged? Maximum Force 0.023498 0.000002 NO RMS Force 0.003841 0.000001 NO Maximum Displacement 0.112359 0.000006 NO RMS Displacement 0.039254 0.000004 NO Predicted change in Energy=-8.282504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558424 -0.005071 -0.046661 2 8 0 -0.697935 -0.015187 -1.180189 3 1 0 0.211360 -0.116545 -0.865769 4 8 0 1.910870 -0.077415 0.037810 5 6 0 2.543746 1.168485 -0.155002 6 1 0 1.763894 1.925028 -0.203867 7 1 0 3.219365 1.394020 0.675652 8 1 0 3.113665 1.177335 -1.088994 9 6 0 2.825712 -1.149834 0.061732 10 1 0 3.516869 -1.051809 0.904603 11 1 0 2.253315 -2.067807 0.170860 12 1 0 3.403567 -1.192607 -0.866703 13 6 0 -2.968638 0.119286 -0.599703 14 1 0 -3.186104 -0.721851 -1.257720 15 1 0 -3.700573 0.133630 0.208182 16 1 0 -3.061840 1.039676 -1.176176 17 6 0 -1.224286 1.187955 0.844893 18 1 0 -1.907731 1.248754 1.692906 19 1 0 -0.207822 1.093760 1.231764 20 1 0 -1.297313 2.111122 0.269338 21 6 0 -1.397761 -1.307360 0.732358 22 1 0 -1.610712 -2.156444 0.082983 23 1 0 -0.374398 -1.396909 1.102341 24 1 0 -2.074121 -1.340213 1.587453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423176 0.000000 3 H 1.953331 0.967446 0.000000 4 O 3.471077 2.879802 1.925180 0.000000 5 C 4.268112 3.600081 2.756178 1.410665 0.000000 6 H 3.845490 3.283023 2.648867 2.022322 1.087619 7 H 5.030553 4.557987 3.702145 2.069812 1.094218 8 H 4.930817 3.994836 3.185486 2.071424 1.094179 9 C 4.532426 3.904597 2.960199 1.409819 2.345438 10 H 5.268697 4.815134 3.864625 2.068818 2.645645 11 H 4.339534 3.840372 3.008588 2.024014 3.265596 12 H 5.167598 4.278657 3.368693 2.071217 2.611621 13 C 1.519876 2.347582 3.199812 4.924908 5.628940 14 H 2.151692 2.587734 3.473152 5.298381 6.133558 15 H 2.161709 3.311428 4.064380 5.617995 6.339902 16 H 2.151176 2.588591 3.485260 5.239227 5.699297 17 C 1.526378 2.413618 2.586341 3.475881 3.898491 18 H 2.172599 3.363901 3.591852 4.368041 4.820462 19 H 2.160076 2.699536 2.457681 2.699266 3.082180 20 H 2.155529 2.642266 2.920113 3.890467 3.977734 21 C 1.525988 2.411908 2.561507 3.597527 4.738427 22 H 2.155910 2.648348 2.895042 4.089737 5.326473 23 H 2.158550 2.687708 2.419897 2.845478 4.083837 24 H 2.172298 3.362949 3.569186 4.458274 5.536643 6 7 8 9 10 6 H 0.000000 7 H 1.781550 0.000000 8 H 1.778870 1.781039 0.000000 9 C 3.263859 2.646328 2.612049 0.000000 10 H 3.628111 2.474471 3.017629 1.094412 0.000000 11 H 4.040134 3.629368 3.585858 1.087300 1.779662 12 H 3.584345 3.017189 2.397933 1.094412 1.780502 13 C 5.080773 6.445375 6.193003 5.968472 6.759897 14 H 5.711309 7.017468 6.581980 6.169769 7.050841 15 H 5.765353 7.049302 7.014686 6.652904 7.347227 16 H 5.001694 6.558076 6.177654 6.402316 7.209949 17 C 3.251521 4.451644 4.749510 4.741422 5.243916 18 H 4.187592 5.229056 5.740948 5.551526 5.944771 19 H 2.576762 3.484972 4.052799 3.950319 4.310896 20 H 3.103150 4.591264 4.708901 5.260824 5.795174 21 C 4.617457 5.349628 5.462965 4.279285 4.924283 22 H 5.303646 6.023844 5.899775 4.549239 5.309178 23 H 4.160978 4.570173 4.857496 3.374110 3.911541 24 H 5.347989 6.027305 6.357243 5.135410 5.639914 11 12 13 14 15 11 H 0.000000 12 H 1.779210 0.000000 13 C 5.713663 6.511324 0.000000 14 H 5.782708 6.618025 1.089857 0.000000 15 H 6.347953 7.306373 1.090235 1.773527 0.000000 16 H 6.302526 6.846922 1.090012 1.767786 1.773513 17 C 4.811238 5.478472 2.504332 3.452111 2.765683 18 H 5.534484 6.381358 2.767179 3.771434 2.581122 19 H 4.144662 4.761635 3.453401 4.285340 3.764157 20 H 5.484533 5.856917 2.741527 3.731645 3.112856 21 C 3.771461 5.061908 2.505467 2.738869 2.766615 22 H 3.866043 5.193638 2.736598 2.517419 3.102842 23 H 2.867514 4.265195 3.453388 3.732463 3.769020 24 H 4.611164 6.004143 2.777400 3.116711 2.592287 16 17 18 19 20 16 H 0.000000 17 C 2.735565 0.000000 18 H 3.099567 1.090835 0.000000 19 H 3.734504 1.091668 1.768153 0.000000 20 H 2.520131 1.090337 1.772804 1.774339 0.000000 21 C 3.452570 2.503868 2.777848 2.725938 3.451158 22 H 3.729133 3.451787 3.778286 3.721777 4.283114 23 H 4.283799 2.733150 3.114388 2.499586 3.721820 24 H 3.778506 2.768619 2.596451 3.087687 3.775258 21 22 23 24 21 C 0.000000 22 H 1.089945 0.000000 23 H 1.091869 1.773262 0.000000 24 H 1.090747 1.773249 1.768504 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545032 -0.018235 -0.008797 2 8 0 -0.695687 0.079716 -1.146535 3 1 0 0.218032 -0.033723 -0.849549 4 8 0 1.925610 -0.044454 0.039486 5 6 0 2.538445 1.222725 -0.053599 6 1 0 1.747273 1.968716 -0.032143 7 1 0 3.218870 1.388206 0.787204 8 1 0 3.098954 1.318434 -0.988424 9 6 0 2.856080 -1.101027 -0.034473 10 1 0 3.554008 -1.063380 0.807677 11 1 0 2.298141 -2.033540 0.002205 12 1 0 3.425325 -1.057098 -0.968158 13 6 0 -2.962275 0.130456 -0.537320 14 1 0 -3.174002 -0.655857 -1.261663 15 1 0 -3.686353 0.065943 0.275183 16 1 0 -3.074468 1.094349 -1.033757 17 6 0 -1.219448 1.100919 0.976758 18 1 0 -1.895322 1.080072 1.832726 19 1 0 -0.197968 0.990185 1.345616 20 1 0 -1.311501 2.067809 0.481296 21 6 0 -1.357862 -1.378569 0.656859 22 1 0 -1.564876 -2.173455 -0.059578 23 1 0 -0.329718 -1.483155 1.009219 24 1 0 -2.025226 -1.493213 1.511969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1957663 0.8844940 0.8199501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8301308194 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000244 -0.000081 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001119 0.003090 0.001075 Ang= -0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679091609 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0055 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 -0.000459643 -0.000024933 0.000193505 2 8 0.000562156 0.000070341 -0.000181165 3 1 -0.000342268 0.000089236 0.000530965 4 8 0.001192783 -0.000343622 -0.000937857 5 6 -0.000415234 -0.000031895 0.000359209 6 1 -0.000144727 0.000001874 0.000041105 7 1 -0.000027070 -0.000197437 -0.000004175 8 1 -0.000102108 -0.000221437 -0.000012421 9 6 -0.000261170 0.000196576 0.000377826 10 1 -0.000070409 0.000184877 -0.000154979 11 1 -0.000081170 0.000103784 0.000064727 12 1 -0.000257757 0.000133123 0.000021898 13 6 -0.000123329 0.000081317 -0.000197770 14 1 0.000072628 0.000043913 0.000065182 15 1 0.000041550 0.000009824 -0.000045526 16 1 -0.000011497 -0.000116535 0.000064636 17 6 0.000260786 0.000277853 -0.000052888 18 1 -0.000054434 -0.000026405 -0.000024463 19 1 0.000050004 -0.000046381 -0.000050584 20 1 -0.000046109 0.000023971 0.000047263 21 6 0.000203743 -0.000197778 -0.000146869 22 1 -0.000002276 -0.000044333 0.000050872 23 1 0.000062697 -0.000003583 -0.000013814 24 1 -0.000047145 0.000037649 0.000005324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192783 RMS 0.000254053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899183 RMS 0.000174194 Search for a local minimum. Step number 33 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 ITU= 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00369 0.00001 0.00098 0.00209 0.00350 Eigenvalues --- 0.00397 0.00469 0.00497 0.00786 0.01155 Eigenvalues --- 0.01342 0.01803 0.04457 0.04974 0.05625 Eigenvalues --- 0.05661 0.05695 0.05717 0.05822 0.05837 Eigenvalues --- 0.06577 0.07540 0.07617 0.07804 0.07980 Eigenvalues --- 0.08166 0.13428 0.14068 0.14954 0.15710 Eigenvalues --- 0.15937 0.15978 0.15998 0.16000 0.16002 Eigenvalues --- 0.16007 0.16018 0.16048 0.16096 0.16117 Eigenvalues --- 0.16405 0.16627 0.16921 0.20113 0.28549 Eigenvalues --- 0.29797 0.31270 0.31594 0.33751 0.34431 Eigenvalues --- 0.34451 0.34579 0.34606 0.34612 0.34688 Eigenvalues --- 0.34737 0.34771 0.34799 0.34822 0.34852 Eigenvalues --- 0.35121 0.35329 0.37973 0.41101 0.41566 Eigenvalues --- 0.53393 RFO step: Lambda=-3.79165621D-03 EMin=-3.68914517D-03 I= 1 Eig= -3.69D-03 Dot1= 1.10D-04 I= 1 Stepn= 1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.10D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= -4.60D-05. Quartic linear search produced a step of -0.00243. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09099701 RMS(Int)= 0.00224401 Iteration 2 RMS(Cart)= 0.00431573 RMS(Int)= 0.00022655 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00022653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68941 -0.00006 0.00000 -0.00024 -0.00024 2.68918 R2 2.87215 0.00006 0.00000 0.00123 0.00123 2.87338 R3 2.88444 0.00019 0.00000 0.00359 0.00358 2.88801 R4 2.88370 0.00015 0.00000 0.00290 0.00290 2.88660 R5 1.82821 -0.00038 0.00000 0.00163 0.00164 1.82985 R6 3.63806 -0.00027 0.00000 -0.06796 -0.06797 3.57010 R7 2.66577 -0.00076 -0.00001 -0.00072 -0.00074 2.66503 R8 2.66417 -0.00090 -0.00001 -0.00258 -0.00260 2.66157 R9 2.05530 0.00010 0.00000 0.00079 0.00079 2.05610 R10 2.06777 -0.00006 0.00000 -0.00009 -0.00009 2.06768 R11 2.06770 -0.00004 0.00000 0.00020 0.00021 2.06790 R12 2.06814 -0.00015 0.00000 -0.00058 -0.00058 2.06756 R13 2.05470 -0.00004 0.00000 -0.00073 -0.00073 2.05397 R14 2.06814 -0.00016 0.00000 -0.00057 -0.00057 2.06757 R15 2.05953 -0.00009 0.00000 -0.00040 -0.00039 2.05914 R16 2.06025 -0.00006 0.00000 -0.00031 -0.00031 2.05994 R17 2.05982 -0.00013 0.00000 -0.00065 -0.00065 2.05917 R18 2.06138 0.00001 0.00000 0.00015 0.00015 2.06153 R19 2.06295 0.00003 0.00000 0.00033 0.00033 2.06328 R20 2.06044 0.00000 0.00000 0.00035 0.00035 2.06079 R21 2.05970 0.00000 0.00000 0.00007 0.00007 2.05977 R22 2.06333 0.00005 0.00000 0.00048 0.00048 2.06382 R23 2.06121 0.00003 0.00000 0.00030 0.00030 2.06151 A1 1.84602 0.00006 0.00000 0.00243 0.00243 1.84845 A2 1.91603 -0.00011 0.00000 0.00000 0.00001 1.91604 A3 1.91440 -0.00010 0.00000 -0.00124 -0.00124 1.91315 A4 1.93018 0.00004 0.00000 -0.00032 -0.00032 1.92986 A5 1.93186 0.00002 0.00000 0.00025 0.00026 1.93212 A6 1.92388 0.00008 0.00000 -0.00101 -0.00102 1.92286 A7 1.88617 -0.00027 0.00001 0.00150 0.00153 1.88770 A8 1.92820 -0.00039 0.00000 -0.07449 -0.07414 1.85406 A9 2.17165 0.00011 0.00000 0.05811 0.05765 2.22930 A10 1.96387 0.00043 -0.00001 0.00647 0.00724 1.97111 A11 1.87424 -0.00004 0.00000 -0.00194 -0.00194 1.87230 A12 1.93402 -0.00018 0.00000 -0.00113 -0.00113 1.93289 A13 1.93638 -0.00030 0.00001 -0.00134 -0.00134 1.93504 A14 1.91077 0.00016 0.00000 0.00261 0.00261 1.91338 A15 1.90657 0.00018 0.00000 0.00122 0.00121 1.90778 A16 1.90152 0.00020 0.00000 0.00065 0.00064 1.90216 A17 1.93343 -0.00013 0.00000 -0.00109 -0.00109 1.93234 A18 1.87791 -0.00009 0.00000 -0.00079 -0.00079 1.87712 A19 1.93688 -0.00029 0.00001 -0.00105 -0.00105 1.93583 A20 1.90793 0.00017 0.00000 0.00160 0.00159 1.90952 A21 1.90012 0.00018 0.00000 0.00009 0.00009 1.90021 A22 1.90722 0.00017 0.00000 0.00132 0.00132 1.90853 A23 1.91950 -0.00010 0.00000 -0.00097 -0.00097 1.91853 A24 1.93302 0.00001 0.00000 0.00055 0.00055 1.93358 A25 1.91863 0.00005 0.00000 0.00018 0.00018 1.91881 A26 1.90032 0.00004 0.00000 0.00022 0.00022 1.90054 A27 1.89158 0.00002 0.00000 -0.00004 -0.00004 1.89154 A28 1.90010 -0.00002 0.00000 0.00006 0.00006 1.90017 A29 1.93959 -0.00008 0.00000 -0.00005 -0.00005 1.93954 A30 1.92131 -0.00009 0.00000 -0.00092 -0.00092 1.92039 A31 1.91642 0.00008 0.00000 0.00005 0.00005 1.91646 A32 1.88881 0.00009 0.00000 0.00063 0.00062 1.88944 A33 1.89780 -0.00002 0.00000 -0.00037 -0.00037 1.89743 A34 1.89915 0.00002 0.00000 0.00071 0.00071 1.89986 A35 1.91782 0.00011 0.00000 0.00064 0.00064 1.91845 A36 1.91947 -0.00003 0.00000 -0.00133 -0.00133 1.91814 A37 1.93974 -0.00009 0.00000 0.00017 0.00017 1.93991 A38 1.89770 -0.00003 0.00000 -0.00091 -0.00091 1.89679 A39 1.89912 -0.00002 0.00000 0.00039 0.00039 1.89950 A40 1.88922 0.00005 0.00000 0.00104 0.00104 1.89026 A41 2.94390 0.00048 -0.00001 0.01436 0.01401 2.95792 A42 3.17093 0.00027 0.00000 0.08539 0.08508 3.25602 D1 -3.11661 0.00009 0.00000 0.01383 0.01382 -3.10278 D2 1.08377 0.00006 0.00000 0.01282 0.01281 1.09658 D3 -1.03267 0.00009 0.00000 0.01486 0.01486 -1.01781 D4 1.03905 0.00001 0.00000 -0.00018 -0.00018 1.03887 D5 3.14037 -0.00001 0.00000 -0.00018 -0.00019 3.14018 D6 -1.04234 0.00001 0.00000 0.00037 0.00036 -1.04198 D7 3.11250 -0.00007 0.00000 0.00107 0.00108 3.11358 D8 -1.06937 -0.00008 0.00000 0.00107 0.00107 -1.06829 D9 1.03111 -0.00006 0.00000 0.00161 0.00162 1.03273 D10 -1.03333 0.00008 0.00000 -0.00026 -0.00026 -1.03359 D11 1.06799 0.00006 0.00000 -0.00027 -0.00027 1.06772 D12 -3.11472 0.00008 0.00000 0.00028 0.00028 -3.11444 D13 3.08660 0.00006 0.00000 0.00077 0.00077 3.08737 D14 -1.10424 0.00006 0.00000 0.00091 0.00091 -1.10333 D15 0.98623 0.00008 0.00000 0.00124 0.00124 0.98746 D16 1.05615 0.00003 0.00000 -0.00201 -0.00201 1.05414 D17 -3.13469 0.00003 0.00000 -0.00186 -0.00187 -3.13655 D18 -1.04422 0.00005 0.00000 -0.00154 -0.00154 -1.04576 D19 -1.08586 -0.00007 0.00000 -0.00142 -0.00142 -1.08728 D20 1.00649 -0.00008 0.00000 -0.00128 -0.00128 1.00521 D21 3.09696 -0.00006 0.00000 -0.00095 -0.00095 3.09600 D22 -1.00253 -0.00007 0.00000 -0.00398 -0.00398 -1.00651 D23 1.08588 -0.00006 0.00000 -0.00554 -0.00553 1.08034 D24 -3.10557 -0.00007 0.00000 -0.00500 -0.00500 -3.11056 D25 1.02792 -0.00004 0.00000 -0.00161 -0.00161 1.02631 D26 3.11633 -0.00003 0.00000 -0.00317 -0.00317 3.11316 D27 -1.07511 -0.00004 0.00000 -0.00263 -0.00263 -1.07774 D28 -3.11424 0.00007 0.00000 -0.00254 -0.00254 -3.11678 D29 -1.02583 0.00009 0.00000 -0.00409 -0.00410 -1.02993 D30 1.06591 0.00008 0.00000 -0.00356 -0.00356 1.06235 D31 -1.90682 0.00015 0.00000 -0.01196 -0.01329 -1.92011 D32 1.90706 0.00001 0.00000 0.03161 0.03285 1.93990 D33 0.58678 -0.00009 0.00000 -0.00641 -0.00686 0.57993 D34 2.67291 -0.00003 0.00000 -0.00508 -0.00553 2.66738 D35 -1.49560 -0.00010 0.00000 -0.00593 -0.00638 -1.50197 D36 3.09859 0.00014 0.00000 0.00481 0.00525 3.10385 D37 -1.09847 0.00020 0.00000 0.00615 0.00659 -1.09188 D38 1.01621 0.00012 0.00000 0.00530 0.00574 1.02195 D39 -2.77601 -0.00010 0.00000 -0.05225 -0.05222 -2.82823 D40 -0.69141 -0.00003 0.00000 -0.05143 -0.05140 -0.74281 D41 1.39431 -0.00005 0.00000 -0.05092 -0.05090 1.34342 D42 1.09832 -0.00018 0.00000 -0.00524 -0.00526 1.09306 D43 -3.10026 -0.00010 0.00000 -0.00442 -0.00444 -3.10470 D44 -1.01454 -0.00012 0.00000 -0.00391 -0.00394 -1.01847 Item Value Threshold Converged? Maximum Force 0.000899 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.271527 0.000006 NO RMS Displacement 0.091891 0.000004 NO Predicted change in Energy=-1.667975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551442 -0.005619 -0.031825 2 8 0 -0.652930 -0.023557 -1.135196 3 1 0 0.240383 -0.176862 -0.794432 4 8 0 1.927783 -0.120718 0.053305 5 6 0 2.464989 1.153837 -0.222002 6 1 0 1.632060 1.852319 -0.268710 7 1 0 3.158336 1.460849 0.566806 8 1 0 2.992884 1.155635 -1.180536 9 6 0 2.906941 -1.132383 0.092038 10 1 0 3.622875 -0.947376 0.898436 11 1 0 2.397001 -2.075402 0.271094 12 1 0 3.449021 -1.187807 -0.856727 13 6 0 -2.938275 0.181081 -0.626672 14 1 0 -3.162813 -0.637945 -1.309396 15 1 0 -3.695421 0.204847 0.157181 16 1 0 -2.980169 1.115538 -1.185607 17 6 0 -1.205156 1.156491 0.898338 18 1 0 -1.914759 1.224039 1.724169 19 1 0 -0.206279 1.016137 1.316268 20 1 0 -1.225746 2.094047 0.341741 21 6 0 -1.461877 -1.330004 0.724020 22 1 0 -1.684982 -2.157648 0.050751 23 1 0 -0.453277 -1.464095 1.120861 24 1 0 -2.164440 -1.355400 1.558187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423051 0.000000 3 H 1.954874 0.968313 0.000000 4 O 3.482169 2.842895 1.889214 0.000000 5 C 4.184760 3.455661 2.654676 1.410274 0.000000 6 H 3.693607 3.080728 2.516093 2.020896 1.088039 7 H 4.968993 4.430126 3.612411 2.068646 1.094168 8 H 4.828970 3.832037 3.082351 2.070237 1.094287 9 C 4.600230 3.925337 2.968059 1.408444 2.349626 10 H 5.340960 4.824066 3.860149 2.066627 2.647863 11 H 4.468329 3.935708 3.064441 2.021976 3.267376 12 H 5.204101 4.273058 3.364707 2.069059 2.618108 13 C 1.520528 2.350165 3.203144 4.922598 5.505022 14 H 2.151405 2.589852 3.472683 5.295153 6.005420 15 H 2.162560 3.313481 4.067164 5.633578 6.244598 16 H 2.151620 2.591548 3.492173 5.210684 5.529895 17 C 1.528271 2.415104 2.594780 3.487212 3.837334 18 H 2.174297 3.365216 3.598682 4.400601 4.793193 19 H 2.161204 2.700026 2.465322 2.727955 3.085597 20 H 2.157365 2.644562 2.932141 3.864340 3.850107 21 C 1.527521 2.412030 2.555998 3.660878 4.741803 22 H 2.157750 2.650651 2.888750 4.147428 5.316256 23 H 2.159121 2.684177 2.409664 2.934925 4.144047 24 H 2.173894 3.363448 3.564680 4.531600 5.558503 6 7 8 9 10 6 H 0.000000 7 H 1.783495 0.000000 8 H 1.780067 1.781498 0.000000 9 C 3.265563 2.648292 2.619514 0.000000 10 H 3.628205 2.474939 3.023519 1.094106 0.000000 11 H 4.037761 3.629345 3.591922 1.086915 1.780103 12 H 3.590192 3.020980 2.409280 1.094111 1.780064 13 C 4.879460 6.342780 6.036156 6.033927 6.829939 14 H 5.502295 6.919682 6.412967 6.249032 7.142537 15 H 5.592638 6.979922 6.886720 6.736735 7.445437 16 H 4.759853 6.393077 5.973190 6.429897 7.224891 17 C 3.145787 4.386640 4.684577 4.774767 5.266512 18 H 4.116580 5.208825 5.703241 5.609399 6.005187 19 H 2.567265 3.475643 4.060559 3.975804 4.323470 20 H 2.932258 4.435287 4.582007 5.248933 5.750591 21 C 4.548092 5.399995 5.445240 4.418713 5.102111 22 H 5.213891 6.067747 5.863134 4.705170 5.509689 23 H 4.156698 4.680386 4.902595 3.529812 4.114789 24 H 5.295321 6.102953 6.356406 5.283771 5.839073 11 12 13 14 15 11 H 0.000000 12 H 1.779480 0.000000 13 C 5.861985 6.536385 0.000000 14 H 5.956154 6.650084 1.089648 0.000000 15 H 6.506160 7.349187 1.090074 1.773363 0.000000 16 H 6.420127 6.837255 1.089667 1.767311 1.773140 17 C 4.879970 5.498850 2.506148 3.453478 2.767012 18 H 5.620411 6.422473 2.767995 3.771888 2.581658 19 H 4.174575 4.789624 3.454872 4.286163 3.765074 20 H 5.523911 5.836124 2.744088 3.733934 3.114873 21 C 3.956223 5.160999 2.507489 2.739874 2.768717 22 H 4.088753 5.303027 2.738485 2.518627 3.103961 23 H 3.036427 4.383506 3.454807 3.732327 3.771677 24 H 4.793930 6.113170 2.780864 3.120020 2.596361 16 17 18 19 20 16 H 0.000000 17 C 2.737731 0.000000 18 H 3.100591 1.090915 0.000000 19 H 3.736807 1.091843 1.768759 0.000000 20 H 2.523543 1.090521 1.772783 1.775079 0.000000 21 C 3.454354 2.505783 2.780025 2.726108 3.453407 22 H 3.730930 3.454295 3.780070 3.723037 4.286313 23 H 4.284797 2.735381 3.118649 2.500149 3.723454 24 H 3.781449 2.768613 2.596805 3.084981 3.776185 21 22 23 24 21 C 0.000000 22 H 1.089982 0.000000 23 H 1.092125 1.772921 0.000000 24 H 1.090905 1.773653 1.769505 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.543804 -0.028020 -0.009328 2 8 0 -0.650709 0.113418 -1.108168 3 1 0 0.247687 -0.059642 -0.791049 4 8 0 1.937554 -0.069061 0.053576 5 6 0 2.443102 1.242436 -0.061628 6 1 0 1.593680 1.921038 -0.019079 7 1 0 3.132982 1.465276 0.757892 8 1 0 2.965955 1.376467 -1.013534 9 6 0 2.940521 -1.053794 -0.036273 10 1 0 3.655953 -0.953622 0.785427 11 1 0 2.453913 -2.023780 0.024751 12 1 0 3.478956 -0.977399 -0.985657 13 6 0 -2.937651 0.197971 -0.573355 14 1 0 -3.146227 -0.534682 -1.352489 15 1 0 -3.691174 0.105564 0.208900 16 1 0 -3.004433 1.193558 -1.011215 17 6 0 -1.220371 1.017009 1.057873 18 1 0 -1.927187 0.963939 1.887144 19 1 0 -0.216357 0.849714 1.452954 20 1 0 -1.265917 2.015891 0.622676 21 6 0 -1.419158 -1.433787 0.575141 22 1 0 -1.626050 -2.176133 -0.195690 23 1 0 -0.405678 -1.592006 0.950058 24 1 0 -2.116699 -1.579918 1.401069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2057034 0.8836789 0.8205193 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0482537467 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.021199 0.002903 -0.003397 Ang= -2.48 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679138623 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0055 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 -0.000433957 -0.000057476 0.000958773 2 8 0.000185051 0.000136959 0.000013961 3 1 -0.001001352 0.000040625 0.000037820 4 8 -0.000149160 -0.000296452 -0.000194398 5 6 0.000275790 -0.000019557 0.000276418 6 1 0.000209685 -0.000097431 -0.000067480 7 1 -0.000057861 -0.000041370 0.000009787 8 1 -0.000112694 -0.000064512 0.000045606 9 6 0.000227009 0.000655133 0.000112724 10 1 0.000085318 -0.000008066 0.000006061 11 1 0.000017231 -0.000113790 0.000097019 12 1 -0.000053215 -0.000061785 -0.000128711 13 6 0.000503988 -0.000155272 -0.000115745 14 1 -0.000015207 -0.000044864 -0.000027519 15 1 0.000035596 0.000011920 0.000069640 16 1 0.000001892 0.000103464 -0.000042990 17 6 0.000115096 -0.000516012 -0.000558708 18 1 0.000015209 -0.000053543 -0.000077862 19 1 0.000018449 0.000102437 -0.000054486 20 1 -0.000009237 -0.000048690 0.000057749 21 6 0.000171266 0.000511679 -0.000425151 22 1 -0.000018611 0.000058661 0.000036587 23 1 -0.000101509 -0.000085634 0.000034884 24 1 0.000091224 0.000043575 -0.000063979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001352 RMS 0.000251202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000830032 RMS 0.000188300 Search for a local minimum. Step number 34 out of a maximum of 119 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 34 ITU= 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- -0.00921 0.00001 0.00013 0.00175 0.00227 Eigenvalues --- 0.00388 0.00465 0.00495 0.00611 0.00852 Eigenvalues --- 0.01360 0.01541 0.03626 0.04847 0.05239 Eigenvalues --- 0.05634 0.05662 0.05696 0.05834 0.05860 Eigenvalues --- 0.06433 0.06612 0.07630 0.07705 0.07987 Eigenvalues --- 0.08111 0.09819 0.13904 0.14086 0.15641 Eigenvalues --- 0.15841 0.15928 0.15992 0.15999 0.16001 Eigenvalues --- 0.16002 0.16016 0.16036 0.16092 0.16149 Eigenvalues --- 0.16152 0.16445 0.16693 0.22846 0.26714 Eigenvalues --- 0.29543 0.29967 0.31830 0.33681 0.34087 Eigenvalues --- 0.34432 0.34451 0.34594 0.34606 0.34696 Eigenvalues --- 0.34730 0.34747 0.34771 0.34819 0.34865 Eigenvalues --- 0.35052 0.35328 0.36323 0.41387 0.47056 Eigenvalues --- 1.60445 Eigenvalue 2 is 8.50D-06 Eigenvector: A9 A8 D34 D33 D35 1 -0.49465 0.38055 0.35907 0.35649 0.35340 A42 A41 R6 D2 D1 1 -0.34535 0.21376 -0.11295 -0.08589 -0.08084 Use linear search instead of GDIIS. RFO step: Lambda=-9.26186037D-03 EMin=-9.20816552D-03 I= 1 Eig= -9.21D-03 Dot1= -1.25D-04 I= 1 Stepn= -1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= 4.71D-05. Quartic linear search produced a step of -0.16154. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03669557 RMS(Int)= 0.00055163 Iteration 2 RMS(Cart)= 0.00091398 RMS(Int)= 0.00009950 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68918 -0.00040 0.00004 0.02476 0.02479 2.71397 R2 2.87338 -0.00045 -0.00020 -0.01251 -0.01271 2.86067 R3 2.88801 -0.00075 -0.00058 -0.00219 -0.00277 2.88525 R4 2.88660 -0.00065 -0.00047 -0.00531 -0.00578 2.88082 R5 1.82985 -0.00045 -0.00026 -0.02670 -0.02696 1.80288 R6 3.57010 0.00046 0.01098 0.05221 0.06318 3.63328 R7 2.66503 -0.00013 0.00012 -0.00262 -0.00250 2.66253 R8 2.66157 -0.00015 0.00042 -0.00422 -0.00380 2.65777 R9 2.05610 -0.00022 -0.00013 0.00167 0.00154 2.05764 R10 2.06768 -0.00004 0.00002 -0.00788 -0.00786 2.05982 R11 2.06790 -0.00009 -0.00003 -0.00675 -0.00679 2.06112 R12 2.06756 0.00006 0.00009 -0.00867 -0.00857 2.05899 R13 2.05397 0.00011 0.00012 0.00012 0.00024 2.05421 R14 2.06757 0.00009 0.00009 -0.00815 -0.00806 2.05951 R15 2.05914 0.00005 0.00006 -0.00304 -0.00298 2.05616 R16 2.05994 0.00003 0.00005 -0.00024 -0.00019 2.05975 R17 2.05917 0.00011 0.00011 -0.00404 -0.00394 2.05523 R18 2.06153 -0.00007 -0.00002 0.00150 0.00147 2.06300 R19 2.06328 -0.00002 -0.00005 -0.00517 -0.00522 2.05806 R20 2.06079 -0.00007 -0.00006 -0.00399 -0.00405 2.05674 R21 2.05977 -0.00006 -0.00001 -0.00269 -0.00270 2.05707 R22 2.06382 -0.00007 -0.00008 -0.00441 -0.00449 2.05933 R23 2.06151 -0.00011 -0.00005 0.00056 0.00052 2.06203 A1 1.84845 -0.00005 -0.00039 -0.00561 -0.00595 1.84250 A2 1.91604 -0.00015 0.00000 -0.00467 -0.00466 1.91139 A3 1.91315 0.00002 0.00020 -0.01099 -0.01077 1.90239 A4 1.92986 0.00012 0.00005 0.00772 0.00769 1.93756 A5 1.93212 -0.00001 -0.00004 0.00877 0.00865 1.94077 A6 1.92286 0.00005 0.00017 0.00411 0.00417 1.92703 A7 1.88770 -0.00065 -0.00025 -0.02609 -0.02635 1.86135 A8 1.85406 0.00040 0.01198 0.03956 0.05148 1.90555 A9 2.22930 0.00041 -0.00931 0.01225 0.00309 2.23239 A10 1.97111 -0.00083 -0.00117 -0.03501 -0.03642 1.93469 A11 1.87230 0.00013 0.00031 -0.00637 -0.00612 1.86618 A12 1.93289 -0.00005 0.00018 -0.01830 -0.01827 1.91462 A13 1.93504 -0.00014 0.00022 -0.01913 -0.01906 1.91598 A14 1.91338 0.00000 -0.00042 0.01354 0.01305 1.92642 A15 1.90778 -0.00004 -0.00020 0.01779 0.01755 1.92533 A16 1.90216 0.00010 -0.00010 0.01297 0.01262 1.91478 A17 1.93234 0.00007 0.00018 -0.01948 -0.01947 1.91287 A18 1.87712 0.00009 0.00013 -0.00827 -0.00823 1.86890 A19 1.93583 -0.00007 0.00017 -0.01960 -0.01960 1.91623 A20 1.90952 -0.00007 -0.00026 0.01585 0.01551 1.92503 A21 1.90021 0.00002 -0.00001 0.01476 0.01450 1.91471 A22 1.90853 -0.00003 -0.00021 0.01737 0.01708 1.92561 A23 1.91853 0.00003 0.00016 -0.00930 -0.00915 1.90938 A24 1.93358 -0.00011 -0.00009 0.00582 0.00573 1.93931 A25 1.91881 0.00000 -0.00003 -0.00417 -0.00421 1.91460 A26 1.90054 0.00004 -0.00004 0.00117 0.00115 1.90169 A27 1.89154 0.00001 0.00001 0.00399 0.00397 1.89551 A28 1.90017 0.00003 -0.00001 0.00262 0.00262 1.90278 A29 1.93954 -0.00011 0.00001 -0.00433 -0.00439 1.93515 A30 1.92039 0.00010 0.00015 -0.02267 -0.02258 1.89781 A31 1.91646 0.00002 -0.00001 0.00190 0.00190 1.91837 A32 1.88944 0.00003 -0.00010 0.00576 0.00552 1.89496 A33 1.89743 0.00002 0.00006 0.00196 0.00202 1.89945 A34 1.89986 -0.00007 -0.00011 0.01822 0.01813 1.91799 A35 1.91845 -0.00003 -0.00010 0.00216 0.00207 1.92052 A36 1.91814 0.00018 0.00022 -0.02262 -0.02246 1.89568 A37 1.93991 -0.00007 -0.00003 -0.00513 -0.00521 1.93470 A38 1.89679 -0.00004 0.00015 0.01542 0.01558 1.91237 A39 1.89950 0.00003 -0.00006 0.00172 0.00166 1.90116 A40 1.89026 -0.00007 -0.00017 0.00924 0.00895 1.89921 A41 2.95792 -0.00005 -0.00226 0.03678 0.03465 2.99257 A42 3.25602 0.00003 -0.01374 0.07627 0.06263 3.31865 D1 -3.10278 0.00003 -0.00223 0.00993 0.00769 -3.09510 D2 1.09658 -0.00001 -0.00207 0.00646 0.00441 1.10099 D3 -1.01781 0.00001 -0.00240 0.01132 0.00893 -1.00888 D4 1.03887 0.00006 0.00003 -0.00142 -0.00137 1.03750 D5 3.14018 0.00006 0.00003 -0.00229 -0.00226 3.13792 D6 -1.04198 0.00003 -0.00006 0.00200 0.00193 -1.04005 D7 3.11358 -0.00008 -0.00017 -0.00617 -0.00636 3.10723 D8 -1.06829 -0.00008 -0.00017 -0.00704 -0.00724 -1.07553 D9 1.03273 -0.00011 -0.00026 -0.00275 -0.00305 1.02968 D10 -1.03359 0.00006 0.00004 0.01034 0.01042 -1.02318 D11 1.06772 0.00006 0.00004 0.00946 0.00953 1.07725 D12 -3.11444 0.00003 -0.00005 0.01376 0.01372 -3.10072 D13 3.08737 -0.00001 -0.00012 0.00366 0.00350 3.09087 D14 -1.10333 0.00003 -0.00015 -0.00677 -0.00688 -1.11020 D15 0.98746 0.00002 -0.00020 0.00275 0.00255 0.99001 D16 1.05414 0.00006 0.00032 0.00876 0.00905 1.06319 D17 -3.13655 0.00010 0.00030 -0.00168 -0.00133 -3.13788 D18 -1.04576 0.00010 0.00025 0.00784 0.00809 -1.03767 D19 -1.08728 -0.00005 0.00023 -0.01036 -0.01018 -1.09746 D20 1.00521 -0.00001 0.00021 -0.02080 -0.02056 0.98465 D21 3.09600 -0.00001 0.00015 -0.01128 -0.01113 3.08487 D22 -1.00651 -0.00007 0.00064 0.00363 0.00428 -1.00223 D23 1.08034 -0.00002 0.00089 0.00990 0.01077 1.09111 D24 -3.11056 -0.00003 0.00081 0.00337 0.00422 -3.10635 D25 1.02631 -0.00012 0.00026 -0.00466 -0.00442 1.02189 D26 3.11316 -0.00007 0.00051 0.00161 0.00207 3.11523 D27 -1.07774 -0.00008 0.00043 -0.00492 -0.00448 -1.08222 D28 -3.11678 0.00007 0.00041 0.01386 0.01428 -3.10250 D29 -1.02993 0.00011 0.00066 0.02014 0.02077 -1.00916 D30 1.06235 0.00010 0.00058 0.01360 0.01422 1.07657 D31 -1.92011 -0.00016 0.00215 -0.00057 0.00208 -1.91803 D32 1.93990 0.00022 -0.00531 0.01491 0.00915 1.94905 D33 0.57993 -0.00014 0.00111 0.00893 0.01016 0.59009 D34 2.66738 -0.00008 0.00089 0.01097 0.01193 2.67931 D35 -1.50197 -0.00009 0.00103 0.00216 0.00340 -1.49857 D36 3.10385 0.00004 -0.00085 0.03451 0.03352 3.13737 D37 -1.09188 0.00010 -0.00106 0.03655 0.03529 -1.05659 D38 1.02195 0.00009 -0.00093 0.02774 0.02676 1.04871 D39 -2.82823 -0.00005 0.00844 -0.00329 0.00516 -2.82307 D40 -0.74281 -0.00004 0.00830 -0.00034 0.00792 -0.73489 D41 1.34342 -0.00007 0.00822 0.00432 0.01243 1.35585 D42 1.09306 -0.00010 0.00085 -0.04091 -0.03995 1.05310 D43 -3.10470 -0.00009 0.00072 -0.03797 -0.03720 3.14128 D44 -1.01847 -0.00012 0.00064 -0.03330 -0.03269 -1.05116 Item Value Threshold Converged? Maximum Force 0.000830 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.131033 0.000006 NO RMS Displacement 0.036693 0.000004 NO Predicted change in Energy=-2.703088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578755 -0.011158 -0.021268 2 8 0 -0.664980 -0.039974 -1.128866 3 1 0 0.201153 -0.204871 -0.764413 4 8 0 1.942479 -0.109874 0.045117 5 6 0 2.510624 1.150718 -0.225548 6 1 0 1.692847 1.869376 -0.245059 7 1 0 3.223575 1.408246 0.557712 8 1 0 3.017399 1.127496 -1.191084 9 6 0 2.933052 -1.107537 0.083623 10 1 0 3.652593 -0.878037 0.868958 11 1 0 2.430862 -2.048064 0.295451 12 1 0 3.442817 -1.158754 -0.878293 13 6 0 -2.950393 0.184320 -0.631186 14 1 0 -3.163733 -0.637389 -1.311761 15 1 0 -3.721487 0.215920 0.138524 16 1 0 -2.972356 1.115084 -1.193352 17 6 0 -1.221072 1.148707 0.904970 18 1 0 -1.933665 1.222741 1.728698 19 1 0 -0.229278 0.972689 1.319044 20 1 0 -1.229316 2.083864 0.348210 21 6 0 -1.492363 -1.335978 0.727985 22 1 0 -1.709797 -2.161398 0.052444 23 1 0 -0.483658 -1.445641 1.125525 24 1 0 -2.201843 -1.360484 1.556663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436171 0.000000 3 H 1.938520 0.954045 0.000000 4 O 3.523243 2.860414 1.922650 0.000000 5 C 4.256137 3.509728 2.731603 1.408949 0.000000 6 H 3.780195 3.160076 2.607179 2.015924 1.088857 7 H 5.041061 4.479146 3.672220 2.051499 1.090008 8 H 4.877462 3.863518 3.144598 2.052981 1.090696 9 C 4.644292 3.944066 2.999541 1.406431 2.318134 10 H 5.376894 4.830641 3.877305 2.047750 2.572525 11 H 4.508473 3.955420 3.080954 2.014390 3.241914 12 H 5.221844 4.264792 3.381013 2.050329 2.574630 13 C 1.513804 2.349703 3.178280 4.948145 5.560681 14 H 2.137684 2.575679 3.436440 5.309689 6.047769 15 H 2.160648 3.318734 4.047155 5.674097 6.312337 16 H 2.141103 2.581143 3.463730 5.214396 5.567852 17 C 1.526808 2.420473 2.577157 3.511614 3.899183 18 H 2.170450 3.371896 3.579263 4.431117 4.855509 19 H 2.141374 2.684695 2.431607 2.740686 3.150321 20 H 2.155862 2.647813 2.919328 3.868415 3.897064 21 C 1.524464 2.410826 2.524807 3.710496 4.807992 22 H 2.155489 2.643402 2.854292 4.189025 5.372089 23 H 2.138250 2.662903 2.362274 2.972826 4.187146 24 H 2.167669 3.364188 3.535141 4.585216 5.629365 6 7 8 9 10 6 H 0.000000 7 H 1.788912 0.000000 8 H 1.788795 1.783147 0.000000 9 C 3.241628 2.576496 2.574367 0.000000 10 H 3.553860 2.346918 2.944385 1.089570 0.000000 11 H 4.022830 3.555736 3.554996 1.087040 1.786198 12 H 3.554287 2.949520 2.346435 1.089847 1.782048 13 C 4.954613 6.405416 6.067752 6.065869 6.854084 14 H 5.568492 6.962561 6.429291 6.272075 7.160710 15 H 5.674158 7.059125 6.929027 6.785089 7.490483 16 H 4.819993 6.445287 5.989768 6.437744 7.219114 17 C 3.214476 4.465740 4.728481 4.798124 5.278409 18 H 4.179167 5.291762 5.748672 5.641046 6.029818 19 H 2.635343 3.562517 4.106777 3.981700 4.323967 20 H 2.989483 4.508723 4.617212 5.251700 5.733853 21 C 4.622410 5.458922 5.485388 4.477911 5.167220 22 H 5.283336 6.110304 5.891483 4.761055 5.573952 23 H 4.195832 4.712818 4.923932 3.588005 4.182891 24 H 5.370923 6.172433 6.401613 5.347988 5.914399 11 12 13 14 15 11 H 0.000000 12 H 1.786785 0.000000 13 C 5.899161 6.537434 0.000000 14 H 5.989377 6.641252 1.088073 0.000000 15 H 6.557564 7.365521 1.089971 1.772725 0.000000 16 H 6.435589 6.813519 1.087582 1.766863 1.773016 17 C 4.891573 5.500570 2.506066 3.446443 2.776617 18 H 5.639279 6.432300 2.771481 3.770616 2.595891 19 H 4.153196 4.780755 3.439388 4.257290 3.763223 20 H 5.520192 5.817878 2.744010 3.728632 3.121554 21 C 4.010717 5.193029 2.506890 2.728016 2.779360 22 H 4.149332 5.331135 2.740222 2.509500 3.115437 23 H 3.089719 4.417555 3.439126 3.711663 3.770742 24 H 4.850297 6.150764 2.780904 3.110621 2.608733 16 17 18 19 20 16 H 0.000000 17 C 2.733328 0.000000 18 H 3.103038 1.091694 0.000000 19 H 3.722484 1.089080 1.770672 0.000000 20 H 2.520543 1.088379 1.772960 1.782500 0.000000 21 C 3.448132 2.505709 2.782664 2.697161 3.450904 22 H 3.725774 3.452889 3.783165 3.690354 4.282591 23 H 4.257713 2.706116 3.096224 2.439359 3.690207 24 H 3.779512 2.771760 2.602801 3.064502 3.777526 21 22 23 24 21 C 0.000000 22 H 1.088554 0.000000 23 H 1.089748 1.779671 0.000000 24 H 1.091178 1.773766 1.773497 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.570368 -0.024632 -0.002772 2 8 0 -0.658676 0.099700 -1.105472 3 1 0 0.210956 -0.094062 -0.764300 4 8 0 1.952179 -0.069952 0.050651 5 6 0 2.498039 1.224079 -0.061867 6 1 0 1.668025 1.925386 0.007818 7 1 0 3.208196 1.394929 0.747208 8 1 0 3.003008 1.329341 -1.022879 9 6 0 2.959786 -1.047441 -0.034746 10 1 0 3.677018 -0.904542 0.772917 11 1 0 2.474256 -2.015493 0.059017 12 1 0 3.468233 -0.970351 -0.995634 13 6 0 -2.946495 0.221128 -0.583699 14 1 0 -3.147222 -0.513557 -1.360777 15 1 0 -3.716319 0.143858 0.184049 16 1 0 -2.985644 1.213813 -1.026280 17 6 0 -1.230574 1.017635 1.059942 18 1 0 -1.942514 0.976789 1.886544 19 1 0 -0.234999 0.808867 1.448969 20 1 0 -1.256069 2.014247 0.623270 21 6 0 -1.459634 -1.430333 0.576655 22 1 0 -1.664379 -2.169394 -0.195886 23 1 0 -0.448323 -1.570927 0.957490 24 1 0 -2.166761 -1.569506 1.395966 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2306769 0.8673894 0.8083153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.2951865297 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.71D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000698 0.000642 0.002781 Ang= 0.34 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678155358 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0053 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 0.002770093 0.000384563 -0.005591880 2 8 -0.015609284 0.002524596 0.002388548 3 1 0.013529155 -0.001491412 0.002646509 4 8 -0.001043358 0.000125680 0.000837365 5 6 -0.006335884 -0.001222978 0.000576963 6 1 0.001910381 0.000799481 -0.000745863 7 1 0.001913367 0.002873473 0.000877286 8 1 0.001295891 0.002659995 -0.001725075 9 6 -0.006030523 -0.000258009 0.000644154 10 1 0.003214800 -0.001956585 0.001618829 11 1 0.002059126 -0.001088920 -0.000175006 12 1 0.002724394 -0.002478933 -0.001519985 13 6 -0.001167189 -0.000681066 -0.000107138 14 1 -0.001053143 -0.000390228 -0.001033080 15 1 0.000102212 0.000078635 0.000248883 16 1 -0.000635967 0.001102620 -0.000932175 17 6 -0.001781026 -0.003838071 -0.000410827 18 1 0.000615193 0.000069171 -0.000187514 19 1 0.001828881 0.002395908 0.001210029 20 1 0.000858979 0.000852473 -0.000250665 21 6 -0.001214962 0.003212286 0.000305311 22 1 0.000564336 -0.000594640 -0.000213377 23 1 0.000757097 -0.002676036 0.001263315 24 1 0.000727430 -0.000402002 0.000275392 ------------------------------------------------------------------- Cartesian Forces: Max 0.015609284 RMS 0.003107107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013534231 RMS 0.002172878 Search for a local minimum. Step number 35 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 ITU= 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93924. Iteration 1 RMS(Cart)= 0.03443409 RMS(Int)= 0.00048370 Iteration 2 RMS(Cart)= 0.00080948 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71397 -0.00568 -0.02329 0.00000 -0.02329 2.69068 R2 2.86067 0.00324 0.01194 0.00000 0.01194 2.87261 R3 2.88525 0.00015 0.00260 0.00000 0.00260 2.88785 R4 2.88082 0.00125 0.00543 0.00000 0.00543 2.88625 R5 1.80288 0.01353 0.02532 0.00000 0.02532 1.82821 R6 3.63328 -0.00013 -0.05935 0.00000 -0.05935 3.57394 R7 2.66253 0.00428 0.00235 0.00000 0.00235 2.66488 R8 2.65777 0.00550 0.00357 0.00000 0.00357 2.66134 R9 2.05764 -0.00089 -0.00145 0.00000 -0.00145 2.05619 R10 2.05982 0.00256 0.00739 0.00000 0.00739 2.06720 R11 2.06112 0.00207 0.00637 0.00000 0.00637 2.06749 R12 2.05899 0.00288 0.00805 0.00000 0.00805 2.06704 R13 2.05421 -0.00004 -0.00022 0.00000 -0.00022 2.05399 R14 2.05951 0.00273 0.00757 0.00000 0.00757 2.06708 R15 2.05616 0.00115 0.00280 0.00000 0.00280 2.05896 R16 2.05975 0.00011 0.00018 0.00000 0.00018 2.05993 R17 2.05523 0.00144 0.00370 0.00000 0.00370 2.05893 R18 2.06300 -0.00054 -0.00138 0.00000 -0.00138 2.06162 R19 2.05806 0.00174 0.00490 0.00000 0.00490 2.06297 R20 2.05674 0.00085 0.00380 0.00000 0.00380 2.06054 R21 2.05707 0.00047 0.00253 0.00000 0.00253 2.05960 R22 2.05933 0.00143 0.00422 0.00000 0.00422 2.06354 R23 2.06203 -0.00026 -0.00048 0.00000 -0.00048 2.06154 A1 1.84250 0.00022 0.00559 0.00000 0.00559 1.84809 A2 1.91139 -0.00058 0.00437 0.00000 0.00437 1.91576 A3 1.90239 0.00048 0.01011 0.00000 0.01011 1.91250 A4 1.93756 0.00029 -0.00723 0.00000 -0.00722 1.93034 A5 1.94077 -0.00033 -0.00812 0.00000 -0.00812 1.93265 A6 1.92703 -0.00007 -0.00391 0.00000 -0.00391 1.92312 A7 1.86135 0.00280 0.02475 0.00000 0.02475 1.88610 A8 1.90555 -0.00370 -0.04836 0.00000 -0.04836 1.85719 A9 2.23239 -0.00181 -0.00290 0.00000 -0.00290 2.22948 A10 1.93469 0.00605 0.03421 0.00000 0.03422 1.96891 A11 1.86618 0.00167 0.00575 0.00000 0.00575 1.87193 A12 1.91462 0.00278 0.01716 0.00000 0.01717 1.93179 A13 1.91598 0.00307 0.01790 0.00000 0.01791 1.93389 A14 1.92642 -0.00224 -0.01226 0.00000 -0.01225 1.91417 A15 1.92533 -0.00266 -0.01648 0.00000 -0.01648 1.90885 A16 1.91478 -0.00244 -0.01186 0.00000 -0.01184 1.90294 A17 1.91287 0.00327 0.01829 0.00000 0.01830 1.93117 A18 1.86890 0.00208 0.00773 0.00000 0.00773 1.87663 A19 1.91623 0.00320 0.01841 0.00000 0.01842 1.93465 A20 1.92503 -0.00273 -0.01457 0.00000 -0.01456 1.91047 A21 1.91471 -0.00281 -0.01362 0.00000 -0.01360 1.90111 A22 1.92561 -0.00281 -0.01604 0.00000 -0.01604 1.90957 A23 1.90938 0.00143 0.00860 0.00000 0.00860 1.91798 A24 1.93931 -0.00077 -0.00539 0.00000 -0.00539 1.93392 A25 1.91460 0.00077 0.00396 0.00000 0.00396 1.91855 A26 1.90169 -0.00033 -0.00108 0.00000 -0.00108 1.90061 A27 1.89551 -0.00090 -0.00372 0.00000 -0.00372 1.89178 A28 1.90278 -0.00022 -0.00246 0.00000 -0.00246 1.90032 A29 1.93515 -0.00006 0.00412 0.00000 0.00412 1.93927 A30 1.89781 0.00358 0.02121 0.00000 0.02121 1.91902 A31 1.91837 -0.00016 -0.00179 0.00000 -0.00179 1.91658 A32 1.89496 -0.00128 -0.00518 0.00000 -0.00517 1.88978 A33 1.89945 -0.00007 -0.00190 0.00000 -0.00190 1.89755 A34 1.91799 -0.00205 -0.01703 0.00000 -0.01703 1.90096 A35 1.92052 -0.00036 -0.00194 0.00000 -0.00194 1.91858 A36 1.89568 0.00367 0.02109 0.00000 0.02110 1.91678 A37 1.93470 0.00040 0.00489 0.00000 0.00490 1.93959 A38 1.91237 -0.00182 -0.01464 0.00000 -0.01464 1.89774 A39 1.90116 -0.00015 -0.00156 0.00000 -0.00156 1.89961 A40 1.89921 -0.00179 -0.00841 0.00000 -0.00840 1.89081 A41 2.99257 -0.00052 -0.03254 0.00000 -0.03255 2.96002 A42 3.31865 -0.00082 -0.05883 0.00000 -0.05883 3.25982 D1 -3.09510 0.00009 -0.00722 0.00000 -0.00722 -3.10232 D2 1.10099 -0.00007 -0.00414 0.00000 -0.00414 1.09685 D3 -1.00888 0.00007 -0.00839 0.00000 -0.00839 -1.01727 D4 1.03750 0.00038 0.00129 0.00000 0.00129 1.03879 D5 3.13792 0.00041 0.00212 0.00000 0.00212 3.14005 D6 -1.04005 0.00015 -0.00182 0.00000 -0.00182 -1.04186 D7 3.10723 -0.00003 0.00597 0.00000 0.00597 3.11320 D8 -1.07553 0.00000 0.00680 0.00000 0.00680 -1.06873 D9 1.02968 -0.00026 0.00286 0.00000 0.00286 1.03255 D10 -1.02318 -0.00015 -0.00978 0.00000 -0.00978 -1.03296 D11 1.07725 -0.00012 -0.00895 0.00000 -0.00895 1.06830 D12 -3.10072 -0.00038 -0.01289 0.00000 -0.01289 -3.11361 D13 3.09087 -0.00023 -0.00329 0.00000 -0.00329 3.08758 D14 -1.11020 0.00040 0.00646 0.00000 0.00646 -1.10375 D15 0.99001 0.00000 -0.00239 0.00000 -0.00239 0.98762 D16 1.06319 -0.00032 -0.00850 0.00000 -0.00850 1.05469 D17 -3.13788 0.00031 0.00125 0.00000 0.00125 -3.13664 D18 -1.03767 -0.00008 -0.00760 0.00000 -0.00760 -1.04527 D19 -1.09746 -0.00005 0.00956 0.00000 0.00957 -1.08789 D20 0.98465 0.00058 0.01931 0.00000 0.01931 1.00396 D21 3.08487 0.00019 0.01046 0.00000 0.01046 3.09533 D22 -1.00223 -0.00032 -0.00402 0.00000 -0.00402 -1.00625 D23 1.09111 -0.00050 -0.01011 0.00000 -0.01011 1.08100 D24 -3.10635 -0.00016 -0.00396 0.00000 -0.00396 -3.11031 D25 1.02189 0.00005 0.00415 0.00000 0.00415 1.02604 D26 3.11523 -0.00014 -0.00195 0.00000 -0.00194 3.11329 D27 -1.08222 0.00021 0.00421 0.00000 0.00421 -1.07802 D28 -3.10250 0.00013 -0.01342 0.00000 -0.01342 -3.11591 D29 -1.00916 -0.00005 -0.01951 0.00000 -0.01951 -1.02867 D30 1.07657 0.00029 -0.01336 0.00000 -0.01336 1.06321 D31 -1.91803 0.00190 -0.00195 0.00000 -0.00197 -1.92000 D32 1.94905 -0.00143 -0.00859 0.00000 -0.00858 1.94047 D33 0.59009 -0.00013 -0.00954 0.00000 -0.00955 0.58054 D34 2.67931 -0.00030 -0.01120 0.00000 -0.01120 2.66811 D35 -1.49857 0.00037 -0.00319 0.00000 -0.00320 -1.50177 D36 3.13737 -0.00027 -0.03149 0.00000 -0.03148 3.10589 D37 -1.05659 -0.00044 -0.03315 0.00000 -0.03314 -1.08973 D38 1.04871 0.00023 -0.02513 0.00000 -0.02513 1.02357 D39 -2.82307 0.00026 -0.00485 0.00000 -0.00485 -2.82792 D40 -0.73489 0.00002 -0.00744 0.00000 -0.00744 -0.74233 D41 1.35585 -0.00033 -0.01168 0.00000 -0.01167 1.34418 D42 1.05310 0.00034 0.03753 0.00000 0.03752 1.09062 D43 3.14128 0.00010 0.03494 0.00000 0.03494 -3.10697 D44 -1.05116 -0.00025 0.03070 0.00000 0.03070 -1.02046 Item Value Threshold Converged? Maximum Force 0.013534 0.000002 NO RMS Force 0.002173 0.000001 NO Maximum Displacement 0.123053 0.000006 NO RMS Displacement 0.034462 0.000004 NO Predicted change in Energy=-1.801315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553129 -0.005960 -0.031199 2 8 0 -0.653726 -0.024554 -1.134862 3 1 0 0.237967 -0.178593 -0.792654 4 8 0 1.928685 -0.120073 0.052840 5 6 0 2.467761 1.153660 -0.222204 6 1 0 1.635715 1.853379 -0.267272 7 1 0 3.162370 1.457715 0.566288 8 1 0 2.994415 1.153901 -1.181174 9 6 0 2.908551 -1.130882 0.091560 10 1 0 3.624759 -0.943154 0.896712 11 1 0 2.399077 -2.073780 0.272613 12 1 0 3.448688 -1.186019 -0.858031 13 6 0 -2.939062 0.181290 -0.626926 14 1 0 -3.162943 -0.637893 -1.309526 15 1 0 -3.697040 0.205530 0.156100 16 1 0 -2.979756 1.115532 -1.186062 17 6 0 -1.206111 1.156013 0.898714 18 1 0 -1.915865 1.223960 1.724445 19 1 0 -0.207615 1.013480 1.316378 20 1 0 -1.225962 2.093428 0.342107 21 6 0 -1.463741 -1.330378 0.724235 22 1 0 -1.686530 -2.157882 0.050830 23 1 0 -0.455105 -1.462996 1.121083 24 1 0 -2.166694 -1.355723 1.558097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423848 0.000000 3 H 1.953879 0.967446 0.000000 4 O 3.484697 2.844048 1.891246 0.000000 5 C 4.189124 3.459020 2.659378 1.410194 0.000000 6 H 3.698865 3.085594 2.521633 2.020597 1.088089 7 H 4.973457 4.433241 3.616125 2.067613 1.093916 8 H 4.831964 3.834036 3.086177 2.069198 1.094069 9 C 4.602945 3.926562 2.969967 1.408322 2.347738 10 H 5.343208 4.824578 3.861200 2.065490 2.643340 11 H 4.470806 3.936993 3.065439 2.021519 3.265873 12 H 5.205224 4.272638 3.365695 2.067930 2.615452 13 C 1.520120 2.350135 3.201640 4.924212 5.508452 14 H 2.150572 2.588989 3.470491 5.296117 6.008058 15 H 2.162444 3.313802 4.065953 5.636086 6.248747 16 H 2.150981 2.590914 3.490455 5.210988 5.532262 17 C 1.528182 2.415430 2.593696 3.488674 3.841067 18 H 2.174067 3.365623 3.597490 4.402414 4.796933 19 H 2.160007 2.699094 2.463249 2.728597 3.089421 20 H 2.157273 2.644758 2.931357 3.864591 3.852947 21 C 1.527335 2.411958 2.554089 3.663900 4.745829 22 H 2.157612 2.650214 2.886648 4.149993 5.319679 23 H 2.157861 2.682881 2.406746 2.937182 4.146619 24 H 2.173518 3.363497 3.562872 4.534838 5.562791 6 7 8 9 10 6 H 0.000000 7 H 1.783829 0.000000 8 H 1.780604 1.781610 0.000000 9 C 3.264151 2.643979 2.616765 0.000000 10 H 3.623775 2.467216 3.018706 1.093831 0.000000 11 H 4.036926 3.624958 3.589686 1.086923 1.780480 12 H 3.588009 3.016620 2.405413 1.093852 1.780199 13 C 4.884037 6.346692 6.038155 6.035942 6.831515 14 H 5.506346 6.922416 6.414052 6.250530 7.143778 15 H 5.597582 6.984822 6.889360 6.739732 7.448270 16 H 4.763525 6.396370 5.974296 6.430463 7.224663 17 C 3.149892 4.391488 4.687254 4.776173 5.267239 18 H 4.120294 5.213871 5.705995 5.611290 6.006666 19 H 2.571233 3.480917 4.063308 3.976047 4.323380 20 H 2.935671 4.439803 4.584177 5.249109 5.749601 21 C 4.552584 5.403639 5.447695 4.422331 5.106125 22 H 5.218113 6.070426 5.864894 4.708625 5.513698 23 H 4.159014 4.682358 4.903847 3.533326 4.118964 24 H 5.299870 6.107213 6.359156 5.287664 5.843678 11 12 13 14 15 11 H 0.000000 12 H 1.779932 0.000000 13 C 5.864319 6.536535 0.000000 14 H 5.958272 6.649658 1.089553 0.000000 15 H 6.509337 7.350258 1.090067 1.773324 0.000000 16 H 6.421159 6.835908 1.089540 1.767285 1.773132 17 C 4.880670 5.498947 2.506149 3.453058 2.767602 18 H 5.621532 6.423053 2.768219 3.771827 2.582536 19 H 4.173183 4.788987 3.453951 4.284433 3.764986 20 H 5.523709 5.835020 2.744087 3.733618 3.115283 21 C 3.959541 5.162979 2.507459 2.739162 2.769372 22 H 4.092486 5.304809 2.738597 2.518081 3.104666 23 H 3.039623 4.385567 3.453875 3.731092 3.771647 24 H 4.797326 6.115471 2.780878 3.119463 2.597126 16 17 18 19 20 16 H 0.000000 17 C 2.737471 0.000000 18 H 3.100754 1.090962 0.000000 19 H 3.735959 1.091675 1.768881 0.000000 20 H 2.523366 1.090391 1.772794 1.775535 0.000000 21 C 3.453985 2.505785 2.780194 2.724363 3.453261 22 H 3.730626 3.454216 3.780269 3.721066 4.286094 23 H 4.283175 2.733618 3.117307 2.496462 3.721448 24 H 3.781346 2.768813 2.597182 3.083754 3.776275 21 22 23 24 21 C 0.000000 22 H 1.089895 0.000000 23 H 1.091981 1.773335 0.000000 24 H 1.090922 1.773660 1.769754 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545435 -0.027816 -0.008924 2 8 0 -0.651253 0.112600 -1.108044 3 1 0 0.245441 -0.061767 -0.789471 4 8 0 1.938459 -0.069138 0.053408 5 6 0 2.446461 1.241336 -0.061649 6 1 0 1.598180 1.921339 -0.017448 7 1 0 3.137671 1.461063 0.757253 8 1 0 2.968269 1.373582 -1.014127 9 6 0 2.941711 -1.053430 -0.036187 10 1 0 3.657296 -0.950657 0.784690 11 1 0 2.455161 -2.023327 0.026825 12 1 0 3.478331 -0.976967 -0.986294 13 6 0 -2.938240 0.199410 -0.573925 14 1 0 -3.146375 -0.533349 -1.352943 15 1 0 -3.692737 0.107911 0.207490 16 1 0 -3.003352 1.194843 -1.012070 17 6 0 -1.220948 1.017043 1.057996 18 1 0 -1.928041 0.964715 1.887141 19 1 0 -0.217380 0.847208 1.452662 20 1 0 -1.265284 2.015801 0.622716 21 6 0 -1.421622 -1.433592 0.575216 22 1 0 -1.628427 -2.175724 -0.195720 23 1 0 -0.408249 -1.590757 0.950445 24 1 0 -2.119710 -1.579310 1.400777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2071972 0.8826641 0.8197597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.9994749658 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000035 0.000173 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000660 -0.000607 -0.002608 Ang= -0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679142699 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0055 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 -0.000232892 -0.000030577 0.000548308 2 8 -0.000749525 0.000261015 0.000211703 3 1 -0.000147067 -0.000029268 0.000157445 4 8 -0.000200823 -0.000273442 -0.000138314 5 6 -0.000115803 -0.000117497 0.000295876 6 1 0.000313800 -0.000041917 -0.000107192 7 1 0.000055635 0.000135394 0.000061227 8 1 -0.000032743 0.000101028 -0.000058853 9 6 -0.000149878 0.000622937 0.000140931 10 1 0.000270103 -0.000128126 0.000102392 11 1 0.000141659 -0.000171711 0.000082580 12 1 0.000112215 -0.000208103 -0.000208888 13 6 0.000407289 -0.000188357 -0.000112857 14 1 -0.000078623 -0.000065647 -0.000087381 15 1 0.000039838 0.000015955 0.000080689 16 1 -0.000037754 0.000163640 -0.000095953 17 6 0.000004374 -0.000721091 -0.000551302 18 1 0.000051701 -0.000045844 -0.000084678 19 1 0.000121945 0.000242682 0.000020944 20 1 0.000042961 0.000006220 0.000039425 21 6 0.000089484 0.000678808 -0.000381495 22 1 0.000016860 0.000018957 0.000021566 23 1 -0.000052745 -0.000241630 0.000107590 24 1 0.000129990 0.000016573 -0.000043763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749525 RMS 0.000237561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000732739 RMS 0.000180829 Search for a local minimum. Step number 36 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 36 ITU= 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00211 0.00006 0.00031 0.00150 0.00243 Eigenvalues --- 0.00344 0.00472 0.00520 0.00804 0.01105 Eigenvalues --- 0.01370 0.01727 0.03225 0.04941 0.05625 Eigenvalues --- 0.05666 0.05687 0.05717 0.05808 0.05850 Eigenvalues --- 0.06499 0.07602 0.07633 0.07821 0.08003 Eigenvalues --- 0.11325 0.12398 0.14445 0.15042 0.15706 Eigenvalues --- 0.15915 0.15996 0.16000 0.16001 0.16003 Eigenvalues --- 0.16025 0.16064 0.16085 0.16114 0.16170 Eigenvalues --- 0.16355 0.17144 0.17950 0.24702 0.26579 Eigenvalues --- 0.29785 0.31225 0.33418 0.34065 0.34431 Eigenvalues --- 0.34488 0.34590 0.34628 0.34670 0.34722 Eigenvalues --- 0.34769 0.34795 0.34835 0.34895 0.35070 Eigenvalues --- 0.35226 0.36975 0.38397 0.41579 0.44797 Eigenvalues --- 2.95518 RFO step: Lambda=-2.11132647D-03 EMin=-2.10907640D-03 I= 1 Eig= -2.11D-03 Dot1= 1.21D-05 I= 1 Stepn= 1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.21D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= -2.48D-05. Quartic linear search produced a step of -0.00313. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03272797 RMS(Int)= 0.00044190 Iteration 2 RMS(Cart)= 0.00066393 RMS(Int)= 0.00009510 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69068 -0.00073 0.00000 0.01191 0.01190 2.70258 R2 2.87261 -0.00023 0.00000 0.00399 0.00399 2.87660 R3 2.88785 -0.00070 0.00000 0.00739 0.00740 2.89524 R4 2.88625 -0.00054 0.00000 0.00696 0.00696 2.89320 R5 1.82821 0.00036 0.00001 0.00192 0.00192 1.83013 R6 3.57394 0.00042 -0.00001 0.11330 0.11329 3.68723 R7 2.66488 0.00012 0.00000 -0.01371 -0.01371 2.65117 R8 2.66134 0.00018 0.00000 -0.01807 -0.01807 2.64328 R9 2.05619 -0.00026 0.00000 0.00361 0.00361 2.05980 R10 2.06720 0.00012 0.00000 0.00151 0.00151 2.06871 R11 2.06749 0.00004 0.00000 0.00285 0.00286 2.07035 R12 2.06704 0.00023 0.00000 -0.00167 -0.00167 2.06537 R13 2.05399 0.00009 0.00000 -0.00162 -0.00162 2.05236 R14 2.06708 0.00025 0.00000 -0.00170 -0.00170 2.06538 R15 2.05896 0.00012 0.00000 -0.00263 -0.00263 2.05632 R16 2.05993 0.00003 0.00000 -0.00073 -0.00073 2.05920 R17 2.05893 0.00019 0.00000 -0.00415 -0.00415 2.05478 R18 2.06162 -0.00010 0.00000 0.00159 0.00159 2.06321 R19 2.06297 0.00009 0.00000 0.00342 0.00342 2.06638 R20 2.06054 -0.00002 0.00000 0.00078 0.00078 2.06132 R21 2.05960 -0.00003 0.00000 0.00104 0.00104 2.06064 R22 2.06354 0.00002 0.00000 0.00295 0.00295 2.06650 R23 2.06154 -0.00012 0.00000 0.00285 0.00285 2.06440 A1 1.84809 -0.00003 0.00000 0.00454 0.00463 1.85271 A2 1.91576 -0.00017 0.00000 -0.01457 -0.01459 1.90117 A3 1.91250 0.00005 0.00000 -0.01303 -0.01306 1.89944 A4 1.93034 0.00013 0.00000 0.00946 0.00940 1.93974 A5 1.93265 -0.00003 0.00000 0.00828 0.00821 1.94086 A6 1.92312 0.00004 0.00000 0.00472 0.00454 1.92766 A7 1.88610 -0.00044 0.00001 -0.00349 -0.00349 1.88261 A8 1.85719 0.00016 -0.00001 -0.02277 -0.02287 1.83432 A9 2.22948 0.00030 0.00000 -0.02254 -0.02247 2.20702 A10 1.96891 -0.00044 0.00001 0.02460 0.02425 1.99315 A11 1.87193 0.00022 0.00000 0.00400 0.00400 1.87593 A12 1.93179 0.00011 0.00000 0.00138 0.00137 1.93316 A13 1.93389 0.00005 0.00000 -0.00942 -0.00943 1.92447 A14 1.91417 -0.00013 0.00000 0.00556 0.00554 1.91971 A15 1.90885 -0.00020 0.00000 -0.00077 -0.00077 1.90808 A16 1.90294 -0.00006 0.00000 -0.00058 -0.00060 1.90234 A17 1.93117 0.00025 0.00000 0.00387 0.00387 1.93504 A18 1.87663 0.00021 0.00000 0.00106 0.00105 1.87768 A19 1.93465 0.00012 0.00000 -0.00853 -0.00853 1.92611 A20 1.91047 -0.00023 0.00000 0.00483 0.00482 1.91529 A21 1.90111 -0.00015 0.00000 -0.00078 -0.00078 1.90033 A22 1.90957 -0.00020 0.00000 -0.00031 -0.00033 1.90925 A23 1.91798 0.00011 0.00000 -0.00339 -0.00339 1.91459 A24 1.93392 -0.00015 0.00000 0.00065 0.00065 1.93458 A25 1.91855 0.00005 0.00000 0.00262 0.00262 1.92117 A26 1.90061 0.00002 0.00000 0.00025 0.00025 1.90086 A27 1.89178 -0.00005 0.00000 0.00109 0.00109 1.89287 A28 1.90032 0.00002 0.00000 -0.00121 -0.00121 1.89912 A29 1.93927 -0.00010 0.00000 -0.00136 -0.00136 1.93791 A30 1.91902 0.00031 0.00000 -0.00249 -0.00249 1.91653 A31 1.91658 0.00001 0.00000 0.00555 0.00555 1.92213 A32 1.88978 -0.00005 0.00000 0.00013 0.00012 1.88990 A33 1.89755 0.00001 0.00000 -0.00072 -0.00072 1.89684 A34 1.90096 -0.00018 0.00000 -0.00118 -0.00118 1.89978 A35 1.91858 -0.00005 0.00000 0.00558 0.00558 1.92416 A36 1.91678 0.00039 0.00000 0.00174 0.00174 1.91852 A37 1.93959 -0.00004 0.00000 -0.00207 -0.00207 1.93753 A38 1.89774 -0.00015 0.00000 -0.00347 -0.00347 1.89426 A39 1.89961 0.00002 0.00000 -0.00114 -0.00114 1.89846 A40 1.89081 -0.00017 0.00000 -0.00081 -0.00081 1.88999 A41 2.96002 -0.00008 -0.00001 0.01462 0.01474 2.97476 A42 3.25982 -0.00003 -0.00001 -0.01768 -0.01757 3.24225 D1 -3.10232 0.00003 0.00000 0.00399 0.00399 -3.09832 D2 1.09685 -0.00001 0.00000 -0.00213 -0.00204 1.09481 D3 -1.01727 0.00001 0.00000 0.00951 0.00942 -1.00785 D4 1.03879 0.00008 0.00000 0.00118 0.00118 1.03996 D5 3.14005 0.00008 0.00000 -0.00030 -0.00030 3.13974 D6 -1.04186 0.00004 0.00000 0.00032 0.00032 -1.04154 D7 3.11320 -0.00008 0.00000 -0.00851 -0.00852 3.10467 D8 -1.06873 -0.00008 0.00000 -0.01000 -0.01001 -1.07874 D9 1.03255 -0.00012 0.00000 -0.00937 -0.00938 1.02317 D10 -1.03296 0.00005 0.00000 0.00967 0.00968 -1.02328 D11 1.06830 0.00005 0.00000 0.00819 0.00820 1.07650 D12 -3.11361 0.00001 0.00000 0.00882 0.00882 -3.10479 D13 3.08758 -0.00002 0.00000 0.02229 0.02228 3.10986 D14 -1.10375 0.00005 0.00000 0.01995 0.01994 -1.08381 D15 0.98762 0.00002 0.00000 0.02041 0.02040 1.00802 D16 1.05469 0.00004 0.00000 0.01991 0.01994 1.07463 D17 -3.13664 0.00011 0.00000 0.01757 0.01760 -3.11904 D18 -1.04527 0.00008 0.00000 0.01803 0.01806 -1.02721 D19 -1.08789 -0.00005 0.00000 -0.00022 -0.00023 -1.08813 D20 1.00396 0.00003 0.00000 -0.00256 -0.00257 1.00139 D21 3.09533 0.00000 0.00000 -0.00210 -0.00211 3.09321 D22 -1.00625 -0.00008 0.00000 -0.01592 -0.01591 -1.02216 D23 1.08100 -0.00005 0.00000 -0.01564 -0.01563 1.06536 D24 -3.11031 -0.00004 0.00000 -0.01684 -0.01684 -3.12715 D25 1.02604 -0.00011 0.00000 -0.01335 -0.01337 1.01267 D26 3.11329 -0.00008 0.00000 -0.01307 -0.01309 3.10020 D27 -1.07802 -0.00006 0.00000 -0.01428 -0.01429 -1.09231 D28 -3.11591 0.00007 0.00000 0.00750 0.00751 -3.10840 D29 -1.02867 0.00010 0.00000 0.00778 0.00779 -1.02088 D30 1.06321 0.00012 0.00000 0.00658 0.00659 1.06980 D31 -1.92000 -0.00003 0.00000 0.00843 0.00901 -1.91099 D32 1.94047 0.00012 0.00000 0.03058 0.03003 1.97050 D33 0.58054 -0.00013 0.00000 -0.01418 -0.01409 0.56646 D34 2.66811 -0.00009 0.00000 -0.00421 -0.00410 2.66401 D35 -1.50177 -0.00006 0.00000 -0.01033 -0.01022 -1.51199 D36 3.10589 0.00003 -0.00001 -0.04795 -0.04807 3.05781 D37 -1.08973 0.00007 -0.00001 -0.03798 -0.03809 -1.12782 D38 1.02357 0.00010 -0.00001 -0.04410 -0.04421 0.97937 D39 -2.82792 -0.00004 0.00000 -0.01025 -0.01032 -2.83824 D40 -0.74233 -0.00004 0.00000 -0.00150 -0.00156 -0.74389 D41 1.34418 -0.00009 0.00000 -0.00616 -0.00623 1.33795 D42 1.09062 -0.00007 0.00001 0.02608 0.02615 1.11678 D43 -3.10697 -0.00008 0.00001 0.03483 0.03491 -3.07206 D44 -1.02046 -0.00013 0.00001 0.03017 0.03025 -0.99021 Item Value Threshold Converged? Maximum Force 0.000733 0.000002 NO RMS Force 0.000181 0.000001 NO Maximum Displacement 0.108942 0.000006 NO RMS Displacement 0.032852 0.000004 NO Predicted change in Energy=-4.480017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574631 0.001221 -0.033689 2 8 0 -0.667796 -0.019396 -1.139375 3 1 0 0.223691 -0.164241 -0.789817 4 8 0 1.966729 -0.126484 0.086288 5 6 0 2.484224 1.149125 -0.184370 6 1 0 1.642542 1.839781 -0.235942 7 1 0 3.177267 1.461870 0.603209 8 1 0 3.012124 1.148592 -1.144379 9 6 0 2.923357 -1.146939 0.077963 10 1 0 3.655498 -1.000803 0.876180 11 1 0 2.401102 -2.087461 0.226960 12 1 0 3.446151 -1.170201 -0.881566 13 6 0 -2.965415 0.167584 -0.629699 14 1 0 -3.178293 -0.661783 -1.301208 15 1 0 -3.722620 0.191132 0.153559 16 1 0 -3.019745 1.093107 -1.197832 17 6 0 -1.219701 1.180064 0.878273 18 1 0 -1.912640 1.247371 1.719311 19 1 0 -0.209369 1.049969 1.275778 20 1 0 -1.259915 2.114409 0.316814 21 6 0 -1.453666 -1.320589 0.729330 22 1 0 -1.674261 -2.159384 0.068397 23 1 0 -0.436108 -1.438041 1.112235 24 1 0 -2.143821 -1.348901 1.575672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430146 0.000000 3 H 1.957823 0.968463 0.000000 4 O 3.545692 2.907652 1.951196 0.000000 5 C 4.220746 3.494668 2.683562 1.402938 0.000000 6 H 3.710985 3.100063 2.517145 2.018694 1.089997 7 H 5.011953 4.473842 3.648064 2.062881 1.094715 8 H 4.856791 3.860833 3.102354 2.057476 1.095580 9 C 4.643559 3.955963 3.001155 1.398762 2.352353 10 H 5.402423 4.869959 3.905468 2.059201 2.668116 11 H 4.498554 3.944858 3.077942 2.013430 3.263677 12 H 5.224881 4.279647 3.377073 2.052992 2.605889 13 C 1.522230 2.360887 3.210319 4.992510 5.555205 14 H 2.148932 2.596430 3.475998 5.355645 6.049034 15 H 2.164482 3.323846 4.073036 5.698605 6.289424 16 H 2.153091 2.602450 3.502468 5.291624 5.596778 17 C 1.532097 2.411267 2.583227 3.533786 3.853469 18 H 2.177189 3.365475 3.585008 4.427612 4.792293 19 H 2.162989 2.680795 2.434857 2.744873 3.065502 20 H 2.165055 2.650324 2.935637 3.935222 3.898914 21 C 1.531017 2.408891 2.541353 3.679469 4.737226 22 H 2.165308 2.655416 2.884328 4.170109 5.320067 23 H 2.163527 2.671326 2.382373 2.923419 4.111320 24 H 2.176430 3.364181 3.550221 4.539734 5.545870 6 7 8 9 10 6 H 0.000000 7 H 1.789518 0.000000 8 H 1.782907 1.783110 0.000000 9 C 3.264892 2.673245 2.602202 0.000000 10 H 3.654823 2.523485 3.019353 1.092949 0.000000 11 H 4.026527 3.652635 3.567345 1.086063 1.782083 12 H 3.567888 3.033917 2.373657 1.092954 1.778255 13 C 4.917779 6.397483 6.079329 6.075063 6.889796 14 H 5.534714 6.966337 6.451613 6.274362 7.180296 15 H 5.626252 7.030320 6.925182 6.779761 7.508629 16 H 4.818680 6.463954 6.032361 6.478111 7.296908 17 C 3.141518 4.414567 4.690464 4.818752 5.340763 18 H 4.100401 5.215252 5.697700 5.640356 6.063771 19 H 2.517672 3.477257 4.030496 4.009381 4.393466 20 H 2.967358 4.494042 4.617164 5.309727 5.846257 21 C 4.528376 5.404029 5.436076 4.428631 5.121268 22 H 5.204529 6.077568 5.863082 4.707784 5.513724 23 H 4.108830 4.661017 4.865520 3.527105 4.121667 24 H 5.271260 6.095908 6.341917 5.287742 5.851714 11 12 13 14 15 11 H 0.000000 12 H 1.778292 0.000000 13 C 5.883758 6.554486 0.000000 14 H 5.957978 6.657165 1.088159 0.000000 15 H 6.534321 7.369938 1.089682 1.772033 0.000000 16 H 6.444504 6.857872 1.087345 1.765067 1.770268 17 C 4.920482 5.512799 2.519249 3.461014 2.787077 18 H 5.653016 6.428519 2.791438 3.790815 2.615960 19 H 4.214030 4.790210 3.464858 4.287827 3.786807 20 H 5.573763 5.862750 2.755857 3.742380 3.128987 21 C 3.962286 5.160021 2.519326 2.744348 2.786569 22 H 4.079080 5.300899 2.751218 2.526013 3.118967 23 H 3.042240 4.372519 3.465510 3.734549 3.791362 24 H 4.798002 6.108825 2.799715 3.133480 2.624255 16 17 18 19 20 16 H 0.000000 17 C 2.749170 0.000000 18 H 3.123973 1.091806 0.000000 19 H 3.744172 1.093483 1.771108 0.000000 20 H 2.536576 1.090804 1.773359 1.776595 0.000000 21 C 3.463017 2.515987 2.790186 2.732477 3.465101 22 H 3.740636 3.466185 3.793194 3.728757 4.301012 23 H 4.291655 2.742851 3.124120 2.503668 3.732460 24 H 3.797759 2.781372 2.610499 3.096227 3.789529 21 22 23 24 21 C 0.000000 22 H 1.090445 0.000000 23 H 1.093543 1.772838 0.000000 24 H 1.092433 1.774611 1.771723 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.568040 -0.028248 -0.005970 2 8 0 -0.672046 0.089724 -1.114390 3 1 0 0.226495 -0.064968 -0.787869 4 8 0 1.976504 -0.067955 0.075045 5 6 0 2.456348 1.242672 -0.067222 6 1 0 1.595699 1.911051 -0.041783 7 1 0 3.148435 1.492657 0.743286 8 1 0 2.974472 1.355077 -1.025976 9 6 0 2.960434 -1.054924 -0.044572 10 1 0 3.696245 -0.970599 0.759175 11 1 0 2.465495 -2.020054 0.011032 12 1 0 3.474077 -0.965313 -1.005139 13 6 0 -2.968711 0.158990 -0.571875 14 1 0 -3.165608 -0.603072 -1.323263 15 1 0 -3.718430 0.081086 0.215054 16 1 0 -3.053883 1.135827 -1.041826 17 6 0 -1.236269 1.060744 1.019382 18 1 0 -1.922366 1.022255 1.867809 19 1 0 -0.218857 0.919161 1.394258 20 1 0 -1.307505 2.046069 0.556873 21 6 0 -1.403527 -1.417183 0.616774 22 1 0 -1.607776 -2.189917 -0.125004 23 1 0 -0.379382 -1.544499 0.978371 24 1 0 -2.084184 -1.551216 1.460663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2020492 0.8701925 0.8080470 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.6538650841 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.77D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011338 -0.001315 -0.001796 Ang= 1.32 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678709992 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0055 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 0.005092489 -0.000109054 -0.000463769 2 8 -0.001747121 0.000348446 0.001378379 3 1 -0.001197600 -0.000008208 -0.000132673 4 8 -0.011451261 0.000070566 0.001475429 5 6 0.003318238 0.001516308 -0.001735957 6 1 0.001414386 -0.000759850 0.000383039 7 1 -0.000213354 0.000632622 -0.000281957 8 1 -0.000083157 0.001362825 0.000459864 9 6 0.003826967 -0.000214117 -0.001271424 10 1 0.000906524 -0.000432591 0.000799459 11 1 0.000147717 -0.000762988 0.000535088 12 1 0.001281397 -0.001245613 -0.000814521 13 6 0.002734471 -0.001140463 0.001622972 14 1 -0.000393820 -0.000690749 -0.000638340 15 1 0.000094888 -0.000102766 0.000464266 16 1 0.000208826 0.001333726 -0.000774368 17 6 -0.001368099 -0.002684493 0.000086955 18 1 0.000417491 0.000083885 -0.000278035 19 1 -0.001110900 0.000109305 -0.000292269 20 1 -0.000076401 -0.000705890 -0.000259132 21 6 -0.001283117 0.002270882 0.000861337 22 1 -0.000143642 0.000833884 -0.000197206 23 1 -0.001031669 0.000444847 -0.000291666 24 1 0.000656747 -0.000150513 -0.000635468 ------------------------------------------------------------------- Cartesian Forces: Max 0.011451261 RMS 0.001852974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006155915 RMS 0.001242293 Search for a local minimum. Step number 37 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 ITU= 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98678. Iteration 1 RMS(Cart)= 0.03240791 RMS(Int)= 0.00042551 Iteration 2 RMS(Cart)= 0.00063294 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70258 -0.00302 -0.01174 0.00000 -0.01174 2.69084 R2 2.87660 -0.00275 -0.00394 0.00000 -0.00394 2.87266 R3 2.89524 -0.00340 -0.00730 0.00000 -0.00730 2.88794 R4 2.89320 -0.00321 -0.00686 0.00000 -0.00686 2.88634 R5 1.83013 -0.00212 -0.00190 0.00000 -0.00190 1.82823 R6 3.68723 -0.00096 -0.11179 0.00000 -0.11179 3.57543 R7 2.65117 0.00437 0.01353 0.00000 0.01353 2.66470 R8 2.64328 0.00616 0.01783 0.00000 0.01783 2.66110 R9 2.05980 -0.00159 -0.00356 0.00000 -0.00356 2.05624 R10 2.06871 -0.00016 -0.00149 0.00000 -0.00149 2.06722 R11 2.07035 -0.00044 -0.00282 0.00000 -0.00282 2.06753 R12 2.06537 0.00113 0.00164 0.00000 0.00164 2.06702 R13 2.05236 0.00066 0.00160 0.00000 0.00160 2.05396 R14 2.06538 0.00136 0.00167 0.00000 0.00167 2.06706 R15 2.05632 0.00100 0.00260 0.00000 0.00260 2.05892 R16 2.05920 0.00027 0.00072 0.00000 0.00072 2.05992 R17 2.05478 0.00153 0.00409 0.00000 0.00409 2.05888 R18 2.06321 -0.00047 -0.00157 0.00000 -0.00157 2.06164 R19 2.06638 -0.00115 -0.00337 0.00000 -0.00337 2.06301 R20 2.06132 -0.00047 -0.00077 0.00000 -0.00077 2.06055 R21 2.06064 -0.00049 -0.00103 0.00000 -0.00103 2.05962 R22 2.06650 -0.00111 -0.00291 0.00000 -0.00291 2.06358 R23 2.06440 -0.00090 -0.00282 0.00000 -0.00282 2.06158 A1 1.85271 -0.00111 -0.00457 0.00000 -0.00457 1.84815 A2 1.90117 0.00089 0.01440 0.00000 0.01440 1.91557 A3 1.89944 0.00101 0.01288 0.00000 0.01288 1.91233 A4 1.93974 0.00009 -0.00928 0.00000 -0.00927 1.93046 A5 1.94086 -0.00007 -0.00810 0.00000 -0.00810 1.93276 A6 1.92766 -0.00077 -0.00448 0.00000 -0.00448 1.92318 A7 1.88261 -0.00062 0.00344 0.00000 0.00344 1.88606 A8 1.83432 0.00208 0.02257 0.00000 0.02257 1.85689 A9 2.20702 0.00148 0.02217 0.00000 0.02217 2.22918 A10 1.99315 -0.00396 -0.02393 0.00000 -0.02392 1.96923 A11 1.87593 -0.00022 -0.00394 0.00000 -0.00394 1.87198 A12 1.93316 0.00054 -0.00135 0.00000 -0.00135 1.93181 A13 1.92447 0.00200 0.00930 0.00000 0.00930 1.93377 A14 1.91971 -0.00072 -0.00546 0.00000 -0.00546 1.91425 A15 1.90808 -0.00073 0.00076 0.00000 0.00076 1.90884 A16 1.90234 -0.00088 0.00059 0.00000 0.00059 1.90293 A17 1.93504 0.00031 -0.00382 0.00000 -0.00382 1.93122 A18 1.87768 0.00015 -0.00104 0.00000 -0.00104 1.87664 A19 1.92611 0.00204 0.00842 0.00000 0.00842 1.93454 A20 1.91529 -0.00081 -0.00475 0.00000 -0.00475 1.91054 A21 1.90033 -0.00089 0.00077 0.00000 0.00077 1.90110 A22 1.90925 -0.00083 0.00032 0.00000 0.00032 1.90957 A23 1.91459 0.00048 0.00334 0.00000 0.00334 1.91793 A24 1.93458 -0.00058 -0.00064 0.00000 -0.00064 1.93393 A25 1.92117 -0.00036 -0.00258 0.00000 -0.00258 1.91859 A26 1.90086 0.00007 -0.00024 0.00000 -0.00024 1.90061 A27 1.89287 0.00002 -0.00107 0.00000 -0.00107 1.89180 A28 1.89912 0.00040 0.00119 0.00000 0.00119 1.90031 A29 1.93791 0.00041 0.00134 0.00000 0.00134 1.93925 A30 1.91653 0.00015 0.00246 0.00000 0.00246 1.91899 A31 1.92213 -0.00092 -0.00548 0.00000 -0.00548 1.91665 A32 1.88990 -0.00018 -0.00012 0.00000 -0.00012 1.88978 A33 1.89684 0.00025 0.00071 0.00000 0.00071 1.89754 A34 1.89978 0.00031 0.00116 0.00000 0.00116 1.90094 A35 1.92416 -0.00102 -0.00551 0.00000 -0.00551 1.91865 A36 1.91852 -0.00024 -0.00171 0.00000 -0.00171 1.91680 A37 1.93753 0.00051 0.00204 0.00000 0.00204 1.93957 A38 1.89426 0.00060 0.00343 0.00000 0.00343 1.89769 A39 1.89846 0.00023 0.00113 0.00000 0.00113 1.89959 A40 1.88999 -0.00006 0.00080 0.00000 0.00080 1.89080 A41 2.97476 -0.00079 -0.01455 0.00000 -0.01455 2.96021 A42 3.24225 0.00024 0.01734 0.00000 0.01733 3.25958 D1 -3.09832 -0.00010 -0.00394 0.00000 -0.00394 -3.10226 D2 1.09481 -0.00006 0.00201 0.00000 0.00201 1.09682 D3 -1.00785 -0.00027 -0.00929 0.00000 -0.00929 -1.01714 D4 1.03996 0.00005 -0.00116 0.00000 -0.00116 1.03880 D5 3.13974 0.00007 0.00030 0.00000 0.00030 3.14004 D6 -1.04154 -0.00005 -0.00032 0.00000 -0.00032 -1.04186 D7 3.10467 0.00050 0.00841 0.00000 0.00841 3.11308 D8 -1.07874 0.00052 0.00987 0.00000 0.00987 -1.06886 D9 1.02317 0.00041 0.00926 0.00000 0.00926 1.03242 D10 -1.02328 -0.00047 -0.00955 0.00000 -0.00955 -1.03283 D11 1.07650 -0.00045 -0.00809 0.00000 -0.00809 1.06841 D12 -3.10479 -0.00057 -0.00871 0.00000 -0.00871 -3.11349 D13 3.10986 -0.00078 -0.02198 0.00000 -0.02198 3.08788 D14 -1.08381 -0.00065 -0.01968 0.00000 -0.01968 -1.10348 D15 1.00802 -0.00075 -0.02013 0.00000 -0.02013 0.98789 D16 1.07463 -0.00002 -0.01967 0.00000 -0.01968 1.05496 D17 -3.11904 0.00011 -0.01737 0.00000 -0.01737 -3.13640 D18 -1.02721 0.00001 -0.01782 0.00000 -0.01782 -1.04503 D19 -1.08813 0.00055 0.00023 0.00000 0.00023 -1.08790 D20 1.00139 0.00068 0.00254 0.00000 0.00254 1.00393 D21 3.09321 0.00058 0.00209 0.00000 0.00209 3.09530 D22 -1.02216 0.00069 0.01570 0.00000 0.01570 -1.00646 D23 1.06536 0.00065 0.01543 0.00000 0.01543 1.08079 D24 -3.12715 0.00074 0.01661 0.00000 0.01661 -3.11053 D25 1.01267 -0.00009 0.01319 0.00000 0.01319 1.02587 D26 3.10020 -0.00013 0.01292 0.00000 0.01292 3.11312 D27 -1.09231 -0.00004 0.01411 0.00000 0.01411 -1.07820 D28 -3.10840 -0.00056 -0.00741 0.00000 -0.00741 -3.11581 D29 -1.02088 -0.00061 -0.00769 0.00000 -0.00769 -1.02856 D30 1.06980 -0.00052 -0.00650 0.00000 -0.00650 1.06330 D31 -1.91099 -0.00119 -0.00889 0.00000 -0.00890 -1.91989 D32 1.97050 0.00075 -0.02963 0.00000 -0.02963 1.94088 D33 0.56646 0.00015 0.01390 0.00000 0.01390 0.58035 D34 2.66401 -0.00054 0.00405 0.00000 0.00405 2.66805 D35 -1.51199 0.00002 0.01008 0.00000 0.01008 -1.50191 D36 3.05781 0.00057 0.04744 0.00000 0.04744 3.10525 D37 -1.12782 -0.00012 0.03759 0.00000 0.03759 -1.09023 D38 0.97937 0.00045 0.04362 0.00000 0.04362 1.02299 D39 -2.83824 0.00024 0.01019 0.00000 0.01019 -2.82806 D40 -0.74389 -0.00046 0.00154 0.00000 0.00154 -0.74235 D41 1.33795 -0.00020 0.00615 0.00000 0.00615 1.34410 D42 1.11678 0.00022 -0.02581 0.00000 -0.02581 1.09097 D43 -3.07206 -0.00049 -0.03445 0.00000 -0.03445 -3.10651 D44 -0.99021 -0.00023 -0.02985 0.00000 -0.02985 -1.02006 Item Value Threshold Converged? Maximum Force 0.006156 0.000002 NO RMS Force 0.001242 0.000001 NO Maximum Displacement 0.107482 0.000006 NO RMS Displacement 0.032418 0.000004 NO Predicted change in Energy=-5.762991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553415 -0.005864 -0.031231 2 8 0 -0.653914 -0.024485 -1.134921 3 1 0 0.237778 -0.178402 -0.792615 4 8 0 1.929188 -0.120146 0.053285 5 6 0 2.467984 1.153609 -0.221709 6 1 0 1.635812 1.853212 -0.266868 7 1 0 3.162574 1.457782 0.566769 8 1 0 2.994654 1.153832 -1.180693 9 6 0 2.908748 -1.131099 0.091382 10 1 0 3.625170 -0.943926 0.896457 11 1 0 2.399105 -2.073975 0.272005 12 1 0 3.448656 -1.185820 -0.858349 13 6 0 -2.939413 0.181109 -0.626965 14 1 0 -3.163148 -0.638210 -1.309420 15 1 0 -3.697383 0.205339 0.156062 16 1 0 -2.980288 1.115237 -1.186222 17 6 0 -1.206293 1.156333 0.898448 18 1 0 -1.915828 1.224267 1.724383 19 1 0 -0.207636 1.013966 1.315849 20 1 0 -1.226415 2.093709 0.341775 21 6 0 -1.463609 -1.330252 0.724304 22 1 0 -1.686369 -2.157905 0.051061 23 1 0 -0.454853 -1.462668 1.120971 24 1 0 -2.166396 -1.355641 1.558331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423932 0.000000 3 H 1.953931 0.967460 0.000000 4 O 3.485503 2.844890 1.892038 0.000000 5 C 4.189548 3.459495 2.659700 1.410098 0.000000 6 H 3.699036 3.085792 2.521580 2.020572 1.088114 7 H 4.973975 4.433785 3.616553 2.067551 1.093926 8 H 4.832296 3.834393 3.086392 2.069043 1.094089 9 C 4.603486 3.926955 2.970381 1.408196 2.347806 10 H 5.343997 4.825187 3.861789 2.065407 2.643677 11 H 4.471180 3.937102 3.065607 2.021412 3.265854 12 H 5.205491 4.272735 3.365850 2.067733 2.615331 13 C 1.520148 2.350276 3.201754 4.925117 5.509077 14 H 2.150550 2.589085 3.470563 5.296909 6.008608 15 H 2.162471 3.313934 4.066046 5.636914 6.249293 16 H 2.151009 2.591065 3.490613 5.212054 5.533121 17 C 1.528234 2.415376 2.593559 3.489261 3.841232 18 H 2.174108 3.365624 3.597329 4.402745 4.796881 19 H 2.160046 2.698855 2.462876 2.728791 3.089098 20 H 2.157376 2.644832 2.931414 3.865516 3.853555 21 C 1.527384 2.411919 2.553922 3.664109 4.745728 22 H 2.157714 2.650283 2.886618 4.150267 5.319697 23 H 2.157936 2.682731 2.406426 2.937000 4.146163 24 H 2.173557 3.363508 3.562708 4.534911 5.562585 6 7 8 9 10 6 H 0.000000 7 H 1.783905 0.000000 8 H 1.780634 1.781630 0.000000 9 C 3.264173 2.644377 2.616575 0.000000 10 H 3.624204 2.467973 3.018724 1.093819 0.000000 11 H 4.036806 3.625339 3.589394 1.086911 1.780502 12 H 3.587752 3.016859 2.404993 1.093840 1.780173 13 C 4.884495 6.347373 6.038705 6.036464 6.832296 14 H 5.506734 6.923007 6.414554 6.250848 7.144271 15 H 5.597975 6.985435 6.889840 6.740268 7.449078 16 H 4.764263 6.397271 5.975069 6.431100 7.225634 17 C 3.149788 4.391797 4.687300 4.776742 5.268218 18 H 4.120049 5.213902 5.705896 5.611682 6.007427 19 H 2.570531 3.480864 4.062874 3.976491 4.324308 20 H 2.936091 4.440524 4.584615 5.249920 5.750893 21 C 4.552283 5.403658 5.447549 4.422415 5.106325 22 H 5.217953 6.070536 5.864878 4.708615 5.513700 23 H 4.158370 4.682088 4.903348 3.533242 4.118990 24 H 5.299517 6.107084 6.358942 5.287669 5.843785 11 12 13 14 15 11 H 0.000000 12 H 1.779910 0.000000 13 C 5.864582 6.536777 0.000000 14 H 5.958270 6.649759 1.089534 0.000000 15 H 6.509675 7.350525 1.090062 1.773307 0.000000 16 H 6.421477 6.836204 1.089511 1.767256 1.773094 17 C 4.881210 5.499142 2.506323 3.453165 2.767861 18 H 5.621961 6.423139 2.768527 3.772080 2.582979 19 H 4.173738 4.789016 3.454097 4.284480 3.765277 20 H 5.524387 5.835400 2.744242 3.733733 3.115463 21 C 3.959577 5.162945 2.507617 2.739231 2.769600 22 H 4.092304 5.304758 2.738764 2.518186 3.104855 23 H 3.039656 4.385400 3.454030 3.731138 3.771909 24 H 4.797336 6.115390 2.781128 3.119650 2.597487 16 17 18 19 20 16 H 0.000000 17 C 2.737626 0.000000 18 H 3.101061 1.090974 0.000000 19 H 3.736069 1.091699 1.768911 0.000000 20 H 2.523540 1.090396 1.772801 1.775549 0.000000 21 C 3.454106 2.505922 2.780329 2.724473 3.453419 22 H 3.730759 3.454376 3.780443 3.721170 4.286292 23 H 4.283289 2.733742 3.117399 2.496560 3.721596 24 H 3.781564 2.768981 2.597361 3.083922 3.776452 21 22 23 24 21 C 0.000000 22 H 1.089903 0.000000 23 H 1.092002 1.773328 0.000000 24 H 1.090942 1.773673 1.769780 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545735 -0.027822 -0.008885 2 8 0 -0.651529 0.112296 -1.108132 3 1 0 0.245190 -0.061811 -0.789448 4 8 0 1.938961 -0.069122 0.053699 5 6 0 2.446595 1.241359 -0.061730 6 1 0 1.598153 1.921217 -0.017788 7 1 0 3.137820 1.461493 0.757064 8 1 0 2.968354 1.373332 -1.014296 9 6 0 2.941961 -1.053453 -0.036295 10 1 0 3.657816 -0.950923 0.784363 11 1 0 2.455302 -2.023288 0.026616 12 1 0 3.478280 -0.976817 -0.986544 13 6 0 -2.938647 0.198874 -0.573912 14 1 0 -3.146634 -0.534283 -1.352570 15 1 0 -3.693082 0.107555 0.207576 16 1 0 -3.004025 1.194069 -1.012486 17 6 0 -1.221150 1.017633 1.057495 18 1 0 -1.927969 0.965479 1.886898 19 1 0 -0.217393 0.848180 1.451911 20 1 0 -1.265843 2.016220 0.621847 21 6 0 -1.421384 -1.433386 0.575775 22 1 0 -1.628157 -2.175932 -0.194782 23 1 0 -0.407864 -1.590151 0.950835 24 1 0 -2.119245 -1.578959 1.401579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2071201 0.8824967 0.8196022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.9812196928 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 -0.000017 -0.000024 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011186 0.001298 0.001772 Ang= -1.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679142769 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0055 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 -0.000162103 -0.000032164 0.000534911 2 8 -0.000761480 0.000262349 0.000228713 3 1 -0.000160687 -0.000028725 0.000154203 4 8 -0.000352118 -0.000270135 -0.000122294 5 6 -0.000069625 -0.000098265 0.000270120 6 1 0.000328240 -0.000051874 -0.000100702 7 1 0.000052354 0.000141830 0.000056824 8 1 -0.000033364 0.000117576 -0.000051762 9 6 -0.000097910 0.000615039 0.000123572 10 1 0.000278489 -0.000131557 0.000111793 11 1 0.000141659 -0.000178962 0.000088925 12 1 0.000127728 -0.000221777 -0.000215983 13 6 0.000438202 -0.000201512 -0.000089874 14 1 -0.000082892 -0.000073693 -0.000094664 15 1 0.000040617 0.000014340 0.000085815 16 1 -0.000034207 0.000178994 -0.000104589 17 6 -0.000014379 -0.000747556 -0.000543852 18 1 0.000056506 -0.000044223 -0.000087067 19 1 0.000105771 0.000240972 0.000016428 20 1 0.000041452 -0.000003180 0.000035369 21 6 0.000071454 0.000700555 -0.000365157 22 1 0.000014900 0.000029879 0.000018724 23 1 -0.000065658 -0.000232301 0.000102066 24 1 0.000137052 0.000014393 -0.000051521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761480 RMS 0.000241165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000764276 RMS 0.000187534 Search for a local minimum. Step number 38 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 38 ITU= 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05253 -0.00206 0.00008 0.00053 0.00232 Eigenvalues --- 0.00302 0.00455 0.00500 0.00736 0.00843 Eigenvalues --- 0.01153 0.01407 0.01654 0.04783 0.05486 Eigenvalues --- 0.05608 0.05645 0.05689 0.05706 0.05836 Eigenvalues --- 0.06376 0.07269 0.07577 0.07627 0.07705 Eigenvalues --- 0.07998 0.10291 0.12204 0.14985 0.15556 Eigenvalues --- 0.15785 0.15934 0.15976 0.16000 0.16001 Eigenvalues --- 0.16004 0.16028 0.16067 0.16074 0.16159 Eigenvalues --- 0.16320 0.16332 0.16774 0.19652 0.27146 Eigenvalues --- 0.29648 0.29944 0.32248 0.33941 0.34170 Eigenvalues --- 0.34432 0.34446 0.34561 0.34615 0.34639 Eigenvalues --- 0.34689 0.34754 0.34771 0.34810 0.34837 Eigenvalues --- 0.35112 0.35326 0.38435 0.40155 0.41392 Eigenvalues --- 0.47657 RFO step: Lambda=-5.25505141D-02 EMin=-5.25325004D-02 I= 1 Eig= -5.25D-02 Dot1= 1.72D-04 I= 1 Stepn= 1.77D-01 RXN= 1.77D-01 EDone=F I= 2 Eig= -2.06D-03 Dot1= 1.38D-05 I= 2 Stepn= 8.84D-02 RXN= 1.98D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.86D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.98D-01 in eigenvector direction(s). Step.Grad= -2.83D-05. Quartic linear search produced a step of 0.00707. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08065364 RMS(Int)= 0.00227664 Iteration 2 RMS(Cart)= 0.00374763 RMS(Int)= 0.00028752 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00028749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69084 -0.00076 0.00000 -0.00199 -0.00201 2.68883 R2 2.87266 -0.00026 0.00000 0.02342 0.02342 2.89608 R3 2.88794 -0.00073 0.00000 0.00017 0.00019 2.88814 R4 2.88634 -0.00058 0.00000 0.00297 0.00297 2.88931 R5 1.82823 0.00032 0.00000 0.03852 0.03851 1.86674 R6 3.57543 0.00040 0.00001 0.00289 0.00291 3.57835 R7 2.66470 0.00017 0.00000 0.00398 0.00398 2.66868 R8 2.66110 0.00025 0.00000 -0.00010 -0.00010 2.66100 R9 2.05624 -0.00028 0.00000 -0.00429 -0.00429 2.05195 R10 2.06722 0.00011 0.00000 0.00803 0.00803 2.07525 R11 2.06753 0.00003 0.00000 0.01168 0.01168 2.07921 R12 2.06702 0.00024 0.00000 0.00684 0.00684 2.07386 R13 2.05396 0.00010 0.00000 -0.00420 -0.00420 2.04976 R14 2.06706 0.00026 0.00000 0.01005 0.01005 2.07711 R15 2.05892 0.00013 0.00000 0.00260 0.00260 2.06152 R16 2.05992 0.00003 0.00000 0.00128 0.00128 2.06120 R17 2.05888 0.00021 0.00000 0.00098 0.00098 2.05986 R18 2.06164 -0.00011 0.00000 -0.00107 -0.00107 2.06057 R19 2.06301 0.00007 0.00000 0.01336 0.01336 2.07638 R20 2.06055 -0.00002 0.00000 0.00590 0.00590 2.06645 R21 2.05962 -0.00004 0.00000 0.00415 0.00415 2.06377 R22 2.06358 0.00001 0.00000 0.01220 0.01220 2.07578 R23 2.06158 -0.00013 0.00000 0.00298 0.00298 2.06456 A1 1.84815 -0.00005 0.00000 -0.00069 -0.00051 1.84764 A2 1.91557 -0.00016 0.00000 -0.02411 -0.02411 1.89146 A3 1.91233 0.00006 0.00000 -0.01050 -0.01053 1.90180 A4 1.93046 0.00013 0.00000 0.01731 0.01716 1.94762 A5 1.93276 -0.00003 0.00000 0.01119 0.01099 1.94375 A6 1.92318 0.00003 0.00000 0.00581 0.00544 1.92862 A7 1.88606 -0.00044 0.00000 -0.04800 -0.04803 1.83802 A8 1.85689 0.00019 0.00000 0.01851 0.01862 1.87551 A9 2.22918 0.00032 0.00000 0.07879 0.07927 2.30846 A10 1.96923 -0.00049 0.00000 -0.06782 -0.06842 1.90081 A11 1.87198 0.00022 0.00000 -0.00314 -0.00314 1.86884 A12 1.93181 0.00012 0.00000 0.00110 0.00110 1.93291 A13 1.93377 0.00008 0.00000 -0.00100 -0.00100 1.93276 A14 1.91425 -0.00014 0.00000 0.00468 0.00469 1.91893 A15 1.90884 -0.00020 0.00000 0.00119 0.00119 1.91003 A16 1.90293 -0.00007 0.00000 -0.00271 -0.00271 1.90022 A17 1.93122 0.00025 0.00000 0.00836 0.00835 1.93958 A18 1.87664 0.00020 0.00000 -0.00510 -0.00509 1.87155 A19 1.93454 0.00014 0.00000 0.00253 0.00252 1.93706 A20 1.91054 -0.00023 0.00000 0.00065 0.00066 1.91120 A21 1.90110 -0.00016 0.00000 -0.00639 -0.00640 1.89470 A22 1.90957 -0.00021 0.00000 -0.00003 -0.00003 1.90954 A23 1.91793 0.00012 0.00000 0.00150 0.00150 1.91943 A24 1.93393 -0.00016 0.00000 -0.01172 -0.01173 1.92221 A25 1.91859 0.00004 0.00000 0.00233 0.00233 1.92091 A26 1.90061 0.00002 0.00000 0.00373 0.00373 1.90434 A27 1.89180 -0.00004 0.00000 0.00206 0.00205 1.89385 A28 1.90031 0.00003 0.00000 0.00241 0.00240 1.90271 A29 1.93925 -0.00010 0.00000 -0.00550 -0.00551 1.93374 A30 1.91899 0.00031 0.00000 0.02463 0.02460 1.94359 A31 1.91665 0.00000 0.00000 0.00676 0.00674 1.92339 A32 1.88978 -0.00005 0.00000 -0.00382 -0.00384 1.88594 A33 1.89754 0.00002 0.00000 0.00034 0.00035 1.89789 A34 1.90094 -0.00018 0.00000 -0.02329 -0.02334 1.87761 A35 1.91865 -0.00006 0.00000 0.00489 0.00484 1.92350 A36 1.91680 0.00038 0.00000 0.03152 0.03146 1.94827 A37 1.93957 -0.00004 0.00000 -0.00470 -0.00470 1.93487 A38 1.89769 -0.00014 0.00000 -0.02068 -0.02078 1.87691 A39 1.89959 0.00002 0.00000 0.00032 0.00033 1.89992 A40 1.89080 -0.00017 0.00000 -0.01230 -0.01231 1.87849 A41 2.96021 -0.00009 0.00000 -0.03214 -0.03162 2.92859 A42 3.25958 -0.00002 0.00000 -0.00200 -0.00149 3.25809 D1 -3.10226 0.00003 0.00000 0.01297 0.01303 -3.08924 D2 1.09682 -0.00001 0.00000 0.00558 0.00568 1.10249 D3 -1.01714 0.00001 0.00000 0.02030 0.02019 -0.99695 D4 1.03880 0.00008 0.00000 0.00726 0.00727 1.04607 D5 3.14004 0.00008 0.00000 0.00538 0.00538 -3.13776 D6 -1.04186 0.00004 0.00000 0.00236 0.00237 -1.03949 D7 3.11308 -0.00007 0.00000 -0.01270 -0.01276 3.10032 D8 -1.06886 -0.00007 0.00000 -0.01459 -0.01465 -1.08351 D9 1.03242 -0.00011 0.00000 -0.01760 -0.01766 1.01476 D10 -1.03283 0.00004 0.00000 0.01426 0.01432 -1.01852 D11 1.06841 0.00004 0.00000 0.01237 0.01243 1.08083 D12 -3.11349 0.00000 0.00000 0.00936 0.00942 -3.10408 D13 3.08788 -0.00003 0.00000 0.01498 0.01492 3.10280 D14 -1.10348 0.00004 0.00000 0.02279 0.02273 -1.08076 D15 0.98789 0.00001 0.00000 0.01366 0.01362 1.00151 D16 1.05496 0.00004 0.00000 0.02008 0.02014 1.07510 D17 -3.13640 0.00011 0.00000 0.02788 0.02795 -3.10845 D18 -1.04503 0.00008 0.00000 0.01875 0.01884 -1.02619 D19 -1.08790 -0.00004 0.00000 -0.00982 -0.00985 -1.09774 D20 1.00393 0.00004 0.00000 -0.00201 -0.00204 1.00189 D21 3.09530 0.00001 0.00000 -0.01114 -0.01115 3.08415 D22 -1.00646 -0.00007 0.00000 -0.01540 -0.01545 -1.02191 D23 1.08079 -0.00004 0.00000 -0.01824 -0.01823 1.06256 D24 -3.11053 -0.00003 0.00000 -0.01600 -0.01601 -3.12654 D25 1.02587 -0.00011 0.00000 -0.01599 -0.01603 1.00984 D26 3.11312 -0.00008 0.00000 -0.01883 -0.01881 3.09431 D27 -1.07820 -0.00006 0.00000 -0.01659 -0.01659 -1.09480 D28 -3.11581 0.00007 0.00000 0.01753 0.01752 -3.09829 D29 -1.02856 0.00009 0.00000 0.01470 0.01474 -1.01382 D30 1.06330 0.00011 0.00000 0.01693 0.01696 1.08026 D31 -1.91989 -0.00005 0.00000 0.01785 0.01968 -1.90021 D32 1.94088 0.00013 0.00000 0.00252 0.00086 1.94174 D33 0.58035 -0.00013 0.00000 -0.03907 -0.03873 0.54163 D34 2.66805 -0.00010 0.00000 -0.03468 -0.03434 2.63372 D35 -1.50191 -0.00006 0.00000 -0.03803 -0.03769 -1.53960 D36 3.10525 0.00003 0.00000 0.02920 0.02885 3.13410 D37 -1.09023 0.00006 0.00000 0.03359 0.03323 -1.05700 D38 1.02299 0.00011 0.00000 0.03024 0.02988 1.05287 D39 -2.82806 -0.00003 0.00000 0.00987 0.00953 -2.81852 D40 -0.74235 -0.00005 0.00000 0.01236 0.01201 -0.73034 D41 1.34410 -0.00009 0.00000 0.01064 0.01029 1.35439 D42 1.09097 -0.00007 0.00000 -0.03028 -0.02992 1.06105 D43 -3.10651 -0.00008 0.00000 -0.02779 -0.02745 -3.13395 D44 -1.02006 -0.00013 0.00000 -0.02951 -0.02916 -1.04922 Item Value Threshold Converged? Maximum Force 0.000764 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.261768 0.000006 NO RMS Displacement 0.082057 0.000004 NO Predicted change in Energy=-1.011667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564181 -0.004128 -0.057916 2 8 0 -0.720537 -0.020187 -1.203586 3 1 0 0.186667 -0.200901 -0.856968 4 8 0 1.859740 -0.154724 0.028661 5 6 0 2.423106 1.120570 -0.196214 6 1 0 1.599015 1.821970 -0.285475 7 1 0 3.073684 1.411305 0.639374 8 1 0 3.012382 1.127871 -1.125352 9 6 0 2.898288 -1.099020 0.140867 10 1 0 3.559768 -0.861299 0.983664 11 1 0 2.436418 -2.066680 0.304759 12 1 0 3.500648 -1.132714 -0.777925 13 6 0 -2.987422 0.199493 -0.588584 14 1 0 -3.254738 -0.616796 -1.261111 15 1 0 -3.696646 0.226617 0.239654 16 1 0 -3.050012 1.137294 -1.140654 17 6 0 -1.129730 1.150615 0.844098 18 1 0 -1.777307 1.223732 1.718334 19 1 0 -0.097156 1.017440 1.195314 20 1 0 -1.172592 2.095372 0.295117 21 6 0 -1.429238 -1.337924 0.677264 22 1 0 -1.698886 -2.162970 0.014487 23 1 0 -0.399219 -1.510046 1.017919 24 1 0 -2.077348 -1.364886 1.556367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422867 0.000000 3 H 1.934598 0.987836 0.000000 4 O 3.428325 2.862580 1.893580 0.000000 5 C 4.145181 3.492652 2.680400 1.412205 0.000000 6 H 3.659539 3.101096 2.532458 2.018410 1.085843 7 H 4.898923 4.454411 3.629479 2.073421 1.098173 8 H 4.833814 3.906256 3.134059 2.074940 1.100271 9 C 4.599122 4.008407 3.025753 1.408143 2.294777 10 H 5.298536 4.879810 3.898957 2.073975 2.571364 11 H 4.515577 4.053344 3.145174 2.016026 3.226408 12 H 5.238760 4.386036 3.443399 2.073553 2.564522 13 C 1.532542 2.359079 3.210480 4.899127 5.502376 14 H 2.163567 2.604117 3.489923 5.294800 6.032442 15 H 2.165457 3.316788 4.057767 5.573453 6.200040 16 H 2.163992 2.601956 3.513877 5.209825 5.554031 17 C 1.528335 2.393997 2.540300 3.362407 3.702133 18 H 2.169822 3.346896 3.538214 4.240666 4.617315 19 H 2.183197 2.687005 2.403492 2.562126 2.880747 20 H 2.164688 2.631739 2.906502 3.785362 3.757750 21 C 1.528958 2.403391 2.501568 3.555001 4.652710 22 H 2.164252 2.651865 2.857352 4.086206 5.274168 23 H 2.186857 2.694070 2.360577 2.813971 4.044722 24 H 2.172767 3.356560 3.507821 4.393068 5.431677 6 7 8 9 10 6 H 0.000000 7 H 1.788474 0.000000 8 H 1.784593 1.788393 0.000000 9 C 3.225223 2.565347 2.564249 0.000000 10 H 3.557415 2.349371 2.950317 1.097440 0.000000 11 H 4.021345 3.551683 3.547126 1.084688 1.782070 12 H 3.548080 2.943309 2.338665 1.099160 1.783356 13 C 4.874394 6.301854 6.094887 6.071228 6.816373 14 H 5.518910 6.911871 6.506849 6.329124 7.178878 15 H 5.555623 6.884812 6.905545 6.727572 7.375138 16 H 4.776355 6.383042 6.062420 6.482720 7.224700 17 C 3.028647 4.216462 4.586538 4.666938 5.104769 18 H 3.971485 4.973072 5.571073 5.453876 5.776804 19 H 2.391025 3.243212 3.881612 3.816274 4.116740 20 H 2.844932 4.314778 4.524134 5.176871 5.622386 21 C 4.481308 5.275984 5.390506 4.367182 5.021079 22 H 5.181301 5.995277 5.858746 4.720378 5.503371 23 H 4.098062 4.553971 4.815728 3.436818 4.011936 24 H 5.202315 5.922942 6.269832 5.179891 5.688468 11 12 13 14 15 11 H 0.000000 12 H 1.782437 0.000000 13 C 5.945724 6.626136 0.000000 14 H 6.078105 6.792266 1.090908 0.000000 15 H 6.548124 7.394883 1.090740 1.777337 0.000000 16 H 6.515794 6.942309 1.090032 1.770101 1.775590 17 C 4.833144 5.411557 2.531448 3.474379 2.794313 18 H 5.529962 6.296106 2.799163 3.800979 2.620038 19 H 4.089484 4.632605 3.493561 4.321467 3.807233 20 H 5.508876 5.780236 2.769276 3.756732 3.141047 21 C 3.951347 5.144265 2.528628 2.758582 2.789343 22 H 4.146597 5.359524 2.757762 2.537416 3.122799 23 H 2.976454 4.310035 3.493160 3.761098 3.807193 24 H 4.736361 6.051187 2.806480 3.143894 2.624642 16 17 18 19 20 16 H 0.000000 17 C 2.761684 0.000000 18 H 3.130665 1.090409 0.000000 19 H 3.767024 1.098771 1.771726 0.000000 20 H 2.550305 1.093518 1.775101 1.768856 0.000000 21 C 3.472527 2.512044 2.786944 2.755097 3.464019 22 H 3.748552 3.462953 3.791965 3.751653 4.299909 23 H 4.323719 2.764594 3.140581 2.551647 3.757604 24 H 3.805379 2.780837 2.610977 3.118814 3.792456 21 22 23 24 21 C 0.000000 22 H 1.092101 0.000000 23 H 1.098458 1.767008 0.000000 24 H 1.092517 1.776954 1.768365 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.542500 -0.029417 -0.000690 2 8 0 -0.722842 0.130322 -1.152729 3 1 0 0.195881 -0.068087 -0.848751 4 8 0 1.885273 -0.090521 0.006292 5 6 0 2.409772 1.219124 -0.057352 6 1 0 1.565672 1.901916 -0.038748 7 1 0 3.069716 1.415885 0.798069 8 1 0 2.979111 1.366051 -0.987332 9 6 0 2.950633 -1.010775 -0.025429 10 1 0 3.623031 -0.867177 0.829927 11 1 0 2.518133 -2.004611 0.016776 12 1 0 3.534353 -0.905451 -0.950811 13 6 0 -2.981418 0.200966 -0.475163 14 1 0 -3.240964 -0.526900 -1.245180 15 1 0 -3.673658 0.097971 0.361443 16 1 0 -3.080394 1.201177 -0.897006 17 6 0 -1.120104 1.008387 1.038710 18 1 0 -1.750992 0.946688 1.925934 19 1 0 -0.077249 0.860120 1.351387 20 1 0 -1.199483 2.015656 0.620511 21 6 0 -1.356879 -1.444045 0.548933 22 1 0 -1.618319 -2.181941 -0.212541 23 1 0 -0.315764 -1.629583 0.846028 24 1 0 -1.985541 -1.605563 1.427734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2668433 0.8934534 0.8300101 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.2365313466 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.77D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.003992 -0.007557 -0.001741 Ang= -1.00 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.677192849 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0057 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 0.001426646 0.000667265 -0.003033356 2 8 0.018310179 -0.004795892 0.006404694 3 1 -0.015425504 0.003445169 -0.010366871 4 8 0.011392139 0.003222786 -0.000019020 5 6 -0.002145253 0.004053140 -0.002216596 6 1 -0.000009406 0.002028904 -0.000394220 7 1 -0.002111254 -0.000681603 -0.001870425 8 1 -0.002278895 -0.000034304 0.003329835 9 6 -0.000087326 -0.006408290 -0.000623920 10 1 -0.002066039 0.000027991 -0.001333205 11 1 0.000599047 -0.002389224 0.000400908 12 1 -0.002117733 0.000080325 0.002406128 13 6 0.005701630 -0.001247563 0.004966407 14 1 0.000675483 0.000529504 0.000909543 15 1 -0.000511249 0.000056056 -0.000775389 16 1 0.000590333 -0.000251274 0.000443060 17 6 -0.000155939 0.002502820 0.002555694 18 1 -0.000153218 0.000896655 0.000727119 19 1 -0.005163750 -0.002469292 -0.001765019 20 1 -0.001500255 -0.001999917 0.000250077 21 6 -0.000921053 -0.002220314 0.002520139 22 1 -0.000929882 0.001678641 0.000381755 23 1 -0.003184957 0.003837514 -0.002034595 24 1 0.000066258 -0.000529097 -0.000862743 ------------------------------------------------------------------- Cartesian Forces: Max 0.018310179 RMS 0.004067976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017478589 RMS 0.003116042 Search for a local minimum. Step number 39 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95430. Iteration 1 RMS(Cart)= 0.07803667 RMS(Int)= 0.00198642 Iteration 2 RMS(Cart)= 0.00313141 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00001252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68883 0.00578 0.00192 0.00000 0.00192 2.69075 R2 2.89608 -0.00804 -0.02235 0.00000 -0.02235 2.87373 R3 2.88814 -0.00166 -0.00018 0.00000 -0.00018 2.88795 R4 2.88931 -0.00285 -0.00284 0.00000 -0.00284 2.88647 R5 1.86674 -0.01748 -0.03675 0.00000 -0.03675 1.82999 R6 3.57835 0.00090 -0.00278 0.00000 -0.00278 3.57557 R7 2.66868 0.00242 -0.00380 0.00000 -0.00380 2.66488 R8 2.66100 0.00319 0.00009 0.00000 0.00009 2.66110 R9 2.05195 0.00135 0.00410 0.00000 0.00410 2.05604 R10 2.07525 -0.00285 -0.00766 0.00000 -0.00766 2.06759 R11 2.07921 -0.00403 -0.01115 0.00000 -0.01115 2.06806 R12 2.07386 -0.00226 -0.00653 0.00000 -0.00653 2.06733 R13 2.04976 0.00194 0.00401 0.00000 0.00401 2.05377 R14 2.07711 -0.00317 -0.00959 0.00000 -0.00959 2.06752 R15 2.06152 -0.00112 -0.00248 0.00000 -0.00248 2.05904 R16 2.06120 -0.00026 -0.00122 0.00000 -0.00122 2.05998 R17 2.05986 -0.00047 -0.00094 0.00000 -0.00094 2.05892 R18 2.06057 0.00073 0.00102 0.00000 0.00102 2.06159 R19 2.07638 -0.00512 -0.01275 0.00000 -0.01275 2.06362 R20 2.06645 -0.00179 -0.00563 0.00000 -0.00563 2.06082 R21 2.06377 -0.00127 -0.00396 0.00000 -0.00396 2.05981 R22 2.07578 -0.00422 -0.01164 0.00000 -0.01164 2.06414 R23 2.06456 -0.00072 -0.00284 0.00000 -0.00284 2.06172 A1 1.84764 -0.00071 0.00048 0.00000 0.00047 1.84812 A2 1.89146 0.00263 0.02301 0.00000 0.02301 1.91447 A3 1.90180 0.00041 0.01005 0.00000 0.01005 1.91185 A4 1.94762 -0.00194 -0.01637 0.00000 -0.01637 1.93125 A5 1.94375 -0.00028 -0.01049 0.00000 -0.01048 1.93327 A6 1.92862 0.00001 -0.00519 0.00000 -0.00517 1.92345 A7 1.83802 0.01198 0.04584 0.00000 0.04584 1.88386 A8 1.87551 -0.00654 -0.01777 0.00000 -0.01778 1.85773 A9 2.30846 -0.00492 -0.07565 0.00000 -0.07567 2.23279 A10 1.90081 0.01247 0.06530 0.00000 0.06533 1.96613 A11 1.86884 0.00236 0.00300 0.00000 0.00300 1.87184 A12 1.93291 -0.00060 -0.00105 0.00000 -0.00105 1.93186 A13 1.93276 -0.00034 0.00096 0.00000 0.00096 1.93372 A14 1.91893 -0.00086 -0.00447 0.00000 -0.00447 1.91446 A15 1.91003 -0.00083 -0.00113 0.00000 -0.00113 1.90889 A16 1.90022 0.00026 0.00258 0.00000 0.00258 1.90281 A17 1.93958 -0.00166 -0.00797 0.00000 -0.00797 1.93160 A18 1.87155 0.00260 0.00486 0.00000 0.00486 1.87641 A19 1.93706 -0.00054 -0.00241 0.00000 -0.00241 1.93465 A20 1.91120 -0.00051 -0.00063 0.00000 -0.00063 1.91057 A21 1.89470 0.00081 0.00611 0.00000 0.00611 1.90080 A22 1.90954 -0.00071 0.00002 0.00000 0.00002 1.90957 A23 1.91943 -0.00086 -0.00143 0.00000 -0.00143 1.91800 A24 1.92221 0.00161 0.01119 0.00000 0.01119 1.93340 A25 1.92091 -0.00100 -0.00222 0.00000 -0.00222 1.91870 A26 1.90434 -0.00028 -0.00356 0.00000 -0.00356 1.90079 A27 1.89385 0.00069 -0.00196 0.00000 -0.00196 1.89189 A28 1.90271 -0.00017 -0.00229 0.00000 -0.00229 1.90042 A29 1.93374 0.00195 0.00526 0.00000 0.00526 1.93900 A30 1.94359 -0.00380 -0.02347 0.00000 -0.02347 1.92011 A31 1.92339 -0.00122 -0.00643 0.00000 -0.00643 1.91696 A32 1.88594 0.00061 0.00366 0.00000 0.00366 1.88961 A33 1.89789 -0.00029 -0.00033 0.00000 -0.00033 1.89756 A34 1.87761 0.00287 0.02227 0.00000 0.02227 1.89988 A35 1.92350 -0.00070 -0.00462 0.00000 -0.00462 1.91888 A36 1.94827 -0.00458 -0.03003 0.00000 -0.03002 1.91824 A37 1.93487 0.00139 0.00449 0.00000 0.00449 1.93935 A38 1.87691 0.00275 0.01983 0.00000 0.01984 1.89674 A39 1.89992 -0.00024 -0.00032 0.00000 -0.00032 1.89960 A40 1.87849 0.00155 0.01175 0.00000 0.01175 1.89024 A41 2.92859 0.00365 0.03017 0.00000 0.03015 2.95874 A42 3.25809 0.00191 0.00143 0.00000 0.00141 3.25950 D1 -3.08924 0.00002 -0.01243 0.00000 -0.01243 -3.10167 D2 1.10249 0.00131 -0.00542 0.00000 -0.00542 1.09707 D3 -0.99695 -0.00050 -0.01927 0.00000 -0.01927 -1.01622 D4 1.04607 -0.00074 -0.00694 0.00000 -0.00694 1.03913 D5 -3.13776 -0.00061 -0.00513 0.00000 -0.00513 3.14029 D6 -1.03949 -0.00043 -0.00226 0.00000 -0.00226 -1.04175 D7 3.10032 0.00097 0.01218 0.00000 0.01218 3.11250 D8 -1.08351 0.00110 0.01398 0.00000 0.01398 -1.06953 D9 1.01476 0.00128 0.01685 0.00000 0.01686 1.03162 D10 -1.01852 -0.00066 -0.01366 0.00000 -0.01366 -1.03218 D11 1.08083 -0.00052 -0.01186 0.00000 -0.01186 1.06897 D12 -3.10408 -0.00035 -0.00898 0.00000 -0.00899 -3.11307 D13 3.10280 -0.00078 -0.01424 0.00000 -0.01424 3.08856 D14 -1.08076 -0.00123 -0.02169 0.00000 -0.02169 -1.10244 D15 1.00151 -0.00087 -0.01300 0.00000 -0.01300 0.98851 D16 1.07510 -0.00041 -0.01922 0.00000 -0.01923 1.05588 D17 -3.10845 -0.00086 -0.02668 0.00000 -0.02668 -3.13513 D18 -1.02619 -0.00051 -0.01798 0.00000 -0.01799 -1.04417 D19 -1.09774 0.00136 0.00940 0.00000 0.00940 -1.08835 D20 1.00189 0.00090 0.00194 0.00000 0.00195 1.00383 D21 3.08415 0.00126 0.01064 0.00000 0.01064 3.09479 D22 -1.02191 0.00150 0.01474 0.00000 0.01474 -1.00716 D23 1.06256 0.00152 0.01740 0.00000 0.01740 1.07996 D24 -3.12654 0.00136 0.01528 0.00000 0.01528 -3.11126 D25 1.00984 0.00072 0.01530 0.00000 0.01530 1.02514 D26 3.09431 0.00074 0.01795 0.00000 0.01795 3.11226 D27 -1.09480 0.00058 0.01583 0.00000 0.01583 -1.07896 D28 -3.09829 -0.00199 -0.01672 0.00000 -0.01672 -3.11501 D29 -1.01382 -0.00197 -0.01407 0.00000 -0.01407 -1.02789 D30 1.08026 -0.00213 -0.01618 0.00000 -0.01619 1.06407 D31 -1.90021 0.00188 -0.01878 0.00000 -0.01886 -1.91907 D32 1.94174 -0.00287 -0.00082 0.00000 -0.00075 1.94099 D33 0.54163 0.00036 0.03696 0.00000 0.03694 0.57857 D34 2.63372 0.00042 0.03277 0.00000 0.03275 2.66647 D35 -1.53960 0.00012 0.03597 0.00000 0.03595 -1.50364 D36 3.13410 -0.00052 -0.02753 0.00000 -0.02751 3.10659 D37 -1.05700 -0.00046 -0.03172 0.00000 -0.03170 -1.08870 D38 1.05287 -0.00076 -0.02852 0.00000 -0.02850 1.02437 D39 -2.81852 0.00026 -0.00910 0.00000 -0.00908 -2.82761 D40 -0.73034 0.00031 -0.01146 0.00000 -0.01145 -0.74179 D41 1.35439 0.00073 -0.00982 0.00000 -0.00981 1.34458 D42 1.06105 -0.00062 0.02856 0.00000 0.02854 1.08959 D43 -3.13395 -0.00058 0.02619 0.00000 0.02618 -3.10778 D44 -1.04922 -0.00015 0.02783 0.00000 0.02782 -1.02141 Item Value Threshold Converged? Maximum Force 0.017479 0.000002 NO RMS Force 0.003116 0.000001 NO Maximum Displacement 0.250070 0.000006 NO RMS Displacement 0.078348 0.000004 NO Predicted change in Energy=-6.079670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553983 -0.005782 -0.032473 2 8 0 -0.656974 -0.024310 -1.138129 3 1 0 0.235440 -0.179412 -0.795605 4 8 0 1.925984 -0.121705 0.052219 5 6 0 2.465985 1.152126 -0.220545 6 1 0 1.634122 1.851794 -0.267826 7 1 0 3.158572 1.455736 0.570179 8 1 0 2.995620 1.152642 -1.178218 9 6 0 2.908445 -1.129707 0.093596 10 1 0 3.622422 -0.940237 0.900528 11 1 0 2.400937 -2.073798 0.273268 12 1 0 3.451319 -1.183462 -0.854779 13 6 0 -2.941738 0.181931 -0.625323 14 1 0 -3.167456 -0.637269 -1.307367 15 1 0 -3.697560 0.206317 0.159815 16 1 0 -2.983607 1.116215 -1.184292 17 6 0 -1.202843 1.156121 0.896071 18 1 0 -1.909638 1.224329 1.724294 19 1 0 -0.202550 1.014189 1.310537 20 1 0 -1.224017 2.093819 0.339699 21 6 0 -1.462080 -1.330582 0.722233 22 1 0 -1.686977 -2.158137 0.049418 23 1 0 -0.452265 -1.464797 1.116407 24 1 0 -2.162448 -1.356019 1.558384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423883 0.000000 3 H 1.953088 0.968391 0.000000 4 O 3.482927 2.845714 1.892109 0.000000 5 C 4.187633 3.461046 2.660643 1.410194 0.000000 6 H 3.697296 3.086473 2.522035 2.020473 1.088011 7 H 4.970654 4.434776 3.617150 2.067819 1.094120 8 H 4.832553 3.837742 3.088585 2.069313 1.094372 9 C 4.603516 3.930809 2.972994 1.408193 2.345467 10 H 5.342178 4.827864 3.863596 2.065799 2.640480 11 H 4.473429 3.942495 3.069295 2.021166 3.264150 12 H 5.207318 4.278083 3.369495 2.067999 2.613065 13 C 1.520714 2.350671 3.202190 4.924020 5.508956 14 H 2.151145 2.589764 3.471489 5.296925 6.009890 15 H 2.162610 3.314063 4.065723 5.634130 6.247281 16 H 2.151602 2.591554 3.491703 5.212053 5.534271 17 C 1.528238 2.414406 2.591152 3.483458 3.834989 18 H 2.173912 3.364778 3.594682 4.395411 4.788914 19 H 2.161109 2.698324 2.460153 2.721081 3.079662 20 H 2.157711 2.644236 2.930274 3.861826 3.849256 21 C 1.527456 2.411532 2.551587 3.659136 4.741557 22 H 2.158014 2.650357 2.885325 4.147355 5.317689 23 H 2.159266 2.683252 2.404359 2.931290 4.141487 24 H 2.173521 3.363195 3.560271 4.528503 5.556777 6 7 8 9 10 6 H 0.000000 7 H 1.784114 0.000000 8 H 1.780815 1.781940 0.000000 9 C 3.262495 2.640872 2.614235 0.000000 10 H 3.621302 2.462716 3.015660 1.093984 0.000000 11 H 4.036219 3.622123 3.587531 1.086810 1.780573 12 H 3.586014 3.013564 2.402011 1.094083 1.780320 13 C 4.884132 6.345517 6.041539 6.038367 6.831960 14 H 5.507380 6.922750 6.419031 6.254739 7.146260 15 H 5.596187 6.981117 6.890901 6.740077 7.446165 16 H 4.764915 6.396859 5.979341 6.433773 7.226001 17 C 3.144358 4.383824 4.682923 4.771966 5.260980 18 H 4.113453 5.203103 5.700111 5.604871 5.997301 19 H 2.562456 3.469904 4.054795 3.969323 4.314893 20 H 2.932000 4.434789 4.582054 5.246801 5.745259 21 C 4.549088 5.397880 5.445108 4.420070 5.102579 22 H 5.216310 6.067175 5.864730 4.709302 5.513383 23 H 4.155585 4.676111 4.899408 3.528852 4.113981 24 H 5.295192 6.098833 6.355158 5.283065 5.836983 11 12 13 14 15 11 H 0.000000 12 H 1.780025 0.000000 13 C 5.868557 6.541263 0.000000 14 H 5.963978 6.656676 1.089597 0.000000 15 H 6.511795 7.353051 1.090093 1.773491 0.000000 16 H 6.426040 6.841445 1.089535 1.767386 1.773209 17 C 4.879292 5.495484 2.507477 3.454141 2.769082 18 H 5.618201 6.417861 2.769932 3.773410 2.584687 19 H 4.170101 4.782157 3.455917 4.286188 3.767216 20 H 5.523925 5.833191 2.745387 3.734785 3.116639 21 C 3.959399 5.162373 2.508584 2.740122 2.770514 22 H 4.094908 5.307508 2.739639 2.519072 3.105684 23 H 3.036862 4.382088 3.455837 3.732525 3.773543 24 H 4.794916 6.112897 2.782294 3.120765 2.598741 16 17 18 19 20 16 H 0.000000 17 C 2.738727 0.000000 18 H 3.102415 1.090948 0.000000 19 H 3.737494 1.092022 1.769040 0.000000 20 H 2.524761 1.090539 1.772906 1.775253 0.000000 21 C 3.454953 2.506216 2.780648 2.725889 3.453915 22 H 3.731578 3.454782 3.780987 3.722580 4.286925 23 H 4.285153 2.735165 3.118470 2.499083 3.723254 24 H 3.782660 2.769540 2.598005 3.085533 3.777198 21 22 23 24 21 C 0.000000 22 H 1.090003 0.000000 23 H 1.092297 1.773049 0.000000 24 H 1.091014 1.773822 1.769718 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.545651 -0.027908 -0.008526 2 8 0 -0.654760 0.113111 -1.110285 3 1 0 0.242978 -0.062072 -0.792230 4 8 0 1.936503 -0.070068 0.051561 5 6 0 2.444943 1.240408 -0.061531 6 1 0 1.596656 1.920374 -0.018842 7 1 0 3.134712 1.459531 0.759018 8 1 0 2.968961 1.373057 -1.013087 9 6 0 2.942536 -1.051525 -0.035883 10 1 0 3.656458 -0.947127 0.786442 11 1 0 2.458324 -2.022543 0.025918 12 1 0 3.481115 -0.973551 -0.985025 13 6 0 -2.940775 0.198975 -0.569529 14 1 0 -3.151110 -0.533932 -1.347879 15 1 0 -3.692480 0.107126 0.214566 16 1 0 -3.007708 1.194407 -1.007389 17 6 0 -1.216558 1.017187 1.056830 18 1 0 -1.920033 0.964605 1.889011 19 1 0 -0.210871 0.848680 1.447615 20 1 0 -1.262867 2.016178 0.621919 21 6 0 -1.418432 -1.433909 0.574655 22 1 0 -1.627699 -2.176234 -0.195583 23 1 0 -0.403523 -1.592002 0.946243 24 1 0 -2.113243 -1.580211 1.402994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2096670 0.8829541 0.8200437 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0308739932 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000345 -0.000085 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003804 0.007212 0.001656 Ang= 0.95 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679146875 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0055 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 -0.000080200 -0.000000304 0.000374041 2 8 0.000170133 0.000045425 0.000545937 3 1 -0.000916633 0.000120353 -0.000344423 4 8 0.000175493 -0.000126517 -0.000156808 5 6 -0.000156538 0.000065182 0.000173913 6 1 0.000308619 0.000041500 -0.000111226 7 1 -0.000048877 0.000098101 -0.000023062 8 1 -0.000126922 0.000108807 0.000109383 9 6 -0.000113471 0.000326358 0.000089495 10 1 0.000169486 -0.000112701 0.000052189 11 1 0.000157692 -0.000277796 0.000101263 12 1 0.000031981 -0.000200446 -0.000090722 13 6 0.000678111 -0.000247618 0.000161215 14 1 -0.000050816 -0.000045260 -0.000046294 15 1 0.000017153 0.000016018 0.000045329 16 1 -0.000006284 0.000159333 -0.000077662 17 6 -0.000027306 -0.000608740 -0.000411600 18 1 0.000044866 -0.000001394 -0.000049299 19 1 -0.000120069 0.000116771 -0.000083953 20 1 -0.000027522 -0.000096841 0.000041488 21 6 0.000026072 0.000574449 -0.000237847 22 1 -0.000029722 0.000105676 0.000032940 23 1 -0.000211916 -0.000049183 -0.000006606 24 1 0.000136672 -0.000011174 -0.000087691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916633 RMS 0.000227563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000784395 RMS 0.000175538 Search for a local minimum. Step number 40 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00166 0.00005 0.00102 0.00228 0.00281 Eigenvalues --- 0.00444 0.00496 0.00794 0.00896 0.01067 Eigenvalues --- 0.01432 0.01967 0.04324 0.05293 0.05613 Eigenvalues --- 0.05651 0.05697 0.05705 0.05833 0.06110 Eigenvalues --- 0.06593 0.07574 0.07619 0.07703 0.08000 Eigenvalues --- 0.11144 0.11806 0.14997 0.15388 0.15739 Eigenvalues --- 0.15969 0.15989 0.16000 0.16000 0.16007 Eigenvalues --- 0.16021 0.16065 0.16071 0.16156 0.16273 Eigenvalues --- 0.16338 0.17226 0.17689 0.21667 0.27222 Eigenvalues --- 0.29736 0.31931 0.33138 0.34029 0.34430 Eigenvalues --- 0.34436 0.34524 0.34598 0.34606 0.34656 Eigenvalues --- 0.34720 0.34769 0.34798 0.34823 0.34873 Eigenvalues --- 0.35171 0.35317 0.38752 0.41365 0.43422 Eigenvalues --- 0.50902 RFO step: Lambda=-1.75297458D-03 EMin=-1.65806312D-03 I= 1 Eig= -1.66D-03 Dot1= 7.14D-05 I= 1 Stepn= 1.77D-01 RXN= 1.77D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.14D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= 5.10D-05. Quartic linear search produced a step of -0.01986. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09883399 RMS(Int)= 0.00254701 Iteration 2 RMS(Cart)= 0.00551649 RMS(Int)= 0.00022394 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00022387 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 -0.00049 0.00000 0.00024 0.00025 2.69100 R2 2.87373 -0.00063 -0.00002 -0.00151 -0.00153 2.87220 R3 2.88795 -0.00078 0.00000 -0.00122 -0.00123 2.88672 R4 2.88647 -0.00069 0.00000 -0.00128 -0.00129 2.88519 R5 1.82999 -0.00056 -0.00003 -0.00309 -0.00312 1.82687 R6 3.57557 0.00042 0.00000 0.04197 0.04196 3.61753 R7 2.66488 0.00025 0.00000 0.00119 0.00119 2.66607 R8 2.66110 0.00036 0.00000 -0.00039 -0.00039 2.66071 R9 2.05604 -0.00020 0.00000 0.00110 0.00111 2.05715 R10 2.06759 -0.00002 -0.00001 -0.00031 -0.00032 2.06727 R11 2.06806 -0.00016 -0.00001 -0.00064 -0.00065 2.06741 R12 2.06733 0.00013 -0.00001 -0.00048 -0.00048 2.06685 R13 2.05377 0.00018 0.00000 0.00036 0.00037 2.05414 R14 2.06752 0.00010 -0.00001 -0.00076 -0.00077 2.06674 R15 2.05904 0.00007 0.00000 -0.00054 -0.00055 2.05849 R16 2.05998 0.00002 0.00000 -0.00048 -0.00048 2.05950 R17 2.05892 0.00018 0.00000 -0.00008 -0.00008 2.05884 R18 2.06159 -0.00007 0.00000 0.00080 0.00080 2.06239 R19 2.06362 -0.00016 -0.00001 -0.00020 -0.00022 2.06341 R20 2.06082 -0.00010 -0.00001 0.00011 0.00011 2.06093 R21 2.05981 -0.00009 0.00000 0.00004 0.00003 2.05984 R22 2.06414 -0.00019 -0.00001 -0.00031 -0.00032 2.06382 R23 2.06172 -0.00015 0.00000 0.00040 0.00039 2.06211 A1 1.84812 -0.00007 0.00000 -0.00362 -0.00363 1.84449 A2 1.91447 -0.00004 0.00002 -0.00137 -0.00133 1.91313 A3 1.91185 0.00008 0.00001 -0.00018 -0.00018 1.91167 A4 1.93125 0.00004 -0.00002 -0.00009 -0.00011 1.93114 A5 1.93327 -0.00004 -0.00001 0.00056 0.00055 1.93382 A6 1.92345 0.00003 -0.00001 0.00434 0.00432 1.92777 A7 1.88386 0.00005 0.00004 0.00490 0.00497 1.88884 A8 1.85773 -0.00008 -0.00002 -0.05429 -0.05480 1.80293 A9 2.23279 0.00011 -0.00007 0.08039 0.08048 2.31326 A10 1.96613 0.00005 0.00006 -0.00137 -0.00105 1.96509 A11 1.87184 0.00031 0.00000 0.00298 0.00298 1.87482 A12 1.93186 0.00008 0.00000 0.00288 0.00288 1.93473 A13 1.93372 0.00005 0.00000 -0.00115 -0.00115 1.93258 A14 1.91446 -0.00017 0.00000 -0.00225 -0.00226 1.91220 A15 1.90889 -0.00023 0.00000 -0.00282 -0.00282 1.90607 A16 1.90281 -0.00005 0.00000 0.00028 0.00028 1.90309 A17 1.93160 0.00016 -0.00001 0.00295 0.00294 1.93454 A18 1.87641 0.00031 0.00000 0.00384 0.00384 1.88025 A19 1.93465 0.00011 0.00000 -0.00058 -0.00058 1.93407 A20 1.91057 -0.00024 0.00000 -0.00378 -0.00379 1.90678 A21 1.90080 -0.00012 0.00001 -0.00027 -0.00026 1.90054 A22 1.90957 -0.00023 0.00000 -0.00226 -0.00226 1.90731 A23 1.91800 0.00007 0.00000 0.00031 0.00031 1.91831 A24 1.93340 -0.00008 0.00001 -0.00037 -0.00036 1.93304 A25 1.91870 -0.00001 0.00000 0.00140 0.00140 1.92010 A26 1.90079 0.00001 0.00000 -0.00027 -0.00028 1.90051 A27 1.89189 -0.00001 0.00000 -0.00004 -0.00004 1.89185 A28 1.90042 0.00002 0.00000 -0.00106 -0.00106 1.89936 A29 1.93900 0.00000 0.00000 0.00313 0.00314 1.94214 A30 1.92011 0.00011 -0.00002 0.00010 0.00008 1.92019 A31 1.91696 -0.00006 -0.00001 0.00083 0.00082 1.91778 A32 1.88961 -0.00002 0.00000 -0.00133 -0.00133 1.88828 A33 1.89756 0.00000 0.00000 -0.00201 -0.00202 1.89554 A34 1.89988 -0.00004 0.00002 -0.00084 -0.00082 1.89906 A35 1.91888 -0.00010 0.00000 0.00177 0.00176 1.92064 A36 1.91824 0.00015 -0.00003 0.00102 0.00099 1.91923 A37 1.93935 0.00003 0.00000 0.00174 0.00174 1.94109 A38 1.89674 -0.00001 0.00002 -0.00108 -0.00106 1.89568 A39 1.89960 0.00001 0.00000 -0.00191 -0.00191 1.89770 A40 1.89024 -0.00009 0.00001 -0.00168 -0.00167 1.88857 A41 2.95874 0.00003 0.00003 -0.05106 -0.05136 2.90738 A42 3.25950 0.00005 0.00000 0.07744 0.07711 3.33661 D1 -3.10167 0.00003 -0.00001 0.01526 0.01524 -3.08643 D2 1.09707 0.00004 -0.00001 0.01816 0.01813 1.11520 D3 -1.01622 -0.00002 -0.00002 0.01377 0.01374 -1.00247 D4 1.03913 0.00005 -0.00001 0.00204 0.00203 1.04116 D5 3.14029 0.00005 0.00000 0.00167 0.00165 -3.14124 D6 -1.04175 0.00002 0.00000 0.00103 0.00102 -1.04073 D7 3.11250 -0.00002 0.00001 -0.00176 -0.00173 3.11077 D8 -1.06953 -0.00002 0.00001 -0.00213 -0.00211 -1.07164 D9 1.03162 -0.00005 0.00002 -0.00277 -0.00275 1.02887 D10 -1.03218 0.00001 -0.00001 0.00409 0.00408 -1.02810 D11 1.06897 0.00001 -0.00001 0.00372 0.00370 1.07268 D12 -3.11307 -0.00002 -0.00001 0.00308 0.00307 -3.11000 D13 3.08856 -0.00006 -0.00001 0.00734 0.00733 3.09589 D14 -1.10244 -0.00001 -0.00002 0.00776 0.00774 -1.09470 D15 0.98851 -0.00003 -0.00001 0.00730 0.00729 0.99580 D16 1.05588 0.00002 -0.00002 0.01262 0.01260 1.06848 D17 -3.13513 0.00007 -0.00003 0.01304 0.01301 -3.12212 D18 -1.04417 0.00005 -0.00002 0.01258 0.01256 -1.03161 D19 -1.08835 0.00003 0.00001 0.00899 0.00900 -1.07935 D20 1.00383 0.00008 0.00000 0.00941 0.00941 1.01324 D21 3.09479 0.00006 0.00001 0.00895 0.00896 3.10375 D22 -1.00716 -0.00001 0.00001 -0.00594 -0.00592 -1.01308 D23 1.07996 0.00002 0.00002 -0.00553 -0.00551 1.07444 D24 -3.11126 0.00002 0.00001 -0.00585 -0.00583 -3.11710 D25 1.02514 -0.00007 0.00001 -0.01013 -0.01012 1.01501 D26 3.11226 -0.00004 0.00002 -0.00973 -0.00972 3.10254 D27 -1.07896 -0.00003 0.00002 -0.01005 -0.01004 -1.08900 D28 -3.11501 -0.00002 -0.00002 -0.00687 -0.00689 -3.12191 D29 -1.02789 0.00001 -0.00001 -0.00647 -0.00648 -1.03438 D30 1.06407 0.00001 -0.00002 -0.00679 -0.00681 1.05727 D31 -1.91907 0.00006 -0.00002 0.00898 0.00769 -1.91138 D32 1.94099 -0.00001 0.00000 -0.00497 -0.00384 1.93715 D33 0.57857 -0.00011 0.00004 -0.04487 -0.04464 0.53393 D34 2.66647 -0.00008 0.00003 -0.04412 -0.04389 2.62258 D35 -1.50364 -0.00006 0.00003 -0.04261 -0.04238 -1.54603 D36 3.10659 0.00002 -0.00003 0.01595 0.01573 3.12231 D37 -1.08870 0.00005 -0.00003 0.01670 0.01647 -1.07223 D38 1.02437 0.00007 -0.00003 0.01821 0.01798 1.04235 D39 -2.82761 -0.00002 -0.00001 -0.01477 -0.01424 -2.84184 D40 -0.74179 -0.00003 -0.00001 -0.01531 -0.01477 -0.75656 D41 1.34458 -0.00006 -0.00001 -0.01602 -0.01549 1.32909 D42 1.08959 -0.00009 0.00003 -0.02231 -0.02283 1.06676 D43 -3.10778 -0.00010 0.00003 -0.02285 -0.02336 -3.13114 D44 -1.02141 -0.00012 0.00003 -0.02356 -0.02408 -1.04549 Item Value Threshold Converged? Maximum Force 0.000784 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.300153 0.000006 NO RMS Displacement 0.101742 0.000004 NO Predicted change in Energy=-9.713066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554160 -0.013400 -0.029302 2 8 0 -0.661059 -0.044486 -1.138008 3 1 0 0.220992 -0.265182 -0.809578 4 8 0 1.934676 -0.165843 0.037780 5 6 0 2.382623 1.131945 -0.287039 6 1 0 1.503091 1.766765 -0.379068 7 1 0 3.037783 1.525076 0.495867 8 1 0 2.924697 1.127944 -1.237322 9 6 0 2.991511 -1.088225 0.159194 10 1 0 3.676854 -0.791775 0.958360 11 1 0 2.559772 -2.056748 0.398236 12 1 0 3.551122 -1.163547 -0.777440 13 6 0 -2.929352 0.257792 -0.617020 14 1 0 -3.194655 -0.531175 -1.319683 15 1 0 -3.683737 0.299110 0.168439 16 1 0 -2.925848 1.207225 -1.151395 17 6 0 -1.146446 1.106418 0.926362 18 1 0 -1.841258 1.184473 1.764357 19 1 0 -0.149628 0.911402 1.327091 20 1 0 -1.132067 2.059441 0.396324 21 6 0 -1.526659 -1.361845 0.686230 22 1 0 -1.799165 -2.158038 -0.006561 23 1 0 -0.523149 -1.560709 1.068539 24 1 0 -2.221233 -1.376615 1.527726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424018 0.000000 3 H 1.955349 0.966740 0.000000 4 O 3.492809 2.852200 1.914313 0.000000 5 C 4.108103 3.372261 2.626340 1.410822 0.000000 6 H 3.555012 2.922357 2.440886 2.023611 1.088596 7 H 4.871206 4.337569 3.583786 2.070240 1.093951 8 H 4.777253 3.773871 3.071447 2.068794 1.094028 9 C 4.674816 4.014149 3.048228 1.407988 2.345000 10 H 5.380042 4.875520 3.917383 2.067473 2.631873 11 H 4.613295 4.096705 3.184088 2.023907 3.266306 12 H 5.286440 4.373188 3.449327 2.067098 2.622054 13 C 1.519904 2.346903 3.199257 4.926154 5.393525 14 H 2.150441 2.586306 3.463756 5.318478 5.910868 15 H 2.161449 3.310807 4.064708 5.639132 6.140179 16 H 2.151871 2.587708 3.491049 5.188848 5.378908 17 C 1.527585 2.412842 2.600896 3.449860 3.731933 18 H 2.175899 3.365551 3.602709 4.366016 4.695973 19 H 2.160503 2.692954 2.467197 2.677144 3.011038 20 H 2.157775 2.646230 2.947684 3.805963 3.698687 21 C 1.526776 2.410921 2.548410 3.719106 4.738009 22 H 2.158706 2.653781 2.882494 4.232302 5.328228 23 H 2.159260 2.680821 2.399887 3.008159 4.187063 24 H 2.174322 3.363755 3.558473 4.577935 5.548129 6 7 8 9 10 6 H 0.000000 7 H 1.783032 0.000000 8 H 1.779229 1.781698 0.000000 9 C 3.264366 2.635304 2.620329 0.000000 10 H 3.613874 2.447470 3.011990 1.093729 0.000000 11 H 4.042280 3.614899 3.598678 1.087004 1.778136 12 H 3.597201 3.018861 2.419675 1.093673 1.779614 13 C 4.688301 6.200905 5.950784 6.121346 6.872071 14 H 5.313577 6.809381 6.340815 6.384828 7.243965 15 H 5.418206 6.840251 6.806947 6.817896 7.482801 16 H 4.530461 6.195111 5.851714 6.480885 7.214066 17 C 3.026590 4.227099 4.610444 4.746334 5.183472 18 H 4.014724 5.052734 5.632726 5.576500 5.916481 19 H 2.524699 3.350689 4.009312 3.902466 4.204609 20 H 2.762418 4.205129 4.471446 5.193065 5.618812 21 C 4.483575 5.404135 5.451025 4.557026 5.241715 22 H 5.142736 6.100314 5.884498 4.911471 5.725778 23 H 4.156116 4.746605 4.943025 3.661008 4.271232 24 H 5.233287 6.094406 6.356013 5.397105 5.954296 11 12 13 14 15 11 H 0.000000 12 H 1.778425 0.000000 13 C 6.043039 6.636450 0.000000 14 H 6.196132 6.797016 1.089307 0.000000 15 H 6.677146 7.441588 1.089839 1.772873 0.000000 16 H 6.568630 6.907354 1.089491 1.767091 1.772295 17 C 4.901080 5.488426 2.506182 3.452766 2.768400 18 H 5.633903 6.407159 2.777344 3.779740 2.593367 19 H 4.124746 4.736033 3.454510 4.284698 3.769258 20 H 5.529258 5.804966 2.739167 3.729643 3.108330 21 C 4.155087 5.288242 2.507834 2.737866 2.771257 22 H 4.378864 5.496256 2.736095 2.513635 3.101582 23 H 3.193706 4.490552 3.455122 3.728337 3.776033 24 H 4.959469 6.219265 2.787948 3.125709 2.606652 16 17 18 19 20 16 H 0.000000 17 C 2.737428 0.000000 18 H 3.111023 1.091372 0.000000 19 H 3.733337 1.091907 1.768441 0.000000 20 H 2.517808 1.090596 1.772015 1.774686 0.000000 21 C 3.454666 2.508893 2.782995 2.733965 3.456146 22 H 3.728948 3.457320 3.782895 3.731094 4.288877 23 H 4.285153 2.742678 3.123715 2.513503 3.732043 24 H 3.788192 2.771689 2.599913 3.093028 3.777941 21 22 23 24 21 C 0.000000 22 H 1.090020 0.000000 23 H 1.092126 1.772247 0.000000 24 H 1.091222 1.772794 1.768681 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.546347 -0.037609 -0.004867 2 8 0 -0.660950 0.156484 -1.103149 3 1 0 0.229392 -0.093695 -0.821564 4 8 0 1.945804 -0.097904 0.026083 5 6 0 2.354479 1.249570 -0.061758 6 1 0 1.456699 1.864711 -0.036523 7 1 0 3.004038 1.514983 0.777502 8 1 0 2.889405 1.431687 -0.998553 9 6 0 3.029155 -0.995929 -0.022196 10 1 0 3.711738 -0.827626 0.815657 11 1 0 2.626742 -2.003769 0.040262 12 1 0 3.583728 -0.885883 -0.958390 13 6 0 -2.932964 0.294318 -0.531392 14 1 0 -3.181053 -0.363375 -1.363547 15 1 0 -3.682385 0.172244 0.250410 16 1 0 -2.960248 1.323823 -0.886873 17 6 0 -1.163387 0.904259 1.135197 18 1 0 -1.853911 0.810634 1.975140 19 1 0 -0.158519 0.669722 1.492260 20 1 0 -1.179871 1.936834 0.784603 21 6 0 -1.475454 -1.491051 0.457220 22 1 0 -1.730466 -2.157829 -0.366502 23 1 0 -0.463924 -1.725876 0.795457 24 1 0 -2.163090 -1.676579 1.283963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2360812 0.8802063 0.8190766 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.2112073072 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 -0.027887 -0.000986 -0.001914 Ang= -3.21 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679151995 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0055 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 -0.000076469 0.000170737 -0.000219352 2 8 -0.000407834 -0.000005608 -0.000442111 3 1 0.000101773 0.000065090 0.000476060 4 8 0.000112143 0.000096738 0.000454320 5 6 -0.000460770 0.000486498 -0.000311746 6 1 0.000372016 -0.000598266 -0.000049146 7 1 0.000080015 -0.000256492 0.000220269 8 1 0.000204871 0.000062966 -0.000030333 9 6 -0.000237907 -0.000142581 -0.000226234 10 1 0.000152923 0.000316693 0.000192640 11 1 -0.000211944 0.000012997 0.000000977 12 1 0.000371735 -0.000097514 -0.000294976 13 6 0.000022828 -0.000208219 0.000329271 14 1 -0.000069611 -0.000168724 -0.000167306 15 1 -0.000153360 0.000010238 0.000194226 16 1 0.000127387 0.000165187 -0.000079523 17 6 0.000101562 -0.000497584 0.000546873 18 1 -0.000027464 -0.000209171 -0.000411140 19 1 -0.000109849 0.000102695 -0.000077726 20 1 -0.000064464 -0.000151000 -0.000107840 21 6 -0.000067510 0.000353849 0.000334616 22 1 0.000081631 0.000260707 -0.000107785 23 1 0.000006583 0.000026044 -0.000001055 24 1 0.000151714 0.000204721 -0.000222979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598266 RMS 0.000244426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741710 RMS 0.000225922 Search for a local minimum. Step number 41 out of a maximum of 119 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 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 ITU= 0 Eigenvalues --- 0.00005 0.00089 0.00193 0.00287 0.00422 Eigenvalues --- 0.00477 0.00498 0.00799 0.01109 0.01233 Eigenvalues --- 0.01457 0.02357 0.04319 0.05353 0.05602 Eigenvalues --- 0.05667 0.05683 0.05699 0.05823 0.06271 Eigenvalues --- 0.06661 0.07545 0.07605 0.07714 0.07979 Eigenvalues --- 0.11393 0.12726 0.15058 0.15414 0.15788 Eigenvalues --- 0.15974 0.15996 0.16000 0.16002 0.16007 Eigenvalues --- 0.16040 0.16058 0.16123 0.16179 0.16237 Eigenvalues --- 0.16465 0.17312 0.18805 0.21877 0.27146 Eigenvalues --- 0.29751 0.31830 0.33343 0.34304 0.34433 Eigenvalues --- 0.34476 0.34553 0.34603 0.34624 0.34696 Eigenvalues --- 0.34735 0.34767 0.34811 0.34847 0.35034 Eigenvalues --- 0.35247 0.35899 0.38430 0.40846 0.42233 Eigenvalues --- 0.51900 Eigenvalue 1 is 5.02D-05 Eigenvector: D35 D33 D34 A9 D41 1 -0.42630 -0.42346 -0.42076 0.32508 0.29559 D40 D39 D31 A8 D32 1 0.28661 0.28595 0.15635 -0.13232 -0.08350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-1.64365795D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46446 0.53554 Iteration 1 RMS(Cart)= 0.09585229 RMS(Int)= 0.01225111 Iteration 2 RMS(Cart)= 0.02458482 RMS(Int)= 0.00201870 Iteration 3 RMS(Cart)= 0.00049711 RMS(Int)= 0.00198011 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00198011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69100 0.00006 -0.00014 -0.00572 -0.00588 2.68512 R2 2.87220 -0.00008 0.00082 -0.00366 -0.00284 2.86936 R3 2.88672 -0.00061 0.00066 0.00588 0.00657 2.89329 R4 2.88519 -0.00074 0.00069 0.00484 0.00553 2.89072 R5 1.82687 0.00060 0.00167 -0.00288 -0.00121 1.82566 R6 3.61753 0.00032 -0.02247 0.02642 0.00395 3.62148 R7 2.66607 -0.00018 -0.00064 0.00152 0.00088 2.66695 R8 2.66071 -0.00003 0.00021 0.00178 0.00199 2.66270 R9 2.05715 -0.00065 -0.00059 -0.00321 -0.00380 2.05335 R10 2.06727 0.00011 0.00017 0.00040 0.00058 2.06784 R11 2.06741 0.00013 0.00035 -0.00186 -0.00152 2.06590 R12 2.06685 0.00032 0.00026 0.00267 0.00293 2.06978 R13 2.05414 0.00007 -0.00020 -0.00030 -0.00050 2.05364 R14 2.06674 0.00045 0.00041 0.00155 0.00196 2.06870 R15 2.05849 0.00025 0.00029 0.00256 0.00286 2.06135 R16 2.05950 0.00025 0.00026 0.00014 0.00039 2.05989 R17 2.05884 0.00018 0.00004 0.00325 0.00329 2.06213 R18 2.06239 -0.00031 -0.00043 -0.00302 -0.00345 2.05894 R19 2.06341 -0.00015 0.00012 -0.00329 -0.00317 2.06023 R20 2.06093 -0.00008 -0.00006 -0.00003 -0.00009 2.06084 R21 2.05984 -0.00014 -0.00002 -0.00147 -0.00149 2.05835 R22 2.06382 0.00000 0.00017 -0.00207 -0.00190 2.06192 R23 2.06211 -0.00027 -0.00021 -0.00343 -0.00364 2.05847 A1 1.84449 0.00003 0.00194 -0.00183 0.00011 1.84460 A2 1.91313 0.00020 0.00071 0.00659 0.00728 1.92042 A3 1.91167 -0.00001 0.00010 0.00387 0.00400 1.91567 A4 1.93114 0.00003 0.00006 -0.00013 -0.00010 1.93104 A5 1.93382 0.00008 -0.00029 0.00103 0.00070 1.93452 A6 1.92777 -0.00031 -0.00232 -0.00896 -0.01125 1.91652 A7 1.88884 -0.00006 -0.00266 -0.00414 -0.00687 1.88197 A8 1.80293 0.00031 0.02935 -0.09965 -0.07991 1.72302 A9 2.31326 -0.00001 -0.04310 0.22796 0.18591 2.49917 A10 1.96509 -0.00031 0.00056 -0.00119 -0.00930 1.95578 A11 1.87482 -0.00027 -0.00160 -0.00984 -0.01145 1.86338 A12 1.93473 -0.00047 -0.00154 -0.00254 -0.00409 1.93064 A13 1.93258 0.00026 0.00061 0.00258 0.00319 1.93577 A14 1.91220 0.00035 0.00121 0.00861 0.00981 1.92201 A15 1.90607 0.00008 0.00151 0.00346 0.00498 1.91105 A16 1.90309 0.00006 -0.00015 -0.00208 -0.00223 1.90086 A17 1.93454 -0.00033 -0.00157 -0.00294 -0.00452 1.93003 A18 1.88025 -0.00026 -0.00206 -0.00575 -0.00781 1.87244 A19 1.93407 0.00035 0.00031 0.00378 0.00409 1.93816 A20 1.90678 0.00024 0.00203 0.00461 0.00663 1.91341 A21 1.90054 -0.00004 0.00014 -0.00423 -0.00409 1.89645 A22 1.90731 0.00005 0.00121 0.00475 0.00597 1.91328 A23 1.91831 0.00006 -0.00017 0.00042 0.00025 1.91857 A24 1.93304 0.00000 0.00019 -0.00420 -0.00401 1.92903 A25 1.92010 -0.00019 -0.00075 -0.00039 -0.00114 1.91895 A26 1.90051 0.00000 0.00015 0.00258 0.00273 1.90324 A27 1.89185 0.00005 0.00002 -0.00045 -0.00043 1.89142 A28 1.89936 0.00008 0.00057 0.00216 0.00272 1.90208 A29 1.94214 -0.00046 -0.00168 -0.00785 -0.00955 1.93259 A30 1.92019 0.00022 -0.00004 -0.00225 -0.00229 1.91790 A31 1.91778 -0.00022 -0.00044 -0.00421 -0.00467 1.91311 A32 1.88828 0.00018 0.00071 0.00590 0.00660 1.89488 A33 1.89554 0.00024 0.00108 0.00273 0.00377 1.89932 A34 1.89906 0.00004 0.00044 0.00618 0.00662 1.90568 A35 1.92064 -0.00030 -0.00094 -0.00396 -0.00492 1.91572 A36 1.91923 0.00006 -0.00053 -0.00328 -0.00382 1.91541 A37 1.94109 -0.00022 -0.00093 -0.00694 -0.00789 1.93320 A38 1.89568 0.00012 0.00057 0.00265 0.00321 1.89889 A39 1.89770 0.00027 0.00102 0.00456 0.00556 1.90326 A40 1.88857 0.00010 0.00089 0.00744 0.00833 1.89689 A41 2.90738 0.00069 0.02751 -0.01621 0.01195 2.91934 A42 3.33661 -0.00039 -0.04130 0.04969 0.00904 3.34566 D1 -3.08643 0.00019 -0.00816 0.04007 0.03193 -3.05449 D2 1.11520 0.00003 -0.00971 0.03783 0.02816 1.14337 D3 -1.00247 0.00030 -0.00736 0.04227 0.03492 -0.96755 D4 1.04116 -0.00009 -0.00109 0.00278 0.00172 1.04288 D5 -3.14124 -0.00005 -0.00089 0.00358 0.00272 -3.13853 D6 -1.04073 -0.00007 -0.00054 0.00332 0.00280 -1.03794 D7 3.11077 0.00018 0.00093 0.00950 0.01041 3.12118 D8 -1.07164 0.00022 0.00113 0.01030 0.01141 -1.06023 D9 1.02887 0.00020 0.00147 0.01004 0.01149 1.04037 D10 -1.02810 -0.00014 -0.00218 -0.00130 -0.00349 -1.03160 D11 1.07268 -0.00010 -0.00198 -0.00050 -0.00249 1.07018 D12 -3.11000 -0.00012 -0.00164 -0.00077 -0.00241 -3.11241 D13 3.09589 0.00001 -0.00393 -0.01989 -0.02381 3.07209 D14 -1.09470 0.00009 -0.00414 -0.01904 -0.02317 -1.11788 D15 0.99580 0.00015 -0.00390 -0.01545 -0.01936 0.97644 D16 1.06848 -0.00016 -0.00675 -0.02151 -0.02824 1.04024 D17 -3.12212 -0.00008 -0.00697 -0.02065 -0.02761 3.13346 D18 -1.03161 -0.00003 -0.00673 -0.01707 -0.02380 -1.05541 D19 -1.07935 -0.00007 -0.00482 -0.01652 -0.02135 -1.10069 D20 1.01324 0.00001 -0.00504 -0.01567 -0.02071 0.99253 D21 3.10375 0.00006 -0.00480 -0.01208 -0.01690 3.08685 D22 -1.01308 0.00000 0.00317 0.01144 0.01460 -0.99848 D23 1.07444 -0.00001 0.00295 0.01019 0.01313 1.08757 D24 -3.11710 0.00001 0.00312 0.01289 0.01599 -3.10111 D25 1.01501 0.00007 0.00542 0.01212 0.01755 1.03256 D26 3.10254 0.00006 0.00520 0.01087 0.01607 3.11861 D27 -1.08900 0.00008 0.00537 0.01357 0.01894 -1.07006 D28 -3.12191 -0.00004 0.00369 0.00644 0.01015 -3.11175 D29 -1.03438 -0.00005 0.00347 0.00519 0.00868 -1.02570 D30 1.05727 -0.00004 0.00364 0.00789 0.01154 1.06881 D31 -1.91138 -0.00018 -0.00412 0.06459 0.06240 -1.84898 D32 1.93715 -0.00003 0.00205 -0.07747 -0.07706 1.86010 D33 0.53393 -0.00004 0.02390 -0.28724 -0.25778 0.27616 D34 2.62258 -0.00006 0.02351 -0.28431 -0.25523 2.36735 D35 -1.54603 -0.00013 0.02270 -0.28691 -0.25865 -1.80467 D36 3.12231 -0.00005 -0.00842 -0.04985 -0.06385 3.05846 D37 -1.07223 -0.00007 -0.00882 -0.04692 -0.06130 -1.13353 D38 1.04235 -0.00014 -0.00963 -0.04953 -0.06472 0.97763 D39 -2.84184 0.00003 0.00762 0.17534 0.18626 -2.65558 D40 -0.75656 -0.00003 0.00791 0.17569 0.18692 -0.56964 D41 1.32909 0.00006 0.00830 0.18013 0.19173 1.52082 D42 1.06676 -0.00004 0.01222 0.02915 0.03806 1.10483 D43 -3.13114 -0.00010 0.01251 0.02950 0.03872 -3.09242 D44 -1.04549 -0.00001 0.01290 0.03394 0.04353 -1.00196 Item Value Threshold Converged? Maximum Force 0.000742 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.553393 0.000006 NO RMS Displacement 0.114995 0.000004 NO Predicted change in Energy=-5.802974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549859 0.007649 -0.033280 2 8 0 -0.686579 -0.022001 -1.161482 3 1 0 0.190634 -0.287352 -0.855815 4 8 0 1.936119 -0.279390 -0.064730 5 6 0 2.286926 1.060853 -0.333844 6 1 0 1.367883 1.579388 -0.592980 7 1 0 2.744940 1.523337 0.545774 8 1 0 2.987764 1.120243 -1.170768 9 6 0 3.066955 -1.083220 0.181166 10 1 0 3.593067 -0.743194 1.079624 11 1 0 2.714188 -2.100612 0.327710 12 1 0 3.761953 -1.053261 -0.664099 13 6 0 -2.933772 0.304632 -0.582941 14 1 0 -3.228687 -0.473766 -1.287929 15 1 0 -3.664485 0.348498 0.224734 16 1 0 -2.928185 1.260763 -1.108840 17 6 0 -1.107321 1.106231 0.936993 18 1 0 -1.802287 1.185868 1.772331 19 1 0 -0.116698 0.876766 1.330197 20 1 0 -1.073028 2.063313 0.415344 21 6 0 -1.524466 -1.348940 0.673130 22 1 0 -1.810219 -2.133694 -0.026107 23 1 0 -0.517746 -1.554598 1.040233 24 1 0 -2.212391 -1.357508 1.517670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420905 0.000000 3 H 1.947538 0.966098 0.000000 4 O 3.497918 2.854411 1.916402 0.000000 5 C 3.990050 3.270977 2.546478 1.411290 0.000000 6 H 3.361079 2.666169 2.222547 2.014198 1.086586 7 H 4.591069 4.132568 3.430383 2.068027 1.094256 8 H 4.808510 3.847805 3.147135 2.070809 1.093226 9 C 4.748785 4.125277 3.159424 1.409041 2.338959 10 H 5.315263 4.884470 3.940846 2.066431 2.637893 11 H 4.770448 4.254824 3.325202 2.018972 3.258077 12 H 5.453330 4.593509 3.657553 2.071663 2.598894 13 C 1.518401 2.343347 3.191680 4.932086 5.281062 14 H 2.150434 2.585033 3.451555 5.311236 5.804078 15 H 2.157404 3.305569 4.053867 5.643120 6.019864 16 H 2.151025 2.583225 3.491091 5.208041 5.276170 17 C 1.531063 2.419406 2.615516 3.490835 3.624638 18 H 2.170750 3.363184 3.612376 4.415593 4.601442 19 H 2.160646 2.709430 2.495651 2.737988 2.929219 20 H 2.157403 2.642774 2.956064 3.843657 3.585457 21 C 1.529704 2.414254 2.531049 3.696489 4.620369 22 H 2.157125 2.647809 2.846192 4.180309 5.204462 23 H 2.158311 2.687919 2.388036 2.978012 4.073679 24 H 2.169803 3.359990 3.543048 4.569077 5.433270 6 7 8 9 10 6 H 0.000000 7 H 1.787788 0.000000 8 H 1.780075 1.779877 0.000000 9 C 3.252019 2.651561 2.586358 0.000000 10 H 3.625387 2.478201 2.983798 1.095280 0.000000 11 H 4.025246 3.630635 3.562891 1.086742 1.783365 12 H 3.559138 3.022742 2.362246 1.094711 1.779110 13 C 4.486574 5.916673 6.006276 6.206346 6.816282 14 H 5.082013 6.560115 6.418634 6.493442 7.225942 15 H 5.244853 6.524113 6.840719 6.882151 7.388823 16 H 4.338645 5.915322 5.917942 6.565065 7.164632 17 C 2.948107 3.894477 4.605711 4.773841 5.053154 18 H 3.974863 4.721822 5.622342 5.602686 5.771566 19 H 2.529084 3.036831 3.993969 3.911197 4.055788 20 H 2.684949 3.858169 4.460400 5.205284 5.485453 21 C 4.306254 5.147235 5.464161 4.625342 5.169267 22 H 4.920229 5.869446 5.909230 4.993324 5.687850 23 H 4.005602 4.512571 4.932738 3.716218 4.190312 24 H 5.089063 5.815409 6.356773 5.452795 5.854281 11 12 13 14 15 11 H 0.000000 12 H 1.782818 0.000000 13 C 6.205960 6.832510 0.000000 14 H 6.369826 7.042303 1.090819 0.000000 15 H 6.833463 7.609661 1.090048 1.776004 0.000000 16 H 6.723012 7.092986 1.091233 1.769454 1.775609 17 C 5.025833 5.562080 2.507725 3.456424 2.760536 18 H 5.769439 6.473844 2.757561 3.762207 2.562036 19 H 4.228909 4.769292 3.453020 4.285207 3.753387 20 H 5.629295 5.852801 2.748072 3.739623 3.113290 21 C 4.318624 5.460937 2.509613 2.741542 2.768038 22 H 4.538340 5.711695 2.741873 2.521826 3.108457 23 H 3.354283 4.633779 3.453782 3.733328 3.766800 24 H 5.122439 6.367531 2.774106 3.112112 2.586642 16 17 18 19 20 16 H 0.000000 17 C 2.743148 0.000000 18 H 3.094253 1.089545 0.000000 19 H 3.741766 1.090229 1.769813 0.000000 20 H 2.531567 1.090551 1.772891 1.777475 0.000000 21 C 3.457802 2.504296 2.776812 2.714281 3.451626 22 H 3.734234 3.452353 3.775438 3.710855 4.284063 23 H 4.284273 2.727319 3.113867 2.481220 3.713234 24 H 3.777070 2.761951 2.588784 3.069049 3.770317 21 22 23 24 21 C 0.000000 22 H 1.089231 0.000000 23 H 1.091122 1.772828 0.000000 24 H 1.089294 1.774106 1.771612 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.541232 -0.046195 -0.005763 2 8 0 -0.681031 0.205159 -1.108417 3 1 0 0.209915 -0.071757 -0.857663 4 8 0 1.954937 -0.137432 -0.068243 5 6 0 2.233543 1.245958 -0.049510 6 1 0 1.287575 1.758256 -0.202365 7 1 0 2.669130 1.538322 0.910793 8 1 0 2.927707 1.515067 -0.850048 9 6 0 3.127451 -0.914512 0.013953 10 1 0 3.637575 -0.742107 0.967728 11 1 0 2.829437 -1.957152 -0.057438 12 1 0 3.817313 -0.672716 -0.800919 13 6 0 -2.940583 0.285925 -0.492643 14 1 0 -3.196059 -0.342823 -1.346631 15 1 0 -3.670131 0.122193 0.300551 16 1 0 -2.987178 1.329609 -0.807829 17 6 0 -1.154468 0.847707 1.175553 18 1 0 -1.850126 0.715017 2.003539 19 1 0 -0.151901 0.593537 1.520308 20 1 0 -1.172434 1.892937 0.864952 21 6 0 -1.441970 -1.516977 0.402822 22 1 0 -1.687943 -2.152652 -0.446790 23 1 0 -0.424668 -1.741615 0.727138 24 1 0 -2.125904 -1.737361 1.221496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2873211 0.8790062 0.8221414 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.9623406181 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.59D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.015090 0.000120 -0.008863 Ang= -2.01 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678802380 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0055 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 -0.001012592 -0.000466441 0.003221842 2 8 0.001251700 0.000200274 -0.000142321 3 1 0.000383293 -0.001565341 -0.000669092 4 8 0.002736968 0.000450104 -0.001540675 5 6 -0.000670414 0.000081732 0.001031134 6 1 0.000365948 0.001954254 0.000085301 7 1 -0.000237772 0.000431236 -0.000001579 8 1 0.000148590 -0.000259467 -0.000596177 9 6 -0.001468896 -0.000064159 0.001195805 10 1 -0.000209379 -0.000529024 -0.000340127 11 1 0.000938659 -0.000416067 0.000312307 12 1 -0.000789250 -0.000281737 -0.000104101 13 6 -0.000528047 0.000205618 -0.000457642 14 1 0.000086160 0.000538179 0.000562639 15 1 -0.000420885 0.000128069 -0.000357070 16 1 -0.000131195 -0.000725374 0.000525520 17 6 -0.001244757 -0.001664148 -0.003211604 18 1 -0.000090171 0.000278961 0.000767624 19 1 0.000832191 0.000499992 0.000450176 20 1 0.000236009 0.000212418 0.000493851 21 6 -0.000011021 0.002492906 -0.002519079 22 1 -0.000184801 -0.000511045 0.000047284 23 1 0.000202139 -0.000513426 0.000413198 24 1 -0.000182476 -0.000477517 0.000832787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221842 RMS 0.000998586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727588 RMS 0.000709041 Search for a local minimum. Step number 42 out of a maximum of 119 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 41 42 DE= 3.50D-04 DEPred=-5.80D-05 R=-6.02D+00 Trust test=-6.02D+00 RLast= 6.20D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 ITU= -1 0 Eigenvalues --- 0.00043 0.00167 0.00286 0.00333 0.00389 Eigenvalues --- 0.00437 0.00499 0.00796 0.01002 0.01219 Eigenvalues --- 0.01527 0.02721 0.04108 0.05412 0.05656 Eigenvalues --- 0.05704 0.05722 0.05740 0.05832 0.06255 Eigenvalues --- 0.06583 0.07601 0.07643 0.07723 0.08039 Eigenvalues --- 0.11651 0.13281 0.15167 0.15387 0.15783 Eigenvalues --- 0.15980 0.15995 0.15997 0.16001 0.16002 Eigenvalues --- 0.16019 0.16061 0.16156 0.16194 0.16251 Eigenvalues --- 0.16508 0.17371 0.19047 0.22296 0.26861 Eigenvalues --- 0.29753 0.31902 0.33252 0.34272 0.34433 Eigenvalues --- 0.34468 0.34546 0.34603 0.34623 0.34697 Eigenvalues --- 0.34729 0.34775 0.34808 0.34843 0.35068 Eigenvalues --- 0.35221 0.36076 0.38689 0.41063 0.42361 Eigenvalues --- 0.51424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-1.76313015D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.04345 0.11080 0.84575 Iteration 1 RMS(Cart)= 0.16426711 RMS(Int)= 0.01403833 Iteration 2 RMS(Cart)= 0.02919424 RMS(Int)= 0.00122841 Iteration 3 RMS(Cart)= 0.00056508 RMS(Int)= 0.00116604 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00116604 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68512 0.00209 0.00541 -0.00140 0.00402 2.68914 R2 2.86936 0.00084 0.00401 -0.00262 0.00139 2.87075 R3 2.89329 -0.00150 -0.00524 -0.00083 -0.00609 2.88720 R4 2.89072 -0.00145 -0.00421 -0.00033 -0.00453 2.88619 R5 1.82566 0.00093 0.00380 -0.00103 0.00277 1.82843 R6 3.62148 0.00077 -0.03926 0.04434 0.00508 3.62655 R7 2.66695 0.00190 -0.00185 0.00004 -0.00181 2.66514 R8 2.66270 -0.00030 -0.00158 0.00010 -0.00147 2.66123 R9 2.05335 0.00060 0.00270 -0.00140 0.00129 2.05464 R10 2.06784 0.00008 -0.00028 0.00082 0.00054 2.06839 R11 2.06590 0.00054 0.00200 -0.00022 0.00177 2.06767 R12 2.06978 -0.00054 -0.00240 0.00150 -0.00089 2.06889 R13 2.05364 0.00013 0.00016 0.00093 0.00110 2.05474 R14 2.06870 -0.00043 -0.00122 0.00118 -0.00004 2.06866 R15 2.06135 -0.00077 -0.00227 0.00092 -0.00135 2.06000 R16 2.05989 0.00002 0.00003 -0.00014 -0.00011 2.05978 R17 2.06213 -0.00089 -0.00308 0.00154 -0.00154 2.06059 R18 2.05894 0.00067 0.00262 -0.00014 0.00248 2.06142 R19 2.06023 0.00081 0.00322 -0.00013 0.00309 2.06333 R20 2.06084 -0.00004 -0.00001 -0.00009 -0.00010 2.06074 R21 2.05835 0.00039 0.00140 -0.00002 0.00137 2.05972 R22 2.06192 0.00042 0.00209 -0.00022 0.00187 2.06379 R23 2.05847 0.00076 0.00315 -0.00058 0.00257 2.06104 A1 1.84460 0.00068 0.00296 -0.00521 -0.00226 1.84234 A2 1.92042 -0.00047 -0.00584 -0.00168 -0.00751 1.91291 A3 1.91567 -0.00037 -0.00368 0.00168 -0.00199 1.91368 A4 1.93104 -0.00032 0.00019 0.00216 0.00232 1.93337 A5 1.93452 -0.00042 -0.00113 0.00074 -0.00041 1.93411 A6 1.91652 0.00087 0.00710 0.00205 0.00915 1.92567 A7 1.88197 0.00162 0.00236 -0.00370 -0.00131 1.88065 A8 1.72302 0.00165 0.12279 0.00196 0.13083 1.85385 A9 2.49917 -0.00210 -0.24590 0.02561 -0.22122 2.27796 A10 1.95578 0.00044 0.00979 -0.00717 0.00713 1.96291 A11 1.86338 0.00273 0.00843 0.00187 0.01028 1.87366 A12 1.93064 0.00013 0.00148 0.00373 0.00519 1.93584 A13 1.93577 -0.00090 -0.00209 0.00130 -0.00079 1.93498 A14 1.92201 -0.00137 -0.00747 -0.00133 -0.00882 1.91319 A15 1.91105 -0.00071 -0.00237 -0.00393 -0.00630 1.90475 A16 1.90086 0.00011 0.00190 -0.00167 0.00022 1.90108 A17 1.93003 0.00037 0.00184 0.00531 0.00713 1.93716 A18 1.87244 0.00149 0.00422 0.00040 0.00461 1.87705 A19 1.93816 -0.00085 -0.00342 0.00246 -0.00097 1.93719 A20 1.91341 -0.00079 -0.00314 -0.00265 -0.00580 1.90761 A21 1.89645 0.00030 0.00413 -0.00219 0.00193 1.89838 A22 1.91328 -0.00054 -0.00380 -0.00342 -0.00722 1.90606 A23 1.91857 -0.00001 -0.00051 0.00087 0.00036 1.91892 A24 1.92903 0.00078 0.00414 -0.00323 0.00091 1.92994 A25 1.91895 -0.00001 -0.00009 0.00201 0.00192 1.92087 A26 1.90324 -0.00037 -0.00238 0.00087 -0.00151 1.90173 A27 1.89142 -0.00002 0.00045 -0.00016 0.00028 1.89170 A28 1.90208 -0.00039 -0.00171 -0.00031 -0.00202 1.90006 A29 1.93259 0.00042 0.00649 0.00122 0.00770 1.94029 A30 1.91790 0.00069 0.00213 0.00037 0.00250 1.92040 A31 1.91311 0.00059 0.00377 0.00032 0.00409 1.91720 A32 1.89488 -0.00054 -0.00519 0.00038 -0.00482 1.89007 A33 1.89932 -0.00047 -0.00190 -0.00124 -0.00315 1.89617 A34 1.90568 -0.00072 -0.00564 -0.00110 -0.00674 1.89894 A35 1.91572 0.00031 0.00321 0.00026 0.00347 1.91919 A36 1.91541 0.00057 0.00281 0.00324 0.00605 1.92146 A37 1.93320 0.00060 0.00607 -0.00037 0.00570 1.93891 A38 1.89889 -0.00040 -0.00217 -0.00013 -0.00231 1.89658 A39 1.90326 -0.00046 -0.00370 -0.00165 -0.00535 1.89790 A40 1.89689 -0.00066 -0.00655 -0.00139 -0.00795 1.88894 A41 2.91934 0.00003 0.03201 0.03457 0.06620 2.98553 A42 3.34566 0.00050 -0.07387 0.01514 -0.05904 3.28662 D1 -3.05449 -0.00009 -0.04344 0.01582 -0.02761 -3.08211 D2 1.14337 0.00015 -0.04227 0.01715 -0.02514 1.11822 D3 -0.96755 -0.00039 -0.04503 0.01460 -0.03043 -0.99798 D4 1.04288 0.00000 -0.00336 0.00464 0.00128 1.04416 D5 -3.13853 0.00003 -0.00400 0.00422 0.00022 -3.13831 D6 -1.03794 0.00003 -0.00353 0.00306 -0.00048 -1.03841 D7 3.12118 -0.00034 -0.00849 0.00072 -0.00776 3.11341 D8 -1.06023 -0.00031 -0.00913 0.00030 -0.00883 -1.06905 D9 1.04037 -0.00030 -0.00867 -0.00086 -0.00952 1.03084 D10 -1.03160 0.00026 -0.00011 0.00531 0.00520 -1.02640 D11 1.07018 0.00030 -0.00075 0.00489 0.00414 1.07432 D12 -3.11241 0.00030 -0.00029 0.00373 0.00344 -3.10897 D13 3.07209 0.00027 0.01657 0.01314 0.02972 3.10180 D14 -1.11788 0.00030 0.01562 0.01463 0.03026 -1.08762 D15 0.97644 0.00021 0.01236 0.01371 0.02607 1.00251 D16 1.04024 -0.00009 0.01635 0.01925 0.03561 1.07584 D17 3.13346 -0.00005 0.01541 0.02073 0.03615 -3.11358 D18 -1.05541 -0.00014 0.01214 0.01981 0.03196 -1.02345 D19 -1.10069 0.00006 0.01281 0.01548 0.02827 -1.07242 D20 0.99253 0.00010 0.01186 0.01697 0.02881 1.02134 D21 3.08685 0.00001 0.00859 0.01604 0.02462 3.11147 D22 -0.99848 -0.00028 -0.00896 -0.00587 -0.01483 -1.01331 D23 1.08757 -0.00022 -0.00789 -0.00387 -0.01175 1.07582 D24 -3.10111 -0.00029 -0.01036 -0.00374 -0.01410 -3.11520 D25 1.03256 0.00008 -0.00822 -0.01079 -0.01902 1.01354 D26 3.11861 0.00013 -0.00716 -0.00879 -0.01595 3.10267 D27 -1.07006 0.00007 -0.00963 -0.00866 -0.01829 -1.08835 D28 -3.11175 -0.00001 -0.00388 -0.00617 -0.01006 -3.12182 D29 -1.02570 0.00004 -0.00282 -0.00417 -0.00699 -1.03269 D30 1.06881 -0.00002 -0.00529 -0.00404 -0.00933 1.05948 D31 -1.84898 -0.00003 -0.06619 -0.02386 -0.09139 -1.94037 D32 1.86010 -0.00089 0.07696 -0.05894 0.01926 1.87936 D33 0.27616 0.00054 0.28433 -0.04378 0.23761 0.51377 D34 2.36735 0.00062 0.28126 -0.04216 0.23618 2.60352 D35 -1.80467 0.00024 0.28325 -0.04089 0.23943 -1.56525 D36 3.05846 -0.00014 0.04777 -0.00394 0.04676 3.10522 D37 -1.13353 -0.00006 0.04471 -0.00232 0.04533 -1.08820 D38 0.97763 -0.00044 0.04670 -0.00106 0.04858 1.02621 D39 -2.65558 0.00025 -0.16613 0.03279 -0.13574 -2.79132 D40 -0.56964 0.00041 -0.16630 0.03285 -0.13585 -0.70549 D41 1.52082 0.00018 -0.17029 0.03036 -0.14234 1.37848 D42 1.10483 -0.00065 -0.01711 -0.01858 -0.03328 1.07154 D43 -3.09242 -0.00049 -0.01728 -0.01851 -0.03338 -3.12580 D44 -1.00196 -0.00072 -0.02127 -0.02101 -0.03988 -1.04184 Item Value Threshold Converged? Maximum Force 0.002728 0.000002 NO RMS Force 0.000709 0.000001 NO Maximum Displacement 0.797563 0.000006 NO RMS Displacement 0.183217 0.000004 NO Predicted change in Energy=-5.015806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573548 0.002000 -0.022867 2 8 0 -0.673301 0.005258 -1.124941 3 1 0 0.214484 -0.167554 -0.781205 4 8 0 1.955496 -0.131300 0.025310 5 6 0 2.494645 1.140637 -0.258461 6 1 0 1.661848 1.834701 -0.341422 7 1 0 3.166992 1.467277 0.541089 8 1 0 3.046514 1.128074 -1.203173 9 6 0 2.945794 -1.129014 0.109443 10 1 0 3.652444 -0.913059 0.917287 11 1 0 2.444484 -2.072139 0.313090 12 1 0 3.500242 -1.211521 -0.830836 13 6 0 -2.955439 0.190662 -0.624996 14 1 0 -3.173547 -0.622519 -1.317450 15 1 0 -3.715261 0.203853 0.156395 16 1 0 -2.998614 1.131398 -1.174689 17 6 0 -1.232033 1.153580 0.921342 18 1 0 -1.932597 1.199445 1.756255 19 1 0 -0.226213 1.020627 1.324849 20 1 0 -1.271595 2.099806 0.380715 21 6 0 -1.479735 -1.333135 0.712847 22 1 0 -1.704843 -2.151456 0.028971 23 1 0 -0.471001 -1.474318 1.106831 24 1 0 -2.180511 -1.371301 1.547705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423033 0.000000 3 H 1.949586 0.967564 0.000000 4 O 3.531889 2.872681 1.919089 0.000000 5 C 4.231099 3.475019 2.680254 1.410331 0.000000 6 H 3.732031 3.068173 2.509441 2.021357 1.087271 7 H 4.993776 4.434073 3.624698 2.071039 1.094543 8 H 4.899606 3.886369 3.142786 2.070149 1.094165 9 C 4.660596 3.988499 3.029475 1.408262 2.343119 10 H 5.388155 4.870941 3.906433 2.070363 2.634493 11 H 4.534258 4.012990 3.130148 2.022073 3.263605 12 H 5.279090 4.357236 3.447975 2.070290 2.621352 13 C 1.519137 2.343603 3.193921 4.964256 5.544386 14 H 2.150806 2.585032 3.460246 5.324601 6.029807 15 H 2.158660 3.306778 4.057085 5.682165 6.293855 16 H 2.152451 2.584133 3.487994 5.251438 5.569152 17 C 1.527841 2.412073 2.595472 3.551638 3.908994 18 H 2.174411 3.363510 3.594071 4.459183 4.864464 19 H 2.160845 2.689300 2.457937 2.788475 3.150293 20 H 2.157508 2.648034 2.949476 3.939322 3.938669 21 C 1.527306 2.412280 2.541879 3.703772 4.781076 22 H 2.158078 2.654620 2.876817 4.180804 5.343800 23 H 2.161329 2.685307 2.396289 2.976788 4.182950 24 H 2.172799 3.362979 3.550891 4.578410 5.606171 6 7 8 9 10 6 H 0.000000 7 H 1.783055 0.000000 8 H 1.777424 1.781018 0.000000 9 C 3.261197 2.641207 2.612958 0.000000 10 H 3.618978 2.458289 3.004950 1.094807 0.000000 11 H 4.037858 3.619594 3.592054 1.087322 1.779800 12 H 3.591474 3.028067 2.412096 1.094689 1.779938 13 C 4.909442 6.361892 6.102170 6.091428 6.874660 14 H 5.511044 6.929924 6.462723 6.303879 7.188366 15 H 5.640992 7.007827 6.958751 6.793261 7.490629 16 H 4.786322 6.408698 6.045196 6.488023 7.265861 17 C 3.230023 4.426559 4.777048 4.829457 5.303690 18 H 4.209968 5.249207 5.792655 5.650877 6.029860 19 H 2.646498 3.511071 4.136809 4.019925 4.353071 20 H 3.032631 4.486298 4.700960 5.318386 5.797535 21 C 4.584345 5.428065 5.496873 4.471138 5.153399 22 H 5.230799 6.090343 5.903295 4.762383 5.569853 23 H 4.194769 4.712541 4.947876 3.576102 4.165781 24 H 5.348922 6.137311 6.413734 5.329756 5.884791 11 12 13 14 15 11 H 0.000000 12 H 1.778723 0.000000 13 C 5.929539 6.609410 0.000000 14 H 6.026800 6.717378 1.090104 0.000000 15 H 6.568649 7.418989 1.089989 1.774420 0.000000 16 H 6.488716 6.916836 1.090417 1.768391 1.773614 17 C 4.928692 5.572994 2.507688 3.454880 2.766504 18 H 5.651974 6.482401 2.781044 3.782482 2.593964 19 H 4.209689 4.849323 3.455346 4.285843 3.769066 20 H 5.587390 5.933225 2.737082 3.729911 3.101042 21 C 4.013156 5.215162 2.507884 2.737897 2.769395 22 H 4.159799 5.358699 2.734444 2.511491 3.099274 23 H 3.080173 4.426554 3.455983 3.729136 3.774230 24 H 4.837977 6.160676 2.785834 3.123445 2.602366 16 17 18 19 20 16 H 0.000000 17 C 2.741285 0.000000 18 H 3.119528 1.090858 0.000000 19 H 3.734457 1.091865 1.769133 0.000000 20 H 2.517874 1.090498 1.771915 1.774496 0.000000 21 C 3.455967 2.507704 2.776283 2.736067 3.455245 22 H 3.728240 3.455885 3.776761 3.731992 4.287733 23 H 4.287647 2.742157 3.115610 2.516387 3.733973 24 H 3.787376 2.768927 2.591078 3.096815 3.773138 21 22 23 24 21 C 0.000000 22 H 1.089958 0.000000 23 H 1.092109 1.772757 0.000000 24 H 1.090656 1.772415 1.768447 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.565524 -0.028330 -0.005489 2 8 0 -0.666894 0.158861 -1.092892 3 1 0 0.225581 -0.038255 -0.775379 4 8 0 1.965876 -0.072988 0.032749 5 6 0 2.470419 1.240597 -0.061936 6 1 0 1.619223 1.916878 -0.045644 7 1 0 3.134641 1.465563 0.778435 8 1 0 3.021393 1.380004 -0.996918 9 6 0 2.982659 -1.045563 -0.026003 10 1 0 3.684148 -0.930358 0.806610 11 1 0 2.507038 -2.021296 0.037225 12 1 0 3.538090 -0.975908 -0.966741 13 6 0 -2.952634 0.208777 -0.577749 14 1 0 -3.149619 -0.500826 -1.381482 15 1 0 -3.711682 0.088144 0.195149 16 1 0 -3.021617 1.217839 -0.985235 17 6 0 -1.253974 0.982723 1.096785 18 1 0 -1.954602 0.888220 1.927545 19 1 0 -0.244510 0.819506 1.479553 20 1 0 -1.319482 1.995996 0.699075 21 6 0 -1.435144 -1.453120 0.528960 22 1 0 -1.638979 -2.169239 -0.267051 23 1 0 -0.422557 -1.623018 0.901120 24 1 0 -2.133731 -1.630732 1.347472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2104511 0.8653579 0.8050043 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.5095690933 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.69D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.031675 0.002313 0.009846 Ang= 3.81 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679123436 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0055 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 -0.000133107 0.000279932 -0.000200488 2 8 0.001388185 -0.000377665 0.000784560 3 1 0.000237209 0.000041701 -0.000852918 4 8 0.000867621 0.000219615 0.000205179 5 6 -0.000088137 0.000392595 -0.000141897 6 1 -0.000377494 0.000218970 0.000134824 7 1 -0.000285042 -0.000374813 0.000015036 8 1 0.000057526 -0.000214413 -0.000026651 9 6 -0.000082093 -0.000887836 -0.000028491 10 1 -0.000487525 0.000349586 -0.000157729 11 1 0.000133240 0.000050347 0.000065783 12 1 -0.000269169 0.000248722 0.000077951 13 6 -0.000667158 0.000049764 0.000449351 14 1 0.000046350 0.000200130 0.000250312 15 1 -0.000428084 0.000024578 -0.000113732 16 1 0.000204245 -0.000344932 0.000298233 17 6 -0.000233295 -0.000388653 -0.000344708 18 1 -0.000005090 -0.000097469 0.000023279 19 1 0.000107048 -0.000005545 -0.000057608 20 1 0.000126326 -0.000167056 -0.000026518 21 6 -0.000200230 0.000475237 -0.000302154 22 1 0.000108384 0.000097407 -0.000063736 23 1 0.000021454 0.000151650 -0.000072757 24 1 -0.000041164 0.000058149 0.000084879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388185 RMS 0.000343114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001201307 RMS 0.000301896 Search for a local minimum. Step number 43 out of a maximum of 119 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 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 DE= -3.21D-04 DEPred=-5.02D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 8.4090D-02 1.7326D+00 Trust test= 6.40D-01 RLast= 5.78D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 0 Eigenvalues --- 0.00004 0.00029 0.00270 0.00392 0.00441 Eigenvalues --- 0.00495 0.00542 0.00926 0.01025 0.01493 Eigenvalues --- 0.01963 0.02729 0.04209 0.05522 0.05620 Eigenvalues --- 0.05668 0.05704 0.05715 0.05833 0.06425 Eigenvalues --- 0.06689 0.07607 0.07666 0.07785 0.07992 Eigenvalues --- 0.12676 0.13449 0.15306 0.15580 0.15830 Eigenvalues --- 0.15991 0.16000 0.16001 0.16003 0.16029 Eigenvalues --- 0.16052 0.16093 0.16153 0.16261 0.16455 Eigenvalues --- 0.16845 0.17884 0.19321 0.21226 0.29126 Eigenvalues --- 0.29733 0.32073 0.33216 0.34319 0.34435 Eigenvalues --- 0.34509 0.34563 0.34600 0.34630 0.34704 Eigenvalues --- 0.34743 0.34794 0.34816 0.34863 0.35074 Eigenvalues --- 0.35220 0.36505 0.38210 0.40593 0.42559 Eigenvalues --- 0.52796 Eigenvalue 1 is 3.74D-05 Eigenvector: D31 A42 D41 D40 D39 1 -0.41438 0.38378 -0.37409 -0.36439 -0.36239 A8 R6 A9 D2 D1 1 -0.27939 0.21155 0.15479 0.12817 0.12174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-5.43948835D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21387 0.05498 0.20719 0.52397 Iteration 1 RMS(Cart)= 0.05404312 RMS(Int)= 0.00137808 Iteration 2 RMS(Cart)= 0.00230469 RMS(Int)= 0.00019561 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00019560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68914 0.00065 0.00101 -0.00119 -0.00019 2.68895 R2 2.87075 0.00041 0.00179 -0.00138 0.00040 2.87116 R3 2.88720 -0.00077 0.00063 -0.00010 0.00054 2.88774 R4 2.88619 -0.00086 0.00019 -0.00005 0.00014 2.88633 R5 1.82843 -0.00053 0.00034 -0.00162 -0.00129 1.82714 R6 3.62655 -0.00042 -0.02886 0.00773 -0.02113 3.60542 R7 2.66514 -0.00024 0.00016 -0.00020 -0.00005 2.66509 R8 2.66123 -0.00033 -0.00009 -0.00031 -0.00040 2.66083 R9 2.05464 0.00042 0.00118 0.00036 0.00154 2.05618 R10 2.06839 -0.00028 -0.00068 -0.00033 -0.00101 2.06738 R11 2.06767 0.00005 0.00005 -0.00072 -0.00067 2.06701 R12 2.06889 -0.00036 -0.00119 -0.00040 -0.00159 2.06730 R13 2.05474 -0.00009 -0.00069 0.00028 -0.00041 2.05433 R14 2.06866 -0.00022 -0.00100 -0.00082 -0.00182 2.06685 R15 2.06000 -0.00032 -0.00074 -0.00038 -0.00112 2.05888 R16 2.05978 0.00022 0.00005 -0.00022 -0.00016 2.05962 R17 2.06059 -0.00046 -0.00115 -0.00023 -0.00138 2.05921 R18 2.06142 0.00002 0.00015 -0.00012 0.00003 2.06146 R19 2.06333 0.00008 0.00000 -0.00065 -0.00064 2.06268 R20 2.06074 -0.00014 0.00008 -0.00013 -0.00004 2.06070 R21 2.05972 -0.00006 -0.00001 0.00000 -0.00001 2.05971 R22 2.06379 -0.00003 0.00009 -0.00070 -0.00061 2.06318 R23 2.06104 0.00009 0.00043 -0.00027 0.00016 2.06121 A1 1.84234 0.00065 0.00359 0.00101 0.00461 1.84696 A2 1.91291 -0.00027 0.00127 0.00091 0.00218 1.91509 A3 1.91368 -0.00019 -0.00127 0.00044 -0.00083 1.91285 A4 1.93337 -0.00011 -0.00170 -0.00087 -0.00257 1.93080 A5 1.93411 -0.00019 -0.00047 -0.00065 -0.00113 1.93297 A6 1.92567 0.00013 -0.00123 -0.00073 -0.00195 1.92371 A7 1.88065 -0.00013 0.00345 0.00451 0.00794 1.88860 A8 1.85385 -0.00052 -0.01571 0.02623 0.01049 1.86434 A9 2.27796 -0.00006 -0.00419 0.03145 0.02682 2.30478 A10 1.96291 0.00064 0.00175 -0.00006 0.00111 1.96402 A11 1.87366 -0.00001 -0.00128 0.00167 0.00040 1.87406 A12 1.93584 -0.00054 -0.00260 -0.00024 -0.00284 1.93300 A13 1.93498 -0.00014 -0.00111 -0.00014 -0.00125 1.93373 A14 1.91319 0.00016 0.00095 -0.00024 0.00071 1.91389 A15 1.90475 0.00024 0.00279 -0.00027 0.00253 1.90727 A16 1.90108 0.00029 0.00131 -0.00076 0.00055 1.90163 A17 1.93716 -0.00074 -0.00385 -0.00045 -0.00430 1.93286 A18 1.87705 0.00036 0.00007 0.00123 0.00130 1.87836 A19 1.93719 -0.00033 -0.00192 -0.00024 -0.00216 1.93503 A20 1.90761 0.00017 0.00169 0.00005 0.00175 1.90936 A21 1.89838 0.00041 0.00161 -0.00039 0.00122 1.89960 A22 1.90606 0.00015 0.00250 -0.00018 0.00232 1.90838 A23 1.91892 -0.00007 -0.00063 0.00003 -0.00061 1.91832 A24 1.92994 0.00063 0.00240 0.00049 0.00289 1.93283 A25 1.92087 -0.00039 -0.00141 -0.00014 -0.00155 1.91933 A26 1.90173 -0.00023 -0.00067 -0.00006 -0.00073 1.90100 A27 1.89170 0.00014 0.00012 -0.00009 0.00002 1.89173 A28 1.90006 -0.00009 0.00015 -0.00023 -0.00008 1.89998 A29 1.94029 -0.00005 -0.00071 -0.00014 -0.00085 1.93943 A30 1.92040 -0.00006 -0.00033 -0.00149 -0.00181 1.91858 A31 1.91720 -0.00008 -0.00023 0.00006 -0.00017 1.91703 A32 1.89007 0.00006 -0.00035 0.00076 0.00042 1.89048 A33 1.89617 0.00013 0.00077 0.00039 0.00116 1.89733 A34 1.89894 0.00000 0.00089 0.00047 0.00135 1.90029 A35 1.91919 -0.00008 -0.00006 -0.00020 -0.00026 1.91893 A36 1.92146 -0.00024 -0.00248 -0.00146 -0.00394 1.91752 A37 1.93891 0.00001 0.00037 -0.00008 0.00029 1.93920 A38 1.89658 0.00010 0.00002 0.00047 0.00050 1.89708 A39 1.89790 0.00011 0.00114 0.00033 0.00148 1.89938 A40 1.88894 0.00010 0.00104 0.00098 0.00202 1.89096 A41 2.98553 -0.00120 -0.03387 -0.01374 -0.04726 2.93827 A42 3.28662 -0.00016 -0.00060 -0.02202 -0.02234 3.26427 D1 -3.08211 -0.00011 -0.00963 0.00230 -0.00731 -3.08942 D2 1.11822 -0.00020 -0.01032 0.00228 -0.00803 1.11019 D3 -0.99798 -0.00007 -0.00881 0.00233 -0.00647 -1.00445 D4 1.04416 -0.00004 -0.00332 0.00174 -0.00158 1.04258 D5 -3.13831 0.00003 -0.00303 0.00199 -0.00103 -3.13933 D6 -1.03841 0.00006 -0.00220 0.00192 -0.00027 -1.03868 D7 3.11341 -0.00004 -0.00060 0.00296 0.00236 3.11577 D8 -1.06905 0.00003 -0.00030 0.00322 0.00291 -1.06614 D9 1.03084 0.00007 0.00052 0.00315 0.00366 1.03451 D10 -1.02640 -0.00009 -0.00367 0.00097 -0.00270 -1.02910 D11 1.07432 -0.00001 -0.00337 0.00122 -0.00215 1.07217 D12 -3.10897 0.00002 -0.00255 0.00115 -0.00139 -3.11036 D13 3.10180 0.00033 -0.00980 0.00820 -0.00159 3.10021 D14 -1.08762 0.00033 -0.01090 0.00809 -0.00281 -1.09043 D15 1.00251 0.00024 -0.01016 0.00777 -0.00238 1.00012 D16 1.07584 -0.00024 -0.01395 0.00693 -0.00701 1.06883 D17 -3.11358 -0.00023 -0.01505 0.00682 -0.00823 -3.12181 D18 -1.02345 -0.00032 -0.01430 0.00650 -0.00780 -1.03125 D19 -1.07242 -0.00001 -0.01133 0.00887 -0.00246 -1.07488 D20 1.02134 0.00000 -0.01244 0.00876 -0.00368 1.01766 D21 3.11147 -0.00009 -0.01169 0.00844 -0.00325 3.10822 D22 -1.01331 -0.00024 0.00408 0.00158 0.00565 -1.00766 D23 1.07582 -0.00031 0.00253 0.00112 0.00365 1.07946 D24 -3.11520 -0.00034 0.00245 0.00134 0.00378 -3.11142 D25 1.01354 0.00032 0.00743 0.00269 0.01012 1.02366 D26 3.10267 0.00025 0.00588 0.00223 0.00811 3.11078 D27 -1.08835 0.00023 0.00579 0.00246 0.00825 -1.08010 D28 -3.12182 0.00013 0.00410 0.00062 0.00473 -3.11709 D29 -1.03269 0.00006 0.00255 0.00017 0.00272 -1.02997 D30 1.05948 0.00004 0.00246 0.00039 0.00286 1.06234 D31 -1.94037 0.00055 0.02220 0.04295 0.06629 -1.87409 D32 1.87936 -0.00011 0.04321 -0.06193 -0.01976 1.85960 D33 0.51377 0.00010 0.02507 -0.07828 -0.05334 0.46043 D34 2.60352 -0.00003 0.02394 -0.07768 -0.05387 2.54966 D35 -1.56525 -0.00012 0.02310 -0.07890 -0.05593 -1.62118 D36 3.10522 0.00013 0.00168 0.00636 0.00817 3.11339 D37 -1.08820 0.00000 0.00056 0.00696 0.00764 -1.08056 D38 1.02621 -0.00008 -0.00029 0.00574 0.00558 1.03179 D39 -2.79132 -0.00011 -0.02202 0.08398 0.06156 -2.72977 D40 -0.70549 -0.00011 -0.02213 0.08453 0.06200 -0.64349 D41 1.37848 0.00010 -0.02016 0.08494 0.06437 1.44285 D42 1.07154 -0.00007 0.01029 -0.02046 -0.00976 1.06179 D43 -3.12580 -0.00007 0.01018 -0.01990 -0.00932 -3.13512 D44 -1.04184 0.00014 0.01214 -0.01949 -0.00694 -1.04878 Item Value Threshold Converged? Maximum Force 0.001201 0.000002 NO RMS Force 0.000302 0.000001 NO Maximum Displacement 0.208636 0.000006 NO RMS Displacement 0.054838 0.000004 NO Predicted change in Energy=-8.791341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560394 -0.002997 -0.038176 2 8 0 -0.691661 -0.020538 -1.164998 3 1 0 0.206134 -0.195548 -0.851633 4 8 0 1.923648 -0.150468 -0.022041 5 6 0 2.448831 1.139962 -0.240988 6 1 0 1.606123 1.817035 -0.364872 7 1 0 3.056587 1.460704 0.610257 8 1 0 3.064459 1.160445 -1.144873 9 6 0 2.929542 -1.125814 0.117528 10 1 0 3.571385 -0.900662 0.974329 11 1 0 2.439782 -2.083475 0.275069 12 1 0 3.548189 -1.179100 -0.782847 13 6 0 -2.958905 0.199464 -0.596390 14 1 0 -3.208718 -0.614807 -1.275799 15 1 0 -3.694859 0.227752 0.207014 16 1 0 -3.006314 1.136438 -1.150693 17 6 0 -1.178863 1.149959 0.889348 18 1 0 -1.857558 1.210212 1.741259 19 1 0 -0.165575 1.003313 1.267723 20 1 0 -1.218522 2.092956 0.343159 21 6 0 -1.461893 -1.333500 0.705426 22 1 0 -1.710798 -2.154516 0.033136 23 1 0 -0.444176 -1.478560 1.073133 24 1 0 -2.141739 -1.358255 1.558022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422931 0.000000 3 H 1.954330 0.966882 0.000000 4 O 3.487199 2.857109 1.907907 0.000000 5 C 4.173892 3.473218 2.680703 1.410307 0.000000 6 H 3.666890 3.049048 2.499480 2.022233 1.088086 7 H 4.886655 4.403972 3.606297 2.068630 1.094011 8 H 4.895675 3.937456 3.177220 2.068984 1.093812 9 C 4.630819 3.997451 3.036712 1.408049 2.343792 10 H 5.307177 4.850248 3.893102 2.066539 2.627027 11 H 4.519726 4.016894 3.134153 2.022668 3.264498 12 H 5.294844 4.411874 3.484457 2.067860 2.623023 13 C 1.519351 2.347789 3.199790 4.928656 5.500405 14 H 2.150114 2.588630 3.466541 5.303649 6.013144 15 H 2.160857 3.311082 4.064192 5.635879 6.227179 16 H 2.150974 2.587743 3.490478 5.218669 5.530477 17 C 1.528128 2.414077 2.599927 3.485300 3.799727 18 H 2.174068 3.364579 3.599732 4.388416 4.741226 19 H 2.159526 2.691314 2.463149 2.712850 3.021589 20 H 2.157618 2.649336 2.948631 3.878087 3.833915 21 C 1.527379 2.411558 2.549840 3.659325 4.723080 22 H 2.157949 2.651043 2.880104 4.150716 5.313308 23 H 2.158295 2.682593 2.402863 2.927426 4.117410 24 H 2.173139 3.362595 3.559611 4.525783 5.527283 6 7 8 9 10 6 H 0.000000 7 H 1.783730 0.000000 8 H 1.779397 1.780645 0.000000 9 C 3.262592 2.636095 2.615117 0.000000 10 H 3.611315 2.444098 2.999359 1.093968 0.000000 11 H 4.039616 3.613033 3.595757 1.087105 1.780039 12 H 3.594878 3.025058 2.416305 1.093727 1.779252 13 C 4.848672 6.263615 6.124151 6.077816 6.806036 14 H 5.470497 6.864328 6.520844 6.315118 7.149447 15 H 5.563568 6.874940 6.955996 6.761866 7.393267 16 H 4.728139 6.321776 6.070822 6.477696 7.206360 17 C 3.126374 4.255995 4.705735 4.759605 5.174663 18 H 4.098916 5.048835 5.706004 5.568648 5.875150 19 H 2.542917 3.320211 4.034654 3.928852 4.204293 20 H 2.925075 4.329854 4.629011 5.255266 5.683602 21 C 4.525941 5.313501 5.489192 4.435477 5.059007 22 H 5.189759 6.010894 5.931252 4.753746 5.509941 23 H 4.139147 4.594439 4.918782 3.524143 4.058135 24 H 5.275079 5.988938 6.383884 5.277019 5.761065 11 12 13 14 15 11 H 0.000000 12 H 1.779226 0.000000 13 C 5.925967 6.654132 0.000000 14 H 6.038852 6.798324 1.089513 0.000000 15 H 6.555930 7.444515 1.089902 1.773407 0.000000 16 H 6.485414 6.961216 1.089687 1.767336 1.772900 17 C 4.891527 5.528633 2.505874 3.452907 2.765191 18 H 5.609387 6.426665 2.774740 3.776105 2.587434 19 H 4.159509 4.770724 3.453083 4.283519 3.765958 20 H 5.552514 5.890312 2.738065 3.730132 3.103187 21 C 3.996341 5.228740 2.507140 2.737366 2.769848 22 H 4.158232 5.410564 2.737755 2.515508 3.105146 23 H 3.052875 4.412858 3.453540 3.729107 3.772082 24 H 4.812717 6.155245 2.781320 3.117964 2.598619 16 17 18 19 20 16 H 0.000000 17 C 2.738891 0.000000 18 H 3.112631 1.090876 0.000000 19 H 3.733129 1.091525 1.769138 0.000000 20 H 2.518476 1.090476 1.772650 1.775060 0.000000 21 C 3.454129 2.506293 2.774882 2.730808 3.454138 22 H 3.729637 3.454795 3.776323 3.726098 4.287129 23 H 4.283476 2.735444 3.110230 2.505030 3.726688 24 H 3.782607 2.768644 2.590628 3.092976 3.773470 21 22 23 24 21 C 0.000000 22 H 1.089952 0.000000 23 H 1.091787 1.772806 0.000000 24 H 1.090743 1.773420 1.769550 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548550 -0.030168 -0.006640 2 8 0 -0.684725 0.134396 -1.125324 3 1 0 0.219018 -0.057087 -0.839938 4 8 0 1.938293 -0.079512 -0.013077 5 6 0 2.426115 1.243226 -0.049954 6 1 0 1.564214 1.906771 -0.077635 7 1 0 3.028450 1.459136 0.837422 8 1 0 3.036871 1.407128 -0.942444 9 6 0 2.971745 -1.035848 -0.011602 10 1 0 3.610858 -0.914361 0.867910 11 1 0 2.509731 -2.019633 0.010921 12 1 0 3.587602 -0.945366 -0.910920 13 6 0 -2.954674 0.208451 -0.530381 14 1 0 -3.184607 -0.509782 -1.316709 15 1 0 -3.687524 0.103431 0.269486 16 1 0 -3.030809 1.211892 -0.948385 17 6 0 -1.195334 0.992405 1.072599 18 1 0 -1.871626 0.913879 1.924932 19 1 0 -0.176648 0.823200 1.426259 20 1 0 -1.263854 2.000896 0.663466 21 6 0 -1.409466 -1.448098 0.543830 22 1 0 -1.638270 -2.173975 -0.236392 23 1 0 -0.386445 -1.614118 0.887146 24 1 0 -2.084523 -1.610892 1.384970 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2211239 0.8798117 0.8175725 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8971174007 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003737 -0.002598 -0.000694 Ang= 0.53 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679179668 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0055 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 0.000050108 -0.000061261 0.000859355 2 8 -0.000246951 0.000305099 -0.000469157 3 1 0.000102146 -0.000179500 0.000309048 4 8 0.000406877 0.000202617 0.000172098 5 6 -0.000421414 0.000101452 -0.000159275 6 1 0.000129680 -0.000135697 0.000057526 7 1 -0.000063796 0.000038149 0.000164697 8 1 0.000148911 0.000007180 -0.000197367 9 6 -0.000349839 -0.000135149 0.000048732 10 1 0.000053931 0.000012286 0.000202562 11 1 0.000057581 -0.000017214 0.000037393 12 1 0.000171296 -0.000075146 -0.000318072 13 6 0.000004409 -0.000069517 -0.000094466 14 1 -0.000098711 -0.000079384 -0.000072943 15 1 -0.000142007 0.000002426 0.000102430 16 1 0.000034494 0.000080699 -0.000026290 17 6 -0.000114775 -0.000642229 -0.000535195 18 1 0.000004749 -0.000010997 -0.000042021 19 1 0.000069709 0.000145253 0.000176669 20 1 0.000090025 -0.000052893 0.000024853 21 6 -0.000022983 0.000656352 -0.000444146 22 1 0.000017203 0.000082709 0.000005561 23 1 0.000059254 -0.000162891 0.000155714 24 1 0.000060100 -0.000012344 0.000042296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859355 RMS 0.000227294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000631784 RMS 0.000139353 Search for a local minimum. Step number 44 out of a maximum of 119 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 15 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 DE= -5.62D-05 DEPred=-8.79D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.4142D-01 5.2655D-01 Trust test= 6.40D-01 RLast= 1.76D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 0 Eigenvalues --- 0.00003 0.00076 0.00339 0.00406 0.00460 Eigenvalues --- 0.00491 0.00535 0.00930 0.01053 0.01510 Eigenvalues --- 0.02204 0.02807 0.04024 0.05600 0.05643 Eigenvalues --- 0.05680 0.05701 0.05739 0.05835 0.06529 Eigenvalues --- 0.07187 0.07632 0.07697 0.07977 0.08012 Eigenvalues --- 0.12573 0.13532 0.15501 0.15730 0.15906 Eigenvalues --- 0.15987 0.16000 0.16000 0.16005 0.16023 Eigenvalues --- 0.16087 0.16114 0.16178 0.16261 0.16479 Eigenvalues --- 0.17137 0.17865 0.18802 0.21534 0.29734 Eigenvalues --- 0.30219 0.32110 0.33654 0.34431 0.34444 Eigenvalues --- 0.34572 0.34595 0.34615 0.34647 0.34724 Eigenvalues --- 0.34751 0.34810 0.34839 0.35027 0.35090 Eigenvalues --- 0.35710 0.36500 0.38479 0.40534 0.42102 Eigenvalues --- 0.52977 Eigenvalue 1 is 3.44D-05 Eigenvector: D32 D33 D35 D34 A9 1 0.42025 0.38029 0.37794 0.36807 -0.28463 D40 D41 D39 D42 A42 1 -0.18925 -0.18824 -0.18274 0.15284 -0.15080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.83445095D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67202 0.17401 0.06916 0.29115 -0.20635 Iteration 1 RMS(Cart)= 0.05097992 RMS(Int)= 0.00077736 Iteration 2 RMS(Cart)= 0.00129839 RMS(Int)= 0.00015099 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00015098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68895 0.00010 0.00000 0.00213 0.00212 2.69107 R2 2.87116 0.00021 -0.00042 0.00069 0.00027 2.87143 R3 2.88774 -0.00063 -0.00005 -0.00195 -0.00200 2.88574 R4 2.88633 -0.00060 -0.00008 -0.00222 -0.00231 2.88402 R5 1.82714 0.00035 -0.00054 0.00091 0.00036 1.82750 R6 3.60542 0.00012 0.01447 0.00132 0.01580 3.62122 R7 2.66509 -0.00004 0.00046 0.00043 0.00089 2.66599 R8 2.66083 0.00010 0.00011 -0.00043 -0.00032 2.66050 R9 2.05618 -0.00019 -0.00015 -0.00008 -0.00024 2.05595 R10 2.06738 0.00010 0.00013 0.00014 0.00027 2.06765 R11 2.06701 0.00025 -0.00006 0.00070 0.00064 2.06764 R12 2.06730 0.00019 0.00031 -0.00002 0.00029 2.06759 R13 2.05433 -0.00001 0.00008 -0.00008 0.00000 2.05433 R14 2.06685 0.00036 0.00028 0.00036 0.00064 2.06748 R15 2.05888 0.00013 0.00022 -0.00029 -0.00007 2.05881 R16 2.05962 0.00017 -0.00006 0.00042 0.00036 2.05997 R17 2.05921 0.00008 0.00039 -0.00057 -0.00017 2.05904 R18 2.06146 -0.00004 0.00007 0.00010 0.00016 2.06162 R19 2.06268 0.00011 -0.00004 0.00039 0.00035 2.06303 R20 2.06070 -0.00006 0.00006 -0.00003 0.00003 2.06073 R21 2.05971 -0.00007 -0.00007 0.00003 -0.00005 2.05966 R22 2.06318 0.00013 0.00001 0.00047 0.00048 2.06366 R23 2.06121 0.00000 -0.00006 0.00028 0.00022 2.06143 A1 1.84696 -0.00002 -0.00192 0.00201 0.00009 1.84704 A2 1.91509 -0.00004 -0.00045 -0.00058 -0.00104 1.91405 A3 1.91285 0.00003 0.00020 -0.00145 -0.00125 1.91160 A4 1.93080 0.00006 0.00047 0.00035 0.00082 1.93162 A5 1.93297 -0.00001 0.00049 0.00026 0.00075 1.93372 A6 1.92371 -0.00003 0.00108 -0.00052 0.00056 1.92427 A7 1.88860 -0.00026 -0.00079 0.00006 -0.00075 1.88785 A8 1.86434 -0.00029 -0.02811 -0.00662 -0.03508 1.82926 A9 2.30478 -0.00006 0.02610 0.01918 0.04575 2.35053 A10 1.96402 0.00038 -0.00089 0.00012 -0.00113 1.96290 A11 1.87406 -0.00006 -0.00013 0.00108 0.00095 1.87501 A12 1.93300 -0.00009 0.00107 -0.00170 -0.00062 1.93238 A13 1.93373 0.00006 0.00003 -0.00034 -0.00032 1.93341 A14 1.91389 -0.00002 -0.00017 0.00011 -0.00007 1.91383 A15 1.90727 0.00003 -0.00086 0.00064 -0.00022 1.90705 A16 1.90163 0.00007 0.00003 0.00025 0.00028 1.90191 A17 1.93286 -0.00004 0.00130 -0.00115 0.00015 1.93301 A18 1.87836 0.00007 0.00032 0.00112 0.00144 1.87980 A19 1.93503 0.00003 0.00039 -0.00030 0.00009 1.93511 A20 1.90936 -0.00006 -0.00102 -0.00005 -0.00107 1.90828 A21 1.89960 0.00005 -0.00040 0.00031 -0.00009 1.89951 A22 1.90838 -0.00005 -0.00062 0.00009 -0.00053 1.90784 A23 1.91832 0.00010 0.00019 0.00005 0.00023 1.91855 A24 1.93283 0.00004 -0.00082 0.00108 0.00026 1.93309 A25 1.91933 -0.00008 0.00060 -0.00107 -0.00047 1.91886 A26 1.90100 -0.00006 0.00018 -0.00026 -0.00008 1.90092 A27 1.89173 0.00000 -0.00002 0.00041 0.00039 1.89211 A28 1.89998 0.00001 -0.00011 -0.00022 -0.00033 1.89965 A29 1.93943 -0.00009 0.00055 -0.00057 -0.00002 1.93941 A30 1.91858 0.00031 0.00042 0.00121 0.00163 1.92021 A31 1.91703 -0.00001 -0.00001 0.00016 0.00016 1.91719 A32 1.89048 -0.00011 -0.00023 0.00013 -0.00010 1.89038 A33 1.89733 0.00003 -0.00063 0.00002 -0.00061 1.89672 A34 1.90029 -0.00013 -0.00014 -0.00098 -0.00111 1.89918 A35 1.91893 -0.00011 0.00033 -0.00022 0.00012 1.91905 A36 1.91752 0.00028 0.00089 0.00047 0.00136 1.91889 A37 1.93920 0.00002 0.00005 0.00040 0.00045 1.93965 A38 1.89708 -0.00006 -0.00030 -0.00061 -0.00091 1.89617 A39 1.89938 0.00003 -0.00053 0.00053 0.00001 1.89939 A40 1.89096 -0.00015 -0.00049 -0.00060 -0.00109 1.88988 A41 2.93827 0.00001 -0.00630 -0.00567 -0.01180 2.92647 A42 3.26427 0.00033 0.03156 0.00853 0.04023 3.30450 D1 -3.08942 -0.00001 0.00709 0.00962 0.01671 -3.07271 D2 1.11019 -0.00006 0.00786 0.00837 0.01623 1.12642 D3 -1.00445 -0.00001 0.00668 0.01030 0.01699 -0.98746 D4 1.04258 0.00001 0.00059 0.00088 0.00148 1.04406 D5 -3.13933 0.00003 0.00041 0.00128 0.00170 -3.13764 D6 -1.03868 0.00001 0.00014 0.00101 0.00115 -1.03754 D7 3.11577 -0.00001 -0.00082 0.00155 0.00073 3.11650 D8 -1.06614 0.00001 -0.00100 0.00195 0.00095 -1.06519 D9 1.03451 -0.00001 -0.00128 0.00168 0.00040 1.03490 D10 -1.02910 -0.00001 0.00122 0.00130 0.00253 -1.02657 D11 1.07217 0.00001 0.00104 0.00170 0.00275 1.07492 D12 -3.11036 -0.00002 0.00076 0.00143 0.00219 -3.10817 D13 3.10021 -0.00004 -0.00052 0.00448 0.00395 3.10416 D14 -1.09043 -0.00003 -0.00018 0.00506 0.00489 -1.08554 D15 1.00012 -0.00001 -0.00009 0.00472 0.00463 1.00476 D16 1.06883 -0.00004 0.00181 0.00217 0.00398 1.07281 D17 -3.12181 -0.00003 0.00216 0.00276 0.00492 -3.11689 D18 -1.03125 -0.00001 0.00225 0.00241 0.00466 -1.02659 D19 -1.07488 -0.00005 0.00012 0.00197 0.00209 -1.07279 D20 1.01766 -0.00004 0.00047 0.00255 0.00302 1.02068 D21 3.10822 -0.00002 0.00056 0.00221 0.00277 3.11098 D22 -1.00766 -0.00003 -0.00203 -0.00206 -0.00409 -1.01175 D23 1.07946 -0.00001 -0.00164 -0.00265 -0.00429 1.07517 D24 -3.11142 0.00000 -0.00163 -0.00284 -0.00447 -3.11589 D25 1.02366 -0.00004 -0.00397 -0.00033 -0.00430 1.01936 D26 3.11078 -0.00002 -0.00357 -0.00093 -0.00450 3.10628 D27 -1.08010 -0.00001 -0.00357 -0.00111 -0.00468 -1.08478 D28 -3.11709 0.00001 -0.00228 -0.00007 -0.00236 -3.11945 D29 -1.02997 0.00004 -0.00189 -0.00067 -0.00256 -1.03253 D30 1.06234 0.00004 -0.00188 -0.00085 -0.00274 1.05960 D31 -1.87409 -0.00003 -0.01137 -0.01738 -0.02822 -1.90230 D32 1.85960 -0.00009 0.00926 -0.04149 -0.03272 1.82688 D33 0.46043 0.00001 -0.00644 -0.02331 -0.02929 0.43114 D34 2.54966 -0.00010 -0.00611 -0.02349 -0.02914 2.52051 D35 -1.62118 -0.00003 -0.00533 -0.02454 -0.02941 -1.65059 D36 3.11339 0.00001 -0.00122 0.00156 -0.00012 3.11328 D37 -1.08056 -0.00009 -0.00089 0.00137 0.00003 -1.08054 D38 1.03179 -0.00002 -0.00011 0.00032 -0.00025 1.03154 D39 -2.72977 0.00002 -0.01802 0.00747 -0.01039 -2.74016 D40 -0.64349 -0.00004 -0.01832 0.00743 -0.01072 -0.65421 D41 1.44285 -0.00003 -0.01865 0.00805 -0.01043 1.43242 D42 1.06179 0.00004 0.00039 -0.01342 -0.01320 1.04859 D43 -3.13512 -0.00002 0.00009 -0.01346 -0.01353 3.13453 D44 -1.04878 -0.00002 -0.00024 -0.01283 -0.01324 -1.06202 Item Value Threshold Converged? Maximum Force 0.000632 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.167186 0.000006 NO RMS Displacement 0.051400 0.000004 NO Predicted change in Energy=-1.840264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563047 -0.000753 -0.034194 2 8 0 -0.689563 -0.006743 -1.158879 3 1 0 0.201507 -0.217085 -0.847462 4 8 0 1.932286 -0.170052 -0.026326 5 6 0 2.421826 1.126339 -0.290940 6 1 0 1.561675 1.773689 -0.448220 7 1 0 3.011943 1.496901 0.552635 8 1 0 3.045394 1.129717 -1.190003 9 6 0 2.965785 -1.107946 0.159032 10 1 0 3.600734 -0.823376 1.003400 11 1 0 2.505283 -2.071228 0.363540 12 1 0 3.586245 -1.186816 -0.738624 13 6 0 -2.956353 0.234850 -0.592808 14 1 0 -3.216494 -0.561213 -1.289638 15 1 0 -3.694994 0.258387 0.208537 16 1 0 -2.986832 1.183762 -1.127462 17 6 0 -1.166652 1.125017 0.918411 18 1 0 -1.844828 1.175173 1.771500 19 1 0 -0.155135 0.958254 1.293711 20 1 0 -1.194074 2.080696 0.393912 21 6 0 -1.485847 -1.347897 0.678830 22 1 0 -1.747898 -2.149636 -0.011447 23 1 0 -0.470684 -1.518861 1.043205 24 1 0 -2.165571 -1.381177 1.531382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424053 0.000000 3 H 1.954957 0.967072 0.000000 4 O 3.499440 2.860671 1.916266 0.000000 5 C 4.149153 3.423147 2.654115 1.410780 0.000000 6 H 3.617175 2.956864 2.443897 2.023234 1.087961 7 H 4.849523 4.346421 3.577230 2.068717 1.094154 8 H 4.883808 3.904152 3.165265 2.069433 1.094149 9 C 4.666212 4.038700 3.073743 1.407878 2.343159 10 H 5.330849 4.873293 3.917656 2.066612 2.620406 11 H 4.582180 4.097182 3.195584 2.023559 3.264927 12 H 5.330870 4.455527 3.522595 2.068032 2.628113 13 C 1.519493 2.348860 3.200184 4.937980 5.459917 14 H 2.150381 2.590351 3.463621 5.315910 5.969580 15 H 2.161312 3.312512 4.064964 5.648451 6.198251 16 H 2.150692 2.587612 3.493749 5.219487 5.473267 17 C 1.527070 2.413219 2.606032 3.489004 3.786781 18 H 2.173185 3.364325 3.603447 4.394132 4.739239 19 H 2.159918 2.689244 2.468449 2.715308 3.029868 20 H 2.156814 2.650112 2.961158 3.875125 3.801915 21 C 1.526158 2.410381 2.540761 3.683503 4.725697 22 H 2.156939 2.651163 2.869469 4.178843 5.310060 23 H 2.158402 2.680221 2.391879 2.955917 4.140488 24 H 2.172472 3.362317 3.552051 4.548154 5.536489 6 7 8 9 10 6 H 0.000000 7 H 1.783704 0.000000 8 H 1.779427 1.781216 0.000000 9 C 3.262529 2.634821 2.614071 0.000000 10 H 3.606897 2.435888 2.988978 1.094120 0.000000 11 H 4.041378 3.608879 3.598786 1.087105 1.779486 12 H 3.598306 3.033070 2.421278 1.094065 1.779591 13 C 4.775093 6.206881 6.097409 6.118830 6.831041 14 H 5.384297 6.813460 6.486941 6.373236 7.197316 15 H 5.509995 6.829007 6.938873 6.799654 7.418199 16 H 4.636627 6.237475 6.032792 6.506969 7.208690 17 C 3.119652 4.211027 4.710282 4.758131 5.150867 18 H 4.109701 5.017705 5.717240 5.563693 5.851352 19 H 2.578119 3.296925 4.054826 3.911114 4.167138 20 H 2.897860 4.249305 4.624525 5.246621 5.638731 21 C 4.505767 5.323431 5.492108 4.488295 5.123844 22 H 5.151362 6.022584 5.926111 4.830423 5.603281 23 H 4.146772 4.632944 4.936090 3.572104 4.130584 24 H 5.269191 6.003993 6.392548 5.318722 5.817231 11 12 13 14 15 11 H 0.000000 12 H 1.779164 0.000000 13 C 6.005170 6.696864 0.000000 14 H 6.144256 6.853631 1.089477 0.000000 15 H 6.625298 7.483460 1.090091 1.773480 0.000000 16 H 6.556019 6.998299 1.089596 1.767479 1.772768 17 C 4.899691 5.538986 2.505835 3.452637 2.765408 18 H 5.607579 6.432439 2.776625 3.777177 2.589684 19 H 4.137729 4.767561 3.453852 4.284203 3.768027 20 H 5.560992 5.900061 2.736127 3.728834 3.099964 21 C 4.068383 5.268894 2.506898 2.736581 2.771580 22 H 4.270400 5.468902 2.735711 2.512694 3.104537 23 H 3.102166 4.443404 3.454069 3.728099 3.775111 24 H 4.863836 6.186606 2.783714 3.120086 2.603311 16 17 18 19 20 16 H 0.000000 17 C 2.738996 0.000000 18 H 3.115802 1.090963 0.000000 19 H 3.732485 1.091709 1.769294 0.000000 20 H 2.516555 1.090491 1.772343 1.774516 0.000000 21 C 3.453251 2.504913 2.772847 2.732619 3.452760 22 H 3.727196 3.453380 3.773944 3.728179 4.285644 23 H 4.283337 2.736794 3.110709 2.509667 3.728496 24 H 3.784553 2.766692 2.587559 3.093749 3.771234 21 22 23 24 21 C 0.000000 22 H 1.089926 0.000000 23 H 1.092042 1.772412 0.000000 24 H 1.090861 1.773500 1.769157 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.552062 -0.033501 -0.005033 2 8 0 -0.683562 0.185045 -1.112224 3 1 0 0.215020 -0.047963 -0.841137 4 8 0 1.946881 -0.090002 -0.022013 5 6 0 2.394033 1.247628 -0.055217 6 1 0 1.513173 1.884735 -0.098095 7 1 0 2.975669 1.483668 0.840974 8 1 0 3.013395 1.427985 -0.938972 9 6 0 3.010313 -1.012409 -0.002045 10 1 0 3.639483 -0.859701 0.879955 11 1 0 2.581390 -2.010798 0.030258 12 1 0 3.629179 -0.913336 -0.898798 13 6 0 -2.954462 0.251555 -0.515793 14 1 0 -3.192208 -0.418341 -1.341430 15 1 0 -3.690102 0.111093 0.276295 16 1 0 -3.017203 1.277848 -0.876352 17 6 0 -1.187490 0.920496 1.130274 18 1 0 -1.863321 0.799115 1.978047 19 1 0 -0.169632 0.723050 1.472048 20 1 0 -1.247347 1.951771 0.780900 21 6 0 -1.429271 -1.481377 0.461591 22 1 0 -1.668719 -2.158065 -0.358590 23 1 0 -0.407682 -1.680932 0.791878 24 1 0 -2.104010 -1.684823 1.294246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2334889 0.8762054 0.8152734 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.7664070103 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.018723 0.000106 -0.001280 Ang= -2.15 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679196300 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0055 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 0.000427637 -0.000096793 0.000208753 2 8 -0.000231987 0.000204617 -0.000164752 3 1 -0.000167083 -0.000123134 0.000175498 4 8 0.000314699 0.000389586 0.000161564 5 6 -0.000152501 0.000003751 -0.000195468 6 1 -0.000032343 -0.000188658 0.000081124 7 1 -0.000069643 0.000012161 0.000069193 8 1 0.000071006 0.000006662 -0.000011894 9 6 -0.000187054 -0.000224633 -0.000080960 10 1 0.000013073 0.000027307 0.000135828 11 1 -0.000064222 0.000033956 -0.000020308 12 1 0.000108943 -0.000010991 -0.000136433 13 6 0.000052497 -0.000065508 0.000054077 14 1 -0.000075654 -0.000070704 -0.000096384 15 1 -0.000018045 -0.000004341 0.000049421 16 1 0.000001679 0.000116307 -0.000081138 17 6 -0.000015719 -0.000097677 -0.000116690 18 1 0.000007822 -0.000005276 -0.000074865 19 1 -0.000029104 0.000044648 0.000051425 20 1 0.000058280 -0.000033339 0.000005168 21 6 -0.000056126 0.000070603 -0.000046908 22 1 0.000011024 0.000041445 0.000016219 23 1 -0.000017156 -0.000033571 0.000071211 24 1 0.000049977 0.000003582 -0.000053680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427637 RMS 0.000123217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000483304 RMS 0.000098818 Search for a local minimum. Step number 45 out of a maximum of 119 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 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 45 DE= -1.66D-05 DEPred=-1.84D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.3784D-01 3.2600D-01 Trust test= 9.04D-01 RLast= 1.09D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 0 -1 0 Eigenvalues --- 0.00014 0.00044 0.00250 0.00357 0.00388 Eigenvalues --- 0.00466 0.00527 0.00714 0.00875 0.01161 Eigenvalues --- 0.01985 0.02732 0.03889 0.05569 0.05603 Eigenvalues --- 0.05662 0.05678 0.05703 0.05831 0.06500 Eigenvalues --- 0.06646 0.07639 0.07698 0.07984 0.08101 Eigenvalues --- 0.10514 0.13540 0.14742 0.15602 0.15823 Eigenvalues --- 0.15949 0.15977 0.15999 0.16001 0.16010 Eigenvalues --- 0.16033 0.16088 0.16152 0.16208 0.16541 Eigenvalues --- 0.17094 0.17420 0.18696 0.19905 0.25721 Eigenvalues --- 0.29802 0.30663 0.31761 0.34012 0.34428 Eigenvalues --- 0.34463 0.34570 0.34598 0.34624 0.34666 Eigenvalues --- 0.34732 0.34751 0.34806 0.34920 0.35078 Eigenvalues --- 0.35172 0.35997 0.37055 0.40842 0.42004 Eigenvalues --- 0.50918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.12116924D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59237 0.20844 0.04617 0.04440 0.10862 Iteration 1 RMS(Cart)= 0.11281528 RMS(Int)= 0.00359778 Iteration 2 RMS(Cart)= 0.00600994 RMS(Int)= 0.00013669 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00013654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69107 -0.00026 -0.00080 -0.01902 -0.01983 2.67124 R2 2.87143 0.00006 -0.00009 -0.00824 -0.00834 2.86309 R3 2.88574 -0.00015 0.00092 -0.00263 -0.00170 2.88404 R4 2.88402 -0.00008 0.00101 -0.00187 -0.00087 2.88315 R5 1.82750 -0.00008 -0.00018 -0.00767 -0.00787 1.81963 R6 3.62122 0.00000 -0.00344 -0.00355 -0.00698 3.61424 R7 2.66599 -0.00021 -0.00017 -0.01126 -0.01143 2.65456 R8 2.66050 0.00001 0.00022 -0.00993 -0.00971 2.65079 R9 2.05595 -0.00010 0.00000 -0.00260 -0.00259 2.05336 R10 2.06765 0.00002 -0.00006 0.00088 0.00083 2.06848 R11 2.06764 0.00005 -0.00023 -0.00243 -0.00266 2.06498 R12 2.06759 0.00012 0.00002 0.00272 0.00274 2.07033 R13 2.05433 -0.00001 -0.00003 0.00311 0.00308 2.05741 R14 2.06748 0.00017 -0.00010 0.00104 0.00094 2.06842 R15 2.05881 0.00013 0.00015 0.00123 0.00138 2.06019 R16 2.05997 0.00005 -0.00014 -0.00137 -0.00151 2.05846 R17 2.05904 0.00014 0.00022 0.00284 0.00306 2.06210 R18 2.06162 -0.00006 -0.00008 -0.00291 -0.00299 2.05864 R19 2.06303 -0.00002 -0.00014 -0.00144 -0.00158 2.06145 R20 2.06073 -0.00003 0.00002 0.00005 0.00007 2.06080 R21 2.05966 -0.00004 -0.00003 -0.00043 -0.00046 2.05920 R22 2.06366 0.00001 -0.00015 -0.00030 -0.00046 2.06320 R23 2.06143 -0.00007 -0.00012 -0.00375 -0.00387 2.05756 A1 1.84704 -0.00006 -0.00062 0.00008 -0.00054 1.84650 A2 1.91405 -0.00003 0.00035 0.00186 0.00219 1.91624 A3 1.91160 0.00009 0.00054 0.00202 0.00257 1.91417 A4 1.93162 0.00003 -0.00017 -0.00032 -0.00049 1.93114 A5 1.93372 -0.00003 -0.00009 -0.00063 -0.00073 1.93299 A6 1.92427 0.00000 -0.00002 -0.00279 -0.00280 1.92147 A7 1.88785 -0.00048 -0.00033 -0.02971 -0.03006 1.85779 A8 1.82926 -0.00022 0.00087 -0.00125 0.00006 1.82932 A9 2.35053 -0.00021 -0.01034 0.00497 -0.00529 2.34525 A10 1.96290 0.00044 0.00016 0.01338 0.01363 1.97652 A11 1.87501 -0.00028 -0.00080 0.00796 0.00715 1.88216 A12 1.93238 -0.00003 0.00047 0.00412 0.00458 1.93695 A13 1.93341 0.00010 0.00015 -0.00388 -0.00372 1.92968 A14 1.91383 0.00006 0.00017 -0.00076 -0.00063 1.91320 A15 1.90705 0.00012 0.00001 -0.00332 -0.00330 1.90375 A16 1.90191 0.00003 -0.00002 -0.00406 -0.00407 1.89784 A17 1.93301 -0.00004 0.00019 0.00691 0.00710 1.94011 A18 1.87980 -0.00012 -0.00070 0.00461 0.00389 1.88369 A19 1.93511 0.00005 0.00010 -0.00223 -0.00213 1.93298 A20 1.90828 0.00004 0.00026 -0.00252 -0.00228 1.90600 A21 1.89951 0.00003 -0.00006 -0.00406 -0.00412 1.89539 A22 1.90784 0.00003 0.00021 -0.00275 -0.00254 1.90531 A23 1.91855 0.00008 -0.00006 -0.00014 -0.00019 1.91836 A24 1.93309 -0.00004 -0.00039 -0.00568 -0.00606 1.92703 A25 1.91886 -0.00001 0.00033 0.00243 0.00276 1.92162 A26 1.90092 -0.00002 0.00011 0.00286 0.00297 1.90390 A27 1.89211 -0.00003 -0.00016 -0.00006 -0.00022 1.89190 A28 1.89965 0.00002 0.00017 0.00070 0.00087 1.90052 A29 1.93941 -0.00006 0.00004 0.00033 0.00036 1.93978 A30 1.92021 0.00010 -0.00044 -0.00805 -0.00849 1.91172 A31 1.91719 0.00000 -0.00015 0.00375 0.00360 1.92079 A32 1.89038 -0.00002 -0.00002 0.00372 0.00369 1.89407 A33 1.89672 0.00002 0.00009 -0.00030 -0.00021 1.89650 A34 1.89918 -0.00005 0.00050 0.00065 0.00115 1.90033 A35 1.91905 -0.00003 0.00001 0.00299 0.00300 1.92205 A36 1.91889 0.00009 -0.00028 -0.00396 -0.00424 1.91464 A37 1.93965 -0.00002 -0.00026 -0.00091 -0.00117 1.93849 A38 1.89617 -0.00001 0.00028 0.00092 0.00120 1.89737 A39 1.89939 0.00001 -0.00008 0.00003 -0.00005 1.89934 A40 1.88988 -0.00005 0.00035 0.00097 0.00132 1.89120 A41 2.92647 -0.00011 0.00280 -0.07636 -0.07331 2.85316 A42 3.30450 0.00008 -0.00390 -0.00287 -0.00661 3.29789 D1 -3.07271 0.00001 -0.00460 0.05255 0.04796 -3.02475 D2 1.12642 0.00002 -0.00423 0.05191 0.04769 1.17412 D3 -0.98746 -0.00002 -0.00477 0.05291 0.04814 -0.93932 D4 1.04406 0.00004 -0.00067 0.00539 0.00473 1.04879 D5 -3.13764 0.00005 -0.00082 0.00523 0.00442 -3.13322 D6 -1.03754 0.00004 -0.00064 0.00404 0.00340 -1.03414 D7 3.11650 -0.00002 -0.00071 0.00748 0.00677 3.12327 D8 -1.06519 -0.00001 -0.00086 0.00732 0.00646 -1.05874 D9 1.03490 -0.00002 -0.00068 0.00613 0.00544 1.04035 D10 -1.02657 -0.00002 -0.00091 0.00328 0.00237 -1.02420 D11 1.07492 -0.00001 -0.00105 0.00311 0.00206 1.07698 D12 -3.10817 -0.00002 -0.00088 0.00192 0.00104 -3.10712 D13 3.10416 -0.00009 -0.00326 0.02343 0.02017 3.12434 D14 -1.08554 -0.00008 -0.00354 0.02301 0.01946 -1.06608 D15 1.00476 -0.00008 -0.00330 0.02113 0.01783 1.02258 D16 1.07281 -0.00001 -0.00261 0.02241 0.01981 1.09262 D17 -3.11689 0.00000 -0.00290 0.02199 0.01910 -3.09780 D18 -1.02659 0.00000 -0.00265 0.02011 0.01746 -1.00913 D19 -1.07279 0.00000 -0.00237 0.02535 0.02298 -1.04981 D20 1.02068 0.00001 -0.00266 0.02493 0.02227 1.04296 D21 3.11098 0.00002 -0.00241 0.02305 0.02063 3.13162 D22 -1.01175 0.00001 0.00122 -0.02013 -0.01891 -1.03066 D23 1.07517 0.00004 0.00140 -0.01961 -0.01822 1.05695 D24 -3.11589 0.00003 0.00149 -0.02156 -0.02008 -3.13597 D25 1.01936 -0.00002 0.00074 -0.01920 -0.01845 1.00090 D26 3.10628 0.00001 0.00091 -0.01867 -0.01776 3.08851 D27 -1.08478 -0.00001 0.00101 -0.02063 -0.01962 -1.10440 D28 -3.11945 0.00000 0.00046 -0.02196 -0.02149 -3.14094 D29 -1.03253 0.00002 0.00063 -0.02143 -0.02080 -1.05333 D30 1.05960 0.00001 0.00072 -0.02339 -0.02266 1.03694 D31 -1.90230 0.00015 0.00551 -0.10575 -0.09950 -2.00180 D32 1.82688 -0.00001 0.02269 -0.18492 -0.16288 1.66400 D33 0.43114 0.00005 0.01420 -0.08125 -0.06716 0.36398 D34 2.52051 -0.00007 0.01419 -0.07491 -0.06080 2.45971 D35 -1.65059 0.00002 0.01459 -0.07987 -0.06537 -1.71597 D36 3.11328 -0.00001 -0.00180 -0.05501 -0.05673 3.05654 D37 -1.08054 -0.00013 -0.00181 -0.04867 -0.05037 -1.13091 D38 1.03154 -0.00004 -0.00141 -0.05363 -0.05494 0.97660 D39 -2.74016 0.00007 -0.00749 0.02373 0.01590 -2.72426 D40 -0.65421 0.00002 -0.00749 0.02752 0.01970 -0.63451 D41 1.43242 0.00002 -0.00761 0.02572 0.01777 1.45019 D42 1.04859 0.00005 0.00828 -0.01239 -0.00378 1.04481 D43 3.13453 0.00000 0.00828 -0.00860 0.00002 3.13455 D44 -1.06202 0.00000 0.00816 -0.01040 -0.00191 -1.06393 Item Value Threshold Converged? Maximum Force 0.000483 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.356427 0.000006 NO RMS Displacement 0.114585 0.000004 NO Predicted change in Energy=-1.398577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529399 0.014260 -0.057224 2 8 0 -0.716818 0.076308 -1.212217 3 1 0 0.172451 -0.165602 -0.933164 4 8 0 1.862044 -0.134241 -0.037492 5 6 0 2.405954 1.124912 -0.340755 6 1 0 1.589340 1.777717 -0.636833 7 1 0 2.919482 1.549454 0.527683 8 1 0 3.117929 1.046782 -1.166022 9 6 0 2.834748 -1.101341 0.256174 10 1 0 3.440620 -0.803564 1.119030 11 1 0 2.321756 -2.034323 0.483617 12 1 0 3.498869 -1.255891 -0.600050 13 6 0 -2.949173 0.230951 -0.539671 14 1 0 -3.222311 -0.547985 -1.251857 15 1 0 -3.643477 0.205836 0.299298 16 1 0 -3.032343 1.198021 -1.038281 17 6 0 -1.120453 1.111205 0.921894 18 1 0 -1.745266 1.094384 1.814128 19 1 0 -0.082445 0.963043 1.222880 20 1 0 -1.214461 2.089091 0.448449 21 6 0 -1.384720 -1.355181 0.599627 22 1 0 -1.675953 -2.138872 -0.099245 23 1 0 -0.345012 -1.515199 0.891906 24 1 0 -2.006656 -1.429761 1.490215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413558 0.000000 3 H 1.922476 0.962908 0.000000 4 O 3.394750 2.841627 1.912574 0.000000 5 C 4.098895 3.407451 2.646679 1.404732 0.000000 6 H 3.629361 2.923051 2.423196 2.022168 1.086589 7 H 4.742518 4.291863 3.552699 2.066984 1.094592 8 H 4.888066 3.955912 3.193734 2.060495 1.092739 9 C 4.515370 4.019534 3.062345 1.402738 2.344438 10 H 5.172379 4.846977 3.911449 2.068197 2.630689 11 H 4.395520 4.069834 3.181021 2.023166 3.266105 12 H 5.214540 4.463354 3.516355 2.062466 2.632474 13 C 1.515080 2.336587 3.171219 4.851120 5.432874 14 H 2.146909 2.582403 3.431062 5.243714 5.941890 15 H 2.152472 3.296481 4.027187 5.526287 6.152234 16 H 2.150023 2.578788 3.484425 5.170254 5.483335 17 C 1.526171 2.405902 2.596744 3.371475 3.745666 18 H 2.171457 3.354541 3.579500 4.236827 4.677294 19 H 2.152332 2.668038 2.446904 2.563905 2.943346 20 H 2.158661 2.656455 2.985971 3.826778 3.828823 21 C 1.525699 2.403754 2.487836 3.526768 4.626487 22 H 2.158523 2.658132 2.829454 4.066913 5.231881 23 H 2.154731 2.664295 2.328102 2.764403 4.007175 24 H 2.169687 3.351875 3.495621 4.356501 5.417557 6 7 8 9 10 6 H 0.000000 7 H 1.782549 0.000000 8 H 1.775075 1.777835 0.000000 9 C 3.261515 2.666010 2.591769 0.000000 10 H 3.629505 2.481525 2.957934 1.095570 0.000000 11 H 4.040234 3.633548 3.584468 1.088736 1.780555 12 H 3.584750 3.078543 2.401612 1.094560 1.778547 13 C 4.795835 6.108912 6.153668 5.988499 6.682139 14 H 5.379510 6.729608 6.538294 6.266444 7.076799 15 H 5.543422 6.702977 6.969287 6.608931 7.202450 16 H 4.675165 6.164411 6.153457 6.433151 7.110526 17 C 3.196381 4.082712 4.725190 4.580628 4.950615 18 H 4.194491 4.860236 5.703878 5.312716 5.565859 19 H 2.630037 3.136677 3.994528 3.702190 3.942546 20 H 3.022597 4.169768 4.739465 5.158674 5.521495 21 C 4.493208 5.193094 5.400073 4.241026 4.884462 22 H 5.127457 5.925775 5.853863 4.642113 5.426469 23 H 4.113643 4.492402 4.773968 3.268991 3.858630 24 H 5.267204 5.836867 6.280941 5.006985 5.495700 11 12 13 14 15 11 H 0.000000 12 H 1.779294 0.000000 13 C 5.827631 6.617522 0.000000 14 H 5.996477 6.789716 1.090208 0.000000 15 H 6.374660 7.345651 1.089293 1.775305 0.000000 16 H 6.436660 6.990741 1.091216 1.769248 1.773988 17 C 4.683506 5.409029 2.501048 3.449045 2.751903 18 H 5.300918 6.233217 2.781238 3.778797 2.586008 19 H 3.912913 4.590485 3.443934 4.273908 3.755971 20 H 5.432183 5.873988 2.727324 3.725141 3.077177 21 C 3.769967 5.029764 2.502265 2.730623 2.762057 22 H 4.041328 5.273447 2.726009 2.500131 3.086688 23 H 2.747333 4.131415 3.446754 3.716190 3.767363 24 H 4.484850 5.891540 2.786888 3.126389 2.602431 16 17 18 19 20 16 H 0.000000 17 C 2.739553 0.000000 18 H 3.131062 1.089383 0.000000 19 H 3.724240 1.090873 1.769689 0.000000 20 H 2.511786 1.090528 1.770953 1.774596 0.000000 21 C 3.451992 2.501350 2.757785 2.731030 3.451791 22 H 3.722423 3.451710 3.757625 3.729498 4.288195 23 H 4.278894 2.738650 3.101795 2.513995 3.734101 24 H 3.788214 2.750427 2.558233 3.082136 3.754354 21 22 23 24 21 C 0.000000 22 H 1.089683 0.000000 23 H 1.091799 1.772781 0.000000 24 H 1.088813 1.771606 1.768144 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.511729 -0.026058 -0.006705 2 8 0 -0.717713 0.312695 -1.126049 3 1 0 0.182244 0.044588 -0.913005 4 8 0 1.882582 -0.065647 -0.044307 5 6 0 2.384208 1.246235 -0.069020 6 1 0 1.544320 1.921180 -0.209419 7 1 0 2.896965 1.487447 0.867477 8 1 0 3.086515 1.373076 -0.896520 9 6 0 2.887855 -1.041578 0.023939 10 1 0 3.496625 -0.919808 0.926628 11 1 0 2.406293 -2.017780 0.045714 12 1 0 3.544188 -0.984068 -0.850122 13 6 0 -2.944008 0.244685 -0.419915 14 1 0 -3.203691 -0.368519 -1.283107 15 1 0 -3.625368 0.014723 0.398269 16 1 0 -3.063119 1.294036 -0.694557 17 6 0 -1.122079 0.843475 1.185471 18 1 0 -1.733484 0.612227 2.056943 19 1 0 -0.075964 0.666829 1.439331 20 1 0 -1.251992 1.897536 0.937826 21 6 0 -1.316861 -1.500409 0.333989 22 1 0 -1.594301 -2.121739 -0.517120 23 1 0 -0.268815 -1.686665 0.576749 24 1 0 -1.923684 -1.787542 1.191214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2295407 0.9153358 0.8476833 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.4772504252 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.56D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.024801 -0.004719 -0.000009 Ang= -2.89 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.678695059 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0053 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 -0.004269412 0.000438516 0.003728143 2 8 0.001902899 -0.000028743 -0.004260502 3 1 0.004524944 -0.000202464 -0.001290366 4 8 -0.004112443 -0.001625911 0.000472712 5 6 0.003277632 0.002235312 -0.000306243 6 1 -0.001350785 0.000003914 0.000415155 7 1 -0.000218213 -0.000192587 0.000171952 8 1 0.000844142 0.000335975 -0.001010187 9 6 0.003184939 -0.002168280 0.000537060 10 1 -0.000764445 0.000206184 -0.000301261 11 1 0.000076666 0.001045266 -0.000198600 12 1 0.000191632 -0.000230993 0.000039876 13 6 -0.002557942 0.000503669 -0.000524035 14 1 -0.000214184 0.000269534 0.000271109 15 1 -0.001111265 0.000058171 -0.000008541 16 1 0.000194696 -0.000752942 0.000489756 17 6 0.000844591 0.000359498 -0.000136638 18 1 -0.000533665 0.000077391 0.000768502 19 1 -0.000056070 0.000553210 0.000721639 20 1 0.000158695 -0.000198793 -0.000229255 21 6 0.000536914 -0.000118922 -0.000481445 22 1 0.000082996 -0.000058246 -0.000266675 23 1 -0.000020133 -0.000255477 0.000449649 24 1 -0.000612188 -0.000253282 0.000948194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524944 RMS 0.001429756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008952787 RMS 0.001480981 Search for a local minimum. Step number 46 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 DE= 5.01D-04 DEPred=-1.40D-05 R=-3.58D+01 Trust test=-3.58D+01 RLast= 2.84D-01 DXMaxT set to 1.19D-01 ITU= -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97254. Iteration 1 RMS(Cart)= 0.11053148 RMS(Int)= 0.00331475 Iteration 2 RMS(Cart)= 0.00540390 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67124 0.00895 0.01929 0.00000 0.01929 2.69053 R2 2.86309 0.00339 0.00811 0.00000 0.00811 2.87120 R3 2.88404 0.00145 0.00165 0.00000 0.00165 2.88570 R4 2.88315 0.00090 0.00084 0.00000 0.00084 2.88400 R5 1.81963 0.00497 0.00765 0.00000 0.00765 1.82729 R6 3.61424 0.00089 0.00678 0.00000 0.00678 3.62103 R7 2.65456 0.00328 0.01112 0.00000 0.01112 2.66567 R8 2.65079 0.00267 0.00945 0.00000 0.00945 2.66024 R9 2.05336 0.00090 0.00252 0.00000 0.00252 2.05588 R10 2.06848 -0.00004 -0.00080 0.00000 -0.00080 2.06767 R11 2.06498 0.00129 0.00259 0.00000 0.00259 2.06757 R12 2.07033 -0.00060 -0.00267 0.00000 -0.00267 2.06766 R13 2.05741 -0.00097 -0.00300 0.00000 -0.00300 2.05442 R14 2.06842 0.00012 -0.00091 0.00000 -0.00091 2.06751 R15 2.06019 -0.00032 -0.00134 0.00000 -0.00134 2.05885 R16 2.05846 0.00070 0.00147 0.00000 0.00147 2.05993 R17 2.06210 -0.00091 -0.00298 0.00000 -0.00298 2.05912 R18 2.05864 0.00093 0.00290 0.00000 0.00290 2.06154 R19 2.06145 0.00007 0.00154 0.00000 0.00154 2.06299 R20 2.06080 -0.00009 -0.00007 0.00000 -0.00007 2.06073 R21 2.05920 0.00019 0.00045 0.00000 0.00045 2.05965 R22 2.06320 0.00014 0.00045 0.00000 0.00045 2.06365 R23 2.05756 0.00114 0.00376 0.00000 0.00376 2.06132 A1 1.84650 0.00034 0.00053 0.00000 0.00053 1.84703 A2 1.91624 0.00000 -0.00213 0.00000 -0.00213 1.91411 A3 1.91417 0.00001 -0.00249 0.00000 -0.00249 1.91167 A4 1.93114 -0.00036 0.00047 0.00000 0.00047 1.93161 A5 1.93299 -0.00029 0.00071 0.00000 0.00071 1.93370 A6 1.92147 0.00030 0.00273 0.00000 0.00273 1.92419 A7 1.85779 0.00834 0.02923 0.00000 0.02923 1.88702 A8 1.82932 0.00037 -0.00006 0.00000 -0.00006 1.82926 A9 2.34525 0.00078 0.00514 0.00000 0.00514 2.35039 A10 1.97652 -0.00107 -0.01326 0.00000 -0.01325 1.96328 A11 1.88216 -0.00151 -0.00695 0.00000 -0.00695 1.87521 A12 1.93695 -0.00042 -0.00445 0.00000 -0.00445 1.93250 A13 1.92968 0.00110 0.00362 0.00000 0.00362 1.93331 A14 1.91320 0.00035 0.00061 0.00000 0.00061 1.91381 A15 1.90375 0.00044 0.00321 0.00000 0.00321 1.90696 A16 1.89784 0.00005 0.00396 0.00000 0.00396 1.90180 A17 1.94011 -0.00084 -0.00690 0.00000 -0.00690 1.93321 A18 1.88369 -0.00063 -0.00378 0.00000 -0.00378 1.87990 A19 1.93298 0.00075 0.00207 0.00000 0.00207 1.93505 A20 1.90600 0.00037 0.00222 0.00000 0.00222 1.90822 A21 1.89539 0.00024 0.00400 0.00000 0.00400 1.89940 A22 1.90531 0.00011 0.00247 0.00000 0.00247 1.90777 A23 1.91836 0.00023 0.00019 0.00000 0.00019 1.91855 A24 1.92703 0.00125 0.00590 0.00000 0.00590 1.93292 A25 1.92162 -0.00049 -0.00269 0.00000 -0.00269 1.91893 A26 1.90390 -0.00066 -0.00289 0.00000 -0.00289 1.90101 A27 1.89190 0.00000 0.00021 0.00000 0.00021 1.89211 A28 1.90052 -0.00037 -0.00085 0.00000 -0.00085 1.89967 A29 1.93978 -0.00005 -0.00035 0.00000 -0.00035 1.93942 A30 1.91172 0.00133 0.00826 0.00000 0.00826 1.91998 A31 1.92079 -0.00056 -0.00350 0.00000 -0.00350 1.91729 A32 1.89407 -0.00057 -0.00359 0.00000 -0.00359 1.89048 A33 1.89650 0.00016 0.00021 0.00000 0.00021 1.89671 A34 1.90033 -0.00033 -0.00112 0.00000 -0.00112 1.89921 A35 1.92205 -0.00030 -0.00291 0.00000 -0.00292 1.91913 A36 1.91464 0.00057 0.00413 0.00000 0.00413 1.91877 A37 1.93849 0.00019 0.00113 0.00000 0.00113 1.93962 A38 1.89737 -0.00010 -0.00117 0.00000 -0.00117 1.89620 A39 1.89934 0.00002 0.00005 0.00000 0.00005 1.89939 A40 1.89120 -0.00039 -0.00128 0.00000 -0.00128 1.88991 A41 2.85316 0.00261 0.07129 0.00000 0.07129 2.92445 A42 3.29789 0.00024 0.00643 0.00000 0.00643 3.30432 D1 -3.02475 0.00026 -0.04664 0.00000 -0.04664 -3.07139 D2 1.17412 0.00049 -0.04638 0.00000 -0.04638 1.12773 D3 -0.93932 0.00011 -0.04682 0.00000 -0.04682 -0.98614 D4 1.04879 -0.00008 -0.00460 0.00000 -0.00460 1.04419 D5 -3.13322 0.00005 -0.00430 0.00000 -0.00430 -3.13751 D6 -1.03414 0.00007 -0.00331 0.00000 -0.00331 -1.03744 D7 3.12327 -0.00007 -0.00658 0.00000 -0.00658 3.11669 D8 -1.05874 0.00006 -0.00628 0.00000 -0.00628 -1.06502 D9 1.04035 0.00009 -0.00529 0.00000 -0.00529 1.03505 D10 -1.02420 -0.00014 -0.00230 0.00000 -0.00230 -1.02650 D11 1.07698 -0.00001 -0.00200 0.00000 -0.00200 1.07498 D12 -3.10712 0.00002 -0.00101 0.00000 -0.00101 -3.10814 D13 3.12434 -0.00023 -0.01962 0.00000 -0.01962 3.10472 D14 -1.06608 -0.00010 -0.01893 0.00000 -0.01893 -1.08501 D15 1.02258 -0.00002 -0.01734 0.00000 -0.01734 1.00525 D16 1.09262 -0.00043 -0.01926 0.00000 -0.01926 1.07336 D17 -3.09780 -0.00031 -0.01857 0.00000 -0.01857 -3.11637 D18 -1.00913 -0.00023 -0.01698 0.00000 -0.01698 -1.02611 D19 -1.04981 -0.00002 -0.02235 0.00000 -0.02235 -1.07216 D20 1.04296 0.00010 -0.02166 0.00000 -0.02166 1.02130 D21 3.13162 0.00018 -0.02007 0.00000 -0.02007 3.11155 D22 -1.03066 0.00006 0.01839 0.00000 0.01839 -1.01227 D23 1.05695 0.00010 0.01772 0.00000 0.01772 1.07467 D24 -3.13597 0.00011 0.01953 0.00000 0.01953 -3.11644 D25 1.00090 0.00031 0.01795 0.00000 0.01795 1.01885 D26 3.08851 0.00035 0.01727 0.00000 0.01727 3.10579 D27 -1.10440 0.00036 0.01908 0.00000 0.01908 -1.08532 D28 -3.14094 -0.00014 0.02090 0.00000 0.02090 -3.12004 D29 -1.05333 -0.00010 0.02023 0.00000 0.02023 -1.03310 D30 1.03694 -0.00009 0.02204 0.00000 0.02204 1.05898 D31 -2.00180 0.00011 0.09677 0.00000 0.09675 -1.90506 D32 1.66400 0.00094 0.15841 0.00000 0.15843 1.82243 D33 0.36398 0.00030 0.06532 0.00000 0.06532 0.42930 D34 2.45971 -0.00048 0.05913 0.00000 0.05913 2.51884 D35 -1.71597 0.00004 0.06358 0.00000 0.06358 -1.65239 D36 3.05654 0.00071 0.05517 0.00000 0.05518 3.11172 D37 -1.13091 -0.00006 0.04899 0.00000 0.04899 -1.08192 D38 0.97660 0.00046 0.05343 0.00000 0.05343 1.03003 D39 -2.72426 0.00033 -0.01546 0.00000 -0.01545 -2.73971 D40 -0.63451 -0.00010 -0.01916 0.00000 -0.01915 -0.65367 D41 1.45019 0.00009 -0.01728 0.00000 -0.01728 1.43291 D42 1.04481 0.00019 0.00368 0.00000 0.00367 1.04848 D43 3.13455 -0.00025 -0.00002 0.00000 -0.00003 3.13453 D44 -1.06393 -0.00006 0.00186 0.00000 0.00185 -1.06208 Item Value Threshold Converged? Maximum Force 0.008953 0.000002 NO RMS Force 0.001481 0.000001 NO Maximum Displacement 0.346338 0.000006 NO RMS Displacement 0.111462 0.000004 NO Predicted change in Energy=-2.393586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562151 -0.000350 -0.034838 2 8 0 -0.690316 -0.004489 -1.160445 3 1 0 0.200713 -0.215741 -0.849883 4 8 0 1.930389 -0.169079 -0.026640 5 6 0 2.421340 1.126366 -0.292385 6 1 0 1.562164 1.773989 -0.453559 7 1 0 3.009317 1.498378 0.552062 8 1 0 3.047502 1.127499 -1.189601 9 6 0 2.962363 -1.107832 0.161766 10 1 0 3.596490 -0.822869 1.006671 11 1 0 2.500469 -2.070348 0.366976 12 1 0 3.584120 -1.188772 -0.734824 13 6 0 -2.956237 0.234847 -0.591343 14 1 0 -3.216766 -0.560731 -1.288613 15 1 0 -3.693692 0.257077 0.211101 16 1 0 -2.988143 1.184300 -1.125044 17 6 0 -1.165379 1.124615 0.918520 18 1 0 -1.842139 1.172955 1.772782 19 1 0 -0.153064 0.958250 1.291776 20 1 0 -1.194624 2.080975 0.395362 21 6 0 -1.483121 -1.348167 0.676685 22 1 0 -1.746013 -2.149380 -0.013873 23 1 0 -0.467223 -1.518933 1.039082 24 1 0 -2.161292 -1.382558 1.530357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423765 0.000000 3 H 1.954068 0.966958 0.000000 4 O 3.496623 2.860192 1.916164 0.000000 5 C 4.147774 3.422684 2.653911 1.410614 0.000000 6 H 3.617313 2.955729 2.443285 2.023206 1.087923 7 H 4.846541 4.344948 3.576578 2.068670 1.094166 8 H 4.884099 3.905576 3.166056 2.069187 1.094110 9 C 4.662231 4.038276 3.073430 1.407737 2.343203 10 H 5.326618 4.872663 3.917487 2.066656 2.620696 11 H 4.577251 4.096571 3.195182 2.023548 3.264965 12 H 5.327892 4.455837 3.522424 2.067880 2.628245 13 C 1.519372 2.348523 3.199407 4.935702 5.459169 14 H 2.150286 2.590132 3.462754 5.314054 5.968837 15 H 2.161069 3.312073 4.063943 5.645212 6.196998 16 H 2.150673 2.587369 3.493512 5.218245 5.473498 17 C 1.527046 2.413018 2.605764 3.485792 3.785611 18 H 2.173138 3.364059 3.602789 4.389868 4.737546 19 H 2.159710 2.688661 2.467816 2.711064 3.027439 20 H 2.156864 2.650287 2.961841 3.873826 3.802561 21 C 1.526146 2.410199 2.539310 3.679261 4.723053 22 H 2.156982 2.651355 2.868382 4.175846 5.308005 23 H 2.158302 2.679782 2.390112 2.950663 4.136933 24 H 2.172396 3.362032 3.550503 4.542975 5.533318 6 7 8 9 10 6 H 0.000000 7 H 1.783673 0.000000 8 H 1.779308 1.781123 0.000000 9 C 3.262525 2.635690 2.613455 0.000000 10 H 3.607552 2.437136 2.988133 1.094160 0.000000 11 H 4.041363 3.609569 3.598388 1.087150 1.779515 12 H 3.597967 3.034345 2.420721 1.094078 1.779563 13 C 4.775342 6.204170 6.099149 6.115536 6.827199 14 H 5.383902 6.811177 6.488526 6.370601 7.194270 15 H 5.510609 6.825497 6.939978 6.794739 7.412555 16 H 4.637231 6.235451 6.036257 6.505249 7.206270 17 C 3.121502 4.207383 4.710896 4.753393 5.145470 18 H 4.111826 5.013251 5.717199 5.557031 5.843709 19 H 2.579463 3.292350 4.053332 3.905317 4.160869 20 H 2.900825 4.247010 4.627834 5.244387 5.635671 21 C 4.505448 5.319807 5.489853 4.481654 5.117350 22 H 5.150746 6.019933 5.924361 4.825399 5.598525 23 H 4.146049 4.629005 4.931929 3.563810 4.123023 24 H 5.269139 5.999337 6.389842 5.310400 5.808576 11 12 13 14 15 11 H 0.000000 12 H 1.779168 0.000000 13 C 6.000661 6.695039 0.000000 14 H 6.140578 6.852238 1.089497 0.000000 15 H 6.618824 7.480094 1.090069 1.773531 0.000000 16 H 6.553145 6.998455 1.089640 1.767528 1.772801 17 C 4.893917 5.535616 2.505703 3.452538 2.765037 18 H 5.599424 6.427296 2.776752 3.777222 2.589581 19 H 4.131452 4.762705 3.453583 4.283922 3.767698 20 H 5.557697 5.899572 2.735884 3.728732 3.099338 21 C 4.060351 5.262575 2.506771 2.736418 2.771318 22 H 4.264259 5.463777 2.735443 2.512346 3.104046 23 H 3.092407 4.434989 3.453871 3.727775 3.774900 24 H 4.853712 6.178863 2.783801 3.120260 2.603285 16 17 18 19 20 16 H 0.000000 17 C 2.739011 0.000000 18 H 3.116223 1.090919 0.000000 19 H 3.732263 1.091686 1.769305 0.000000 20 H 2.516420 1.090492 1.772304 1.774518 0.000000 21 C 3.453217 2.504815 2.772432 2.732572 3.452736 22 H 3.727064 3.453337 3.773497 3.728213 4.285721 23 H 4.283217 2.736842 3.110462 2.509779 3.728649 24 H 3.784653 2.766244 2.586750 3.093426 3.770772 21 22 23 24 21 C 0.000000 22 H 1.089920 0.000000 23 H 1.092035 1.772422 0.000000 24 H 1.090805 1.773448 1.769129 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.550980 -0.033324 -0.005076 2 8 0 -0.684502 0.188566 -1.112816 3 1 0 0.214141 -0.045517 -0.843275 4 8 0 1.945150 -0.089337 -0.022680 5 6 0 2.393709 1.247653 -0.055596 6 1 0 1.513776 1.885786 -0.101207 7 1 0 2.973410 1.483773 0.841841 8 1 0 3.015495 1.426686 -0.937870 9 6 0 3.007118 -1.013184 -0.001327 10 1 0 3.635700 -0.861317 0.881286 11 1 0 2.576806 -2.011033 0.030657 12 1 0 3.627099 -0.915151 -0.897441 13 6 0 -2.954284 0.251561 -0.513081 14 1 0 -3.192656 -0.416751 -1.339847 15 1 0 -3.688470 0.108647 0.279886 16 1 0 -3.018579 1.278628 -0.871294 17 6 0 -1.185700 0.918330 1.131934 18 1 0 -1.859815 0.793919 1.980577 19 1 0 -0.166969 0.721244 1.471233 20 1 0 -1.247506 1.950421 0.785319 21 6 0 -1.426194 -1.482126 0.458089 22 1 0 -1.666720 -2.157240 -0.363064 23 1 0 -0.403792 -1.681517 0.785927 24 1 0 -2.099107 -1.687875 1.291582 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2333603 0.8772224 0.8161150 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8634006250 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Lowest energy guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000703 -0.000133 -0.000004 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.024098 0.004586 0.000005 Ang= 2.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679196727 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0055 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 0.000299989 -0.000080134 0.000293536 2 8 -0.000172226 0.000192840 -0.000267554 3 1 -0.000040345 -0.000126090 0.000142358 4 8 0.000191182 0.000330514 0.000176924 5 6 -0.000060318 0.000065209 -0.000201515 6 1 -0.000068910 -0.000186176 0.000094692 7 1 -0.000073046 0.000006204 0.000072042 8 1 0.000089776 0.000018124 -0.000040851 9 6 -0.000092649 -0.000273095 -0.000070906 10 1 -0.000008934 0.000031935 0.000124935 11 1 -0.000061332 0.000062641 -0.000024308 12 1 0.000111466 -0.000016616 -0.000132214 13 6 -0.000016134 -0.000048701 0.000034609 14 1 -0.000079568 -0.000060900 -0.000087079 15 1 -0.000047569 -0.000001873 0.000045891 16 1 0.000004930 0.000092860 -0.000064317 17 6 0.000008724 -0.000087919 -0.000118624 18 1 -0.000007523 -0.000001970 -0.000052268 19 1 -0.000027005 0.000058353 0.000069220 20 1 0.000061375 -0.000037760 -0.000000827 21 6 -0.000038582 0.000067196 -0.000058709 22 1 0.000013873 0.000038401 0.000008522 23 1 -0.000017675 -0.000041014 0.000083041 24 1 0.000030502 -0.000002029 -0.000026599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330514 RMS 0.000111547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000397555 RMS 0.000085327 Search for a local minimum. Step number 47 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 ITU= 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00083 0.00219 0.00300 0.00368 Eigenvalues --- 0.00471 0.00530 0.00663 0.00882 0.01223 Eigenvalues --- 0.01917 0.02506 0.03599 0.05576 0.05648 Eigenvalues --- 0.05670 0.05687 0.05741 0.05824 0.06522 Eigenvalues --- 0.07020 0.07614 0.07676 0.07995 0.08198 Eigenvalues --- 0.11281 0.13662 0.14885 0.15572 0.15865 Eigenvalues --- 0.15940 0.15995 0.15999 0.16002 0.16019 Eigenvalues --- 0.16029 0.16085 0.16161 0.16369 0.16573 Eigenvalues --- 0.17003 0.17507 0.18825 0.20931 0.26073 Eigenvalues --- 0.29768 0.31326 0.31801 0.33913 0.34383 Eigenvalues --- 0.34434 0.34532 0.34598 0.34639 0.34664 Eigenvalues --- 0.34690 0.34751 0.34795 0.34834 0.35022 Eigenvalues --- 0.35260 0.35307 0.36348 0.40135 0.41992 Eigenvalues --- 0.50166 RFO step: Lambda=-4.19854340D-05 EMin= 2.53199825D-04 Quartic linear search produced a step of -0.03422. Iteration 1 RMS(Cart)= 0.02923782 RMS(Int)= 0.00045037 Iteration 2 RMS(Cart)= 0.00070409 RMS(Int)= 0.00005194 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69053 -0.00002 0.00002 0.00368 0.00370 2.69422 R2 2.87120 0.00015 0.00001 0.00342 0.00343 2.87463 R3 2.88570 -0.00011 0.00000 -0.00987 -0.00987 2.87582 R4 2.88400 -0.00005 0.00000 -0.01014 -0.01014 2.87386 R5 1.82729 0.00005 0.00001 -0.00131 -0.00130 1.82598 R6 3.62103 0.00002 0.00001 0.04734 0.04734 3.66837 R7 2.66567 -0.00011 0.00001 -0.00241 -0.00240 2.66327 R8 2.66024 0.00008 0.00001 -0.00082 -0.00081 2.65943 R9 2.05588 -0.00007 0.00000 -0.00230 -0.00229 2.05358 R10 2.06767 0.00002 0.00000 0.00087 0.00087 2.06854 R11 2.06757 0.00009 0.00000 0.00440 0.00440 2.07197 R12 2.06766 0.00010 0.00000 0.00214 0.00214 2.06980 R13 2.05442 -0.00003 0.00000 -0.00025 -0.00026 2.05416 R14 2.06751 0.00017 0.00000 0.00559 0.00559 2.07310 R15 2.05885 0.00012 0.00000 0.00142 0.00142 2.06027 R16 2.05993 0.00007 0.00000 0.00256 0.00256 2.06249 R17 2.05912 0.00011 0.00000 0.00045 0.00045 2.05957 R18 2.06154 -0.00004 0.00000 -0.00003 -0.00003 2.06151 R19 2.06299 -0.00001 0.00000 0.00032 0.00032 2.06331 R20 2.06073 -0.00003 0.00000 -0.00107 -0.00107 2.05966 R21 2.05965 -0.00004 0.00000 -0.00111 -0.00111 2.05854 R22 2.06365 0.00002 0.00000 0.00102 0.00102 2.06467 R23 2.06132 -0.00004 0.00000 0.00044 0.00045 2.06177 A1 1.84703 -0.00005 0.00000 0.00030 0.00030 1.84733 A2 1.91411 -0.00004 0.00000 0.00220 0.00220 1.91631 A3 1.91167 0.00009 0.00000 -0.00001 -0.00001 1.91166 A4 1.93161 0.00002 0.00000 -0.00067 -0.00067 1.93094 A5 1.93370 -0.00004 0.00000 -0.00067 -0.00067 1.93303 A6 1.92419 0.00001 0.00000 -0.00105 -0.00105 1.92315 A7 1.88702 -0.00027 0.00003 -0.00293 -0.00290 1.88412 A8 1.82926 -0.00020 0.00000 0.01726 0.01705 1.84631 A9 2.35039 -0.00018 0.00000 -0.03504 -0.03499 2.31540 A10 1.96328 0.00040 -0.00001 0.00494 0.00486 1.96813 A11 1.87521 -0.00032 -0.00001 -0.00390 -0.00391 1.87129 A12 1.93250 -0.00004 0.00000 -0.00378 -0.00379 1.92871 A13 1.93331 0.00013 0.00000 0.00549 0.00549 1.93880 A14 1.91381 0.00007 0.00000 -0.00368 -0.00371 1.91010 A15 1.90696 0.00013 0.00000 0.00332 0.00332 1.91028 A16 1.90180 0.00003 0.00000 0.00247 0.00248 1.90428 A17 1.93321 -0.00006 -0.00001 -0.00382 -0.00383 1.92938 A18 1.87990 -0.00013 0.00000 -0.00039 -0.00040 1.87950 A19 1.93505 0.00007 0.00000 0.00405 0.00405 1.93910 A20 1.90822 0.00005 0.00000 -0.00272 -0.00273 1.90549 A21 1.89940 0.00004 0.00000 0.00238 0.00239 1.90179 A22 1.90777 0.00004 0.00000 0.00041 0.00041 1.90818 A23 1.91855 0.00009 0.00000 0.00262 0.00262 1.92117 A24 1.93292 -0.00001 0.00001 0.00290 0.00290 1.93583 A25 1.91893 -0.00002 0.00000 -0.00466 -0.00466 1.91427 A26 1.90101 -0.00003 0.00000 -0.00210 -0.00211 1.89890 A27 1.89211 -0.00003 0.00000 0.00098 0.00098 1.89309 A28 1.89967 0.00001 0.00000 0.00023 0.00023 1.89990 A29 1.93942 -0.00006 0.00000 -0.00168 -0.00168 1.93774 A30 1.91998 0.00014 0.00001 0.01016 0.01016 1.93014 A31 1.91729 -0.00002 0.00000 -0.00245 -0.00246 1.91483 A32 1.89048 -0.00004 0.00000 -0.00274 -0.00275 1.88774 A33 1.89671 0.00003 0.00000 0.00012 0.00012 1.89683 A34 1.89921 -0.00005 0.00000 -0.00358 -0.00358 1.89564 A35 1.91913 -0.00004 0.00000 -0.00389 -0.00389 1.91524 A36 1.91877 0.00011 0.00000 0.00518 0.00519 1.92396 A37 1.93962 -0.00001 0.00000 0.00238 0.00238 1.94200 A38 1.89620 -0.00001 0.00000 -0.00115 -0.00114 1.89506 A39 1.89939 0.00001 0.00000 0.00148 0.00148 1.90087 A40 1.88991 -0.00006 0.00000 -0.00411 -0.00411 1.88580 A41 2.92445 -0.00006 0.00007 -0.02372 -0.02371 2.90075 A42 3.30432 0.00008 0.00001 -0.01689 -0.01693 3.28739 D1 -3.07139 0.00001 -0.00005 -0.01932 -0.01936 -3.09076 D2 1.12773 0.00003 -0.00004 -0.01986 -0.01991 1.10783 D3 -0.98614 -0.00001 -0.00005 -0.01995 -0.02000 -1.00614 D4 1.04419 0.00004 0.00000 -0.00515 -0.00516 1.03903 D5 -3.13751 0.00005 0.00000 -0.00420 -0.00420 3.14147 D6 -1.03744 0.00004 0.00000 -0.00509 -0.00509 -1.04254 D7 3.11669 -0.00002 -0.00001 -0.00270 -0.00271 3.11398 D8 -1.06502 -0.00001 -0.00001 -0.00175 -0.00175 -1.06677 D9 1.03505 -0.00002 -0.00001 -0.00264 -0.00264 1.03241 D10 -1.02650 -0.00002 0.00000 -0.00496 -0.00496 -1.03147 D11 1.07498 -0.00001 0.00000 -0.00401 -0.00401 1.07097 D12 -3.10814 -0.00002 0.00000 -0.00490 -0.00490 -3.11304 D13 3.10472 -0.00009 -0.00002 -0.04069 -0.04071 3.06401 D14 -1.08501 -0.00008 -0.00002 -0.03854 -0.03855 -1.12356 D15 1.00525 -0.00007 -0.00002 -0.03815 -0.03817 0.96708 D16 1.07336 -0.00002 -0.00002 -0.04199 -0.04200 1.03135 D17 -3.11637 -0.00001 -0.00002 -0.03983 -0.03985 3.12697 D18 -1.02611 -0.00001 -0.00002 -0.03944 -0.03946 -1.06557 D19 -1.07216 0.00000 -0.00002 -0.03995 -0.03998 -1.11214 D20 1.02130 0.00001 -0.00002 -0.03780 -0.03782 0.98348 D21 3.11155 0.00002 -0.00002 -0.03741 -0.03743 3.07412 D22 -1.01227 0.00001 0.00002 0.01919 0.01921 -0.99306 D23 1.07467 0.00004 0.00002 0.01858 0.01859 1.09326 D24 -3.11644 0.00003 0.00002 0.01836 0.01839 -3.09805 D25 1.01885 -0.00001 0.00002 0.01916 0.01918 1.03803 D26 3.10579 0.00001 0.00002 0.01855 0.01856 3.12435 D27 -1.08532 0.00000 0.00002 0.01834 0.01836 -1.06696 D28 -3.12004 -0.00001 0.00002 0.01713 0.01715 -3.10289 D29 -1.03310 0.00002 0.00002 0.01652 0.01653 -1.01657 D30 1.05898 0.00001 0.00002 0.01630 0.01632 1.07530 D31 -1.90506 0.00015 0.00009 0.01033 0.01025 -1.89480 D32 1.82243 0.00001 0.00015 0.01700 0.01730 1.83973 D33 0.42930 0.00005 0.00006 0.00229 0.00245 0.43175 D34 2.51884 -0.00008 0.00006 -0.00676 -0.00659 2.51225 D35 -1.65239 0.00002 0.00006 -0.00250 -0.00233 -1.65472 D36 3.11172 0.00001 0.00005 -0.02823 -0.02829 3.08343 D37 -1.08192 -0.00013 0.00005 -0.03729 -0.03733 -1.11925 D38 1.03003 -0.00003 0.00005 -0.03302 -0.03308 0.99696 D39 -2.73971 0.00008 -0.00002 0.03289 0.03301 -2.70670 D40 -0.65367 0.00002 -0.00002 0.02712 0.02724 -0.62643 D41 1.43291 0.00002 -0.00002 0.02973 0.02986 1.46277 D42 1.04848 0.00006 0.00000 0.04990 0.04976 1.09824 D43 3.13453 0.00000 0.00000 0.04413 0.04399 -3.10467 D44 -1.06208 0.00000 0.00000 0.04674 0.04661 -1.01548 Item Value Threshold Converged? Maximum Force 0.000398 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.101210 0.000006 NO RMS Displacement 0.029397 0.000004 NO Predicted change in Energy=-2.172826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561060 -0.009806 -0.039552 2 8 0 -0.707707 -0.028032 -1.181540 3 1 0 0.189060 -0.224575 -0.880116 4 8 0 1.926998 -0.148648 -0.018649 5 6 0 2.429057 1.141777 -0.281306 6 1 0 1.574765 1.788680 -0.461967 7 1 0 2.993923 1.515819 0.578476 8 1 0 3.078906 1.139992 -1.164409 9 6 0 2.945453 -1.103314 0.159901 10 1 0 3.555918 -0.855077 1.034756 11 1 0 2.469903 -2.067853 0.318385 12 1 0 3.593951 -1.158892 -0.723188 13 6 0 -2.965066 0.229240 -0.574003 14 1 0 -3.243018 -0.566901 -1.265045 15 1 0 -3.691950 0.258421 0.239628 16 1 0 -2.997382 1.177989 -1.109411 17 6 0 -1.144924 1.115264 0.896924 18 1 0 -1.832658 1.197505 1.739736 19 1 0 -0.142919 0.935461 1.291648 20 1 0 -1.141066 2.061422 0.355902 21 6 0 -1.478285 -1.347907 0.678368 22 1 0 -1.739636 -2.151167 -0.009462 23 1 0 -0.462732 -1.518755 1.043316 24 1 0 -2.154825 -1.380642 1.533701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425721 0.000000 3 H 1.953354 0.966269 0.000000 4 O 3.490882 2.882453 1.941216 0.000000 5 C 4.160002 3.466722 2.691297 1.409343 0.000000 6 H 3.639558 3.004647 2.479561 2.018375 1.086709 7 H 4.843279 4.379862 3.608839 2.065269 1.094626 8 H 4.910868 3.962703 3.208438 2.073705 1.096439 9 C 4.641573 4.037483 3.074332 1.407309 2.345583 10 H 5.296421 4.875907 3.924284 2.064482 2.643721 11 H 4.540081 4.062985 3.168016 2.022792 3.265428 12 H 5.325588 4.471375 3.534240 2.072607 2.616355 13 C 1.521188 2.351799 3.201275 4.937965 5.478590 14 H 2.154338 2.593290 3.470521 5.334558 6.004978 15 H 2.165775 3.317752 4.068089 5.639591 6.206320 16 H 2.149064 2.588880 3.489008 5.215290 5.489382 17 C 1.521821 2.412115 2.594717 3.445642 3.763279 18 H 2.167309 3.361742 3.601844 4.363377 4.716984 19 H 2.162578 2.713663 2.484443 2.678942 3.021889 20 H 2.150061 2.630084 2.919376 3.799698 3.741331 21 C 1.520781 2.407305 2.543774 3.676956 4.731471 22 H 2.149005 2.635593 2.861759 4.177843 5.319340 23 H 2.157742 2.689285 2.408179 2.952249 4.146746 24 H 2.169533 3.360988 3.557640 4.537497 5.537944 6 7 8 9 10 6 H 0.000000 7 H 1.780725 0.000000 8 H 1.782319 1.784969 0.000000 9 C 3.260235 2.652812 2.608453 0.000000 10 H 3.626926 2.478947 3.007352 1.095290 0.000000 11 H 4.035228 3.631109 3.586060 1.087014 1.778607 12 H 3.582391 3.034542 2.396834 1.097035 1.784410 13 C 4.801507 6.204276 6.140655 6.103158 6.803461 14 H 5.422613 6.829035 6.549071 6.373020 7.183151 15 H 5.529214 6.811517 6.970866 6.776119 7.375886 16 H 4.657967 6.233685 6.076656 6.490977 7.188640 17 C 3.113965 4.170360 4.700047 4.711313 5.098936 18 H 4.099697 4.974508 5.706210 5.533533 5.809203 19 H 2.598767 3.268824 4.056379 3.869819 4.117453 20 H 2.849391 4.176763 4.579142 5.172388 5.570320 21 C 4.523235 5.311454 5.509397 4.460728 5.070808 22 H 5.168405 6.016564 5.948443 4.803825 5.550958 23 H 4.166101 4.623114 4.948352 3.545242 4.073094 24 H 5.285559 5.984275 6.405102 5.289336 5.756540 11 12 13 14 15 11 H 0.000000 12 H 1.781732 0.000000 13 C 5.967569 6.705957 0.000000 14 H 6.115356 6.883909 1.090246 0.000000 15 H 6.586819 7.484660 1.091425 1.773905 0.000000 16 H 6.516540 7.003988 1.089876 1.768954 1.774242 17 C 4.851177 5.500317 2.502315 3.450477 2.766507 18 H 5.585234 6.408330 2.751958 3.759116 2.566937 19 H 4.098046 4.733929 3.455997 4.290033 3.763077 20 H 5.485564 5.827112 2.747469 3.735472 3.125914 21 C 4.029405 5.265707 2.503266 2.738815 2.770035 22 H 4.223109 5.471852 2.736188 2.519236 3.111221 23 H 3.070405 4.439225 3.454400 3.736917 3.772548 24 H 4.830876 6.179899 2.773197 3.111160 2.593049 16 17 18 19 20 16 H 0.000000 17 C 2.731468 0.000000 18 H 3.078084 1.090905 0.000000 19 H 3.737896 1.091856 1.767673 0.000000 20 H 2.524580 1.089924 1.771906 1.771921 0.000000 21 C 3.447311 2.495217 2.780504 2.715342 3.441108 22 H 3.724928 3.441626 3.779147 3.710750 4.270560 23 H 4.281484 2.724862 3.120860 2.487393 3.708145 24 H 3.773928 2.766754 2.606354 3.077448 3.776602 21 22 23 24 21 C 0.000000 22 H 1.089331 0.000000 23 H 1.092577 1.771657 0.000000 24 H 1.091042 1.774103 1.767125 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548347 -0.031984 -0.005211 2 8 0 -0.702167 0.168618 -1.134999 3 1 0 0.201177 -0.053590 -0.873712 4 8 0 1.942161 -0.082079 -0.015527 5 6 0 2.409926 1.246842 -0.053116 6 1 0 1.538500 1.892863 -0.117995 7 1 0 2.970729 1.481868 0.857087 8 1 0 3.053923 1.413830 -0.924644 9 6 0 2.985417 -1.026559 -0.006039 10 1 0 3.595063 -0.916834 0.897262 11 1 0 2.535291 -2.015956 -0.015019 12 1 0 3.629415 -0.912582 -0.886813 13 6 0 -2.961325 0.259049 -0.487710 14 1 0 -3.223616 -0.413247 -1.304936 15 1 0 -3.683466 0.129000 0.320255 16 1 0 -3.020921 1.284608 -0.851725 17 6 0 -1.154608 0.925573 1.110133 18 1 0 -1.838758 0.843766 1.955899 19 1 0 -0.145883 0.706520 1.465996 20 1 0 -1.178012 1.950482 0.740067 21 6 0 -1.427350 -1.471053 0.471460 22 1 0 -1.672845 -2.150484 -0.343861 23 1 0 -0.405497 -1.675814 0.799506 24 1 0 -2.097339 -1.667947 1.309743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2348783 0.8791054 0.8175323 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0193025648 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.61D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002985 -0.001412 0.002166 Ang= 0.45 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679071575 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0055 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 -0.000387151 -0.000166362 -0.001731628 2 8 -0.000942503 0.000345745 0.000368146 3 1 0.000693856 -0.000031806 0.000465509 4 8 -0.000614633 -0.001124034 -0.002000710 5 6 0.001051439 0.000190089 0.000592480 6 1 -0.000500711 0.000567694 -0.000372343 7 1 0.000396191 0.000173775 -0.000479517 8 1 -0.000997244 -0.000248260 0.001162990 9 6 0.001384110 0.000234293 0.000340461 10 1 0.000233375 -0.000204231 -0.000728315 11 1 -0.000127858 -0.000055666 -0.000097771 12 1 -0.001195020 0.000233414 0.001324697 13 6 0.000176607 0.000126386 -0.000032400 14 1 0.000341416 0.000288533 0.000165081 15 1 0.000870320 0.000019325 -0.000454596 16 1 -0.000358817 -0.000086763 -0.000142421 17 6 0.000572062 0.002464610 0.001428868 18 1 -0.000033519 0.000062852 0.000021377 19 1 -0.000082905 -0.000440918 -0.000513186 20 1 -0.000323591 0.000585554 0.000012357 21 6 0.000354705 -0.002678315 0.001159938 22 1 -0.000298484 -0.000593172 0.000120248 23 1 -0.000118587 0.000247215 -0.000373281 24 1 -0.000093058 0.000090042 -0.000235983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678315 RMS 0.000762095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002889633 RMS 0.000552593 Search for a local minimum. Step number 48 out of a maximum of 119 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 16 17 18 19 20 21 22 23 24 26 25 27 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 DE= 1.25D-04 DEPred=-2.17D-05 R=-5.76D+00 Trust test=-5.76D+00 RLast= 1.91D-01 DXMaxT set to 5.95D-02 ITU= -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00029 0.00031 0.00352 0.00383 0.00434 Eigenvalues --- 0.00496 0.00588 0.00696 0.00931 0.01171 Eigenvalues --- 0.02142 0.02542 0.03470 0.05588 0.05599 Eigenvalues --- 0.05658 0.05685 0.05753 0.05830 0.06598 Eigenvalues --- 0.07078 0.07592 0.07673 0.08000 0.08322 Eigenvalues --- 0.11938 0.13195 0.14827 0.15530 0.15809 Eigenvalues --- 0.15957 0.15994 0.16001 0.16003 0.16013 Eigenvalues --- 0.16040 0.16119 0.16138 0.16294 0.16450 Eigenvalues --- 0.17059 0.18179 0.19224 0.21025 0.29392 Eigenvalues --- 0.30154 0.31691 0.32952 0.34379 0.34433 Eigenvalues --- 0.34460 0.34590 0.34613 0.34640 0.34736 Eigenvalues --- 0.34758 0.34798 0.34834 0.34895 0.35177 Eigenvalues --- 0.35295 0.36916 0.38757 0.40478 0.42026 Eigenvalues --- 0.50743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 RFO step: Lambda=-7.44965094D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12582 0.87418 Iteration 1 RMS(Cart)= 0.02062360 RMS(Int)= 0.00022769 Iteration 2 RMS(Cart)= 0.00047734 RMS(Int)= 0.00005185 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69422 -0.00084 -0.00323 0.00001 -0.00322 2.69100 R2 2.87463 -0.00073 -0.00300 -0.00031 -0.00331 2.87132 R3 2.87582 0.00260 0.00863 0.00140 0.01004 2.88586 R4 2.87386 0.00289 0.00886 0.00153 0.01039 2.88425 R5 1.82598 0.00042 0.00114 -0.00030 0.00084 1.82682 R6 3.66837 -0.00046 -0.04138 -0.00764 -0.04902 3.61934 R7 2.66327 0.00044 0.00210 -0.00017 0.00193 2.66520 R8 2.65943 0.00018 0.00071 0.00022 0.00093 2.66036 R9 2.05358 0.00079 0.00201 -0.00008 0.00193 2.05551 R10 2.06854 -0.00011 -0.00076 -0.00001 -0.00077 2.06778 R11 2.07197 -0.00153 -0.00385 -0.00026 -0.00411 2.06786 R12 2.06980 -0.00050 -0.00187 0.00008 -0.00179 2.06801 R13 2.05416 0.00009 0.00022 0.00001 0.00023 2.05439 R14 2.07310 -0.00178 -0.00488 -0.00011 -0.00500 2.06810 R15 2.06027 -0.00040 -0.00124 0.00019 -0.00105 2.05922 R16 2.06249 -0.00092 -0.00224 -0.00010 -0.00234 2.06015 R17 2.05957 0.00001 -0.00039 0.00025 -0.00014 2.05943 R18 2.06151 0.00004 0.00002 -0.00015 -0.00012 2.06139 R19 2.06331 -0.00019 -0.00028 -0.00029 -0.00057 2.06274 R20 2.05966 0.00050 0.00094 -0.00004 0.00090 2.06056 R21 2.05854 0.00043 0.00097 0.00001 0.00098 2.05952 R22 2.06467 -0.00027 -0.00089 -0.00026 -0.00115 2.06352 R23 2.06177 -0.00013 -0.00039 -0.00022 -0.00061 2.06116 A1 1.84733 -0.00013 -0.00027 -0.00053 -0.00079 1.84654 A2 1.91631 -0.00008 -0.00193 0.00042 -0.00151 1.91480 A3 1.91166 -0.00005 0.00001 0.00101 0.00102 1.91268 A4 1.93094 -0.00023 0.00059 -0.00014 0.00045 1.93139 A5 1.93303 -0.00002 0.00059 -0.00014 0.00045 1.93347 A6 1.92315 0.00049 0.00091 -0.00058 0.00034 1.92348 A7 1.88412 0.00013 0.00253 -0.00137 0.00116 1.88528 A8 1.84631 -0.00010 -0.01490 0.01256 -0.00265 1.84366 A9 2.31540 0.00030 0.03059 -0.00234 0.02811 2.34351 A10 1.96813 -0.00008 -0.00425 0.00158 -0.00297 1.96516 A11 1.87129 0.00031 0.00342 -0.00151 0.00191 1.87321 A12 1.92871 0.00080 0.00332 0.00016 0.00348 1.93219 A13 1.93880 -0.00072 -0.00480 0.00053 -0.00427 1.93453 A14 1.91010 -0.00006 0.00324 0.00047 0.00372 1.91382 A15 1.91028 -0.00008 -0.00291 0.00076 -0.00215 1.90813 A16 1.90428 -0.00023 -0.00217 -0.00039 -0.00256 1.90172 A17 1.92938 0.00076 0.00335 0.00008 0.00343 1.93281 A18 1.87950 -0.00012 0.00035 -0.00149 -0.00114 1.87836 A19 1.93910 -0.00055 -0.00354 0.00027 -0.00327 1.93583 A20 1.90549 0.00006 0.00238 0.00093 0.00331 1.90881 A21 1.90179 -0.00024 -0.00209 -0.00022 -0.00231 1.89948 A22 1.90818 0.00010 -0.00036 0.00046 0.00010 1.90828 A23 1.92117 -0.00031 -0.00229 -0.00004 -0.00233 1.91883 A24 1.93583 -0.00052 -0.00254 -0.00040 -0.00293 1.93289 A25 1.91427 0.00069 0.00408 0.00018 0.00426 1.91853 A26 1.89890 0.00036 0.00184 0.00022 0.00206 1.90096 A27 1.89309 -0.00017 -0.00086 -0.00016 -0.00102 1.89207 A28 1.89990 -0.00004 -0.00020 0.00021 0.00001 1.89991 A29 1.93774 0.00014 0.00147 -0.00066 0.00081 1.93855 A30 1.93014 -0.00097 -0.00889 -0.00098 -0.00987 1.92028 A31 1.91483 0.00042 0.00215 -0.00010 0.00205 1.91688 A32 1.88774 0.00038 0.00240 0.00070 0.00310 1.89083 A33 1.89683 -0.00026 -0.00010 0.00033 0.00023 1.89706 A34 1.89564 0.00030 0.00313 0.00077 0.00390 1.89953 A35 1.91524 0.00074 0.00340 -0.00017 0.00323 1.91848 A36 1.92396 -0.00050 -0.00453 -0.00076 -0.00529 1.91866 A37 1.94200 -0.00028 -0.00208 -0.00075 -0.00283 1.93917 A38 1.89506 -0.00004 0.00100 0.00088 0.00188 1.89694 A39 1.90087 -0.00028 -0.00130 0.00014 -0.00116 1.89972 A40 1.88580 0.00037 0.00360 0.00071 0.00431 1.89010 A41 2.90075 0.00042 0.02072 -0.00017 0.02060 2.92135 A42 3.28739 -0.00014 0.01480 -0.00401 0.01082 3.29821 D1 -3.09076 0.00013 0.01693 0.00030 0.01723 -3.07353 D2 1.10783 0.00052 0.01740 0.00054 0.01795 1.12577 D3 -1.00614 0.00000 0.01748 0.00036 0.01784 -0.98830 D4 1.03903 0.00009 0.00451 0.00082 0.00533 1.04436 D5 3.14147 0.00000 0.00367 0.00081 0.00448 -3.13723 D6 -1.04254 0.00006 0.00445 0.00094 0.00539 -1.03714 D7 3.11398 -0.00021 0.00237 0.00094 0.00330 3.11728 D8 -1.06677 -0.00030 0.00153 0.00092 0.00245 -1.06432 D9 1.03241 -0.00024 0.00231 0.00105 0.00336 1.03577 D10 -1.03147 0.00024 0.00434 0.00000 0.00434 -1.02712 D11 1.07097 0.00015 0.00350 -0.00001 0.00349 1.07446 D12 -3.11304 0.00021 0.00428 0.00012 0.00441 -3.10863 D13 3.06401 -0.00004 0.03559 -0.00192 0.03367 3.09768 D14 -1.12356 -0.00011 0.03370 -0.00212 0.03158 -1.09198 D15 0.96708 -0.00007 0.03336 -0.00184 0.03152 0.99860 D16 1.03135 0.00031 0.03672 -0.00144 0.03528 1.06663 D17 3.12697 0.00024 0.03483 -0.00165 0.03319 -3.12303 D18 -1.06557 0.00027 0.03450 -0.00137 0.03313 -1.03244 D19 -1.11214 0.00015 0.03495 -0.00077 0.03418 -1.07796 D20 0.98348 0.00009 0.03306 -0.00097 0.03209 1.01556 D21 3.07412 0.00012 0.03272 -0.00069 0.03203 3.10615 D22 -0.99306 0.00002 -0.01679 0.00306 -0.01373 -1.00679 D23 1.09326 0.00012 -0.01625 0.00358 -0.01268 1.08058 D24 -3.09805 0.00006 -0.01607 0.00348 -0.01259 -3.11064 D25 1.03803 -0.00019 -0.01676 0.00294 -0.01382 1.02421 D26 3.12435 -0.00009 -0.01623 0.00346 -0.01277 3.11158 D27 -1.06696 -0.00014 -0.01605 0.00336 -0.01268 -1.07965 D28 -3.10289 -0.00016 -0.01499 0.00227 -0.01272 -3.11561 D29 -1.01657 -0.00006 -0.01445 0.00278 -0.01167 -1.02824 D30 1.07530 -0.00011 -0.01427 0.00269 -0.01158 1.06372 D31 -1.89480 0.00018 -0.00896 0.03005 0.02123 -1.87357 D32 1.83973 0.00018 -0.01513 0.00530 -0.00995 1.82978 D33 0.43175 -0.00034 -0.00214 -0.02141 -0.02347 0.40827 D34 2.51225 0.00022 0.00576 -0.02167 -0.01583 2.49642 D35 -1.65472 -0.00002 0.00204 -0.02170 -0.01959 -1.67431 D36 3.08343 -0.00007 0.02473 -0.00549 0.01917 3.10259 D37 -1.11925 0.00050 0.03264 -0.00575 0.02681 -1.09245 D38 0.99696 0.00026 0.02891 -0.00578 0.02305 1.02001 D39 -2.70670 -0.00023 -0.02886 0.03146 0.00265 -2.70405 D40 -0.62643 0.00020 -0.02381 0.03172 0.00795 -0.61847 D41 1.46277 -0.00008 -0.02610 0.03150 0.00545 1.46822 D42 1.09824 -0.00040 -0.04350 0.00366 -0.03988 1.05836 D43 -3.10467 0.00003 -0.03845 0.00393 -0.03458 -3.13925 D44 -1.01548 -0.00025 -0.04074 0.00371 -0.03708 -1.05255 Item Value Threshold Converged? Maximum Force 0.002890 0.000002 NO RMS Force 0.000553 0.000001 NO Maximum Displacement 0.081708 0.000006 NO RMS Displacement 0.020751 0.000004 NO Predicted change in Energy=-1.320507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559640 -0.002276 -0.037751 2 8 0 -0.696270 -0.017312 -1.170090 3 1 0 0.196743 -0.223375 -0.862519 4 8 0 1.925611 -0.170924 -0.040000 5 6 0 2.417763 1.130192 -0.272408 6 1 0 1.559012 1.775815 -0.442332 7 1 0 2.983380 1.490090 0.592386 8 1 0 3.065590 1.149647 -1.154086 9 6 0 2.954796 -1.113456 0.145240 10 1 0 3.569766 -0.850596 1.011443 11 1 0 2.488584 -2.080882 0.314351 12 1 0 3.596511 -1.170147 -0.739453 13 6 0 -2.957799 0.227070 -0.586599 14 1 0 -3.223467 -0.575567 -1.274075 15 1 0 -3.689518 0.257398 0.220973 16 1 0 -2.993302 1.171223 -1.129725 17 6 0 -1.156903 1.132120 0.901971 18 1 0 -1.832207 1.191889 1.756560 19 1 0 -0.144553 0.966716 1.275169 20 1 0 -1.184303 2.082309 0.367776 21 6 0 -1.475745 -1.342601 0.687522 22 1 0 -1.738564 -2.150982 0.005449 23 1 0 -0.458708 -1.506975 1.049469 24 1 0 -2.152070 -1.369373 1.542820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424018 0.000000 3 H 1.952949 0.966713 0.000000 4 O 3.489330 2.859189 1.915274 0.000000 5 C 4.142135 3.437994 2.667078 1.410365 0.000000 6 H 3.612656 2.971739 2.455422 2.021400 1.087730 7 H 4.823201 4.349530 3.580232 2.068274 1.094220 8 H 4.895496 3.938736 3.193820 2.069939 1.094264 9 C 4.652778 4.032606 3.068335 1.407801 2.344523 10 H 5.303891 4.863385 3.909275 2.066575 2.626577 11 H 4.564285 4.074946 3.176144 2.022484 3.265011 12 H 5.333123 4.465696 3.531281 2.068717 2.626621 13 C 1.519435 2.348339 3.198463 4.929996 5.459946 14 H 2.150693 2.590210 3.462839 5.310338 5.977996 15 H 2.161191 3.312107 4.063018 5.637485 6.189029 16 H 2.150556 2.586619 3.491803 5.213881 5.478713 17 C 1.527131 2.413879 2.604448 3.476654 3.762633 18 H 2.172527 3.364194 3.602664 4.382474 4.709858 19 H 2.159902 2.692953 2.470326 2.703604 2.997863 20 H 2.156577 2.647946 2.955858 3.861983 3.780377 21 C 1.526280 2.411368 2.540179 3.670332 4.711218 22 H 2.156576 2.649683 2.866086 4.165198 5.302675 23 H 2.158291 2.683650 2.394357 2.942270 4.120206 24 H 2.172126 3.362633 3.551885 4.535315 5.515999 6 7 8 9 10 6 H 0.000000 7 H 1.783565 0.000000 8 H 1.780016 1.781242 0.000000 9 C 3.262107 2.641819 2.611926 0.000000 10 H 3.613119 2.449137 2.990766 1.094345 0.000000 11 H 4.038661 3.615794 3.595213 1.087136 1.780026 12 H 3.594214 3.037530 2.415624 1.094392 1.780018 13 C 4.777133 6.187312 6.120000 6.106666 6.806189 14 H 5.393784 6.802615 6.522500 6.361974 7.172674 15 H 5.503874 6.795958 6.951142 6.784680 7.385777 16 H 4.643447 6.228007 6.058979 6.498089 7.193484 17 C 3.098013 4.167245 4.696501 4.745663 5.126845 18 H 4.083682 4.963276 5.697549 5.552150 5.823080 19 H 2.550801 3.244084 4.029859 3.899977 4.143470 20 H 2.876803 4.215538 4.609503 5.233984 5.622937 21 C 4.495647 5.283653 5.497867 4.469483 5.079782 22 H 5.147257 5.991549 5.942943 4.808704 5.557103 23 H 4.131994 4.586861 4.932948 3.553097 4.081775 24 H 5.254061 5.954217 6.390832 5.300831 5.769827 11 12 13 14 15 11 H 0.000000 12 H 1.779731 0.000000 13 C 5.983430 6.703324 0.000000 14 H 6.116911 6.866691 1.089692 0.000000 15 H 6.606452 7.486422 1.090186 1.773753 0.000000 16 H 6.535488 7.004281 1.089803 1.767792 1.773183 17 C 4.894716 5.530791 2.505631 3.452834 2.764605 18 H 5.608942 6.424973 2.772766 3.774157 2.584745 19 H 4.140584 4.756096 3.453637 4.284507 3.765799 20 H 5.552037 5.887327 2.738254 3.730707 3.102895 21 C 4.049719 5.271981 2.506738 2.736921 2.771002 22 H 4.239000 5.475394 2.737186 2.514767 3.106922 23 H 3.091326 4.445053 3.453851 3.729648 3.773268 24 H 4.852942 6.188267 2.780693 3.116556 2.599501 16 17 18 19 20 16 H 0.000000 17 C 2.738919 0.000000 18 H 3.111143 1.090840 0.000000 19 H 3.733726 1.091553 1.769355 0.000000 20 H 2.518941 1.090402 1.772385 1.774540 0.000000 21 C 3.453212 2.504375 2.773724 2.729533 3.452128 22 H 3.728275 3.452657 3.774910 3.724661 4.284769 23 H 4.283199 2.733871 3.109718 2.503753 3.724803 24 H 3.782167 2.767401 2.589992 3.091775 3.772454 21 22 23 24 21 C 0.000000 22 H 1.089852 0.000000 23 H 1.091966 1.772782 0.000000 24 H 1.090718 1.773530 1.769125 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547775 -0.033366 -0.005287 2 8 0 -0.689337 0.162968 -1.124377 3 1 0 0.211045 -0.061889 -0.853665 4 8 0 1.941009 -0.088896 -0.032220 5 6 0 2.391053 1.247621 -0.049889 6 1 0 1.511722 1.884726 -0.113378 7 1 0 2.948885 1.480108 0.862302 8 1 0 3.034074 1.430452 -0.916209 9 6 0 3.000075 -1.015907 -0.001701 10 1 0 3.610287 -0.877788 0.896161 11 1 0 2.565206 -2.012233 0.007717 12 1 0 3.639364 -0.907878 -0.883365 13 6 0 -2.954839 0.237612 -0.510681 14 1 0 -3.198198 -0.450795 -1.319570 15 1 0 -3.683598 0.113249 0.290537 16 1 0 -3.022344 1.255801 -0.893311 17 6 0 -1.176722 0.945629 1.106477 18 1 0 -1.849813 0.844457 1.958912 19 1 0 -0.158052 0.754000 1.448639 20 1 0 -1.236280 1.968578 0.733645 21 6 0 -1.418668 -1.470304 0.492780 22 1 0 -1.658974 -2.165163 -0.311708 23 1 0 -0.395393 -1.658942 0.824011 24 1 0 -2.090058 -1.656972 1.331860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2316719 0.8798367 0.8182819 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0570173456 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004555 0.001030 -0.002154 Ang= 0.59 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679200668 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0055 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 0.000132218 -0.000055224 0.000173536 2 8 -0.000401128 0.000143251 0.000144483 3 1 0.000330507 -0.000094959 0.000040365 4 8 0.000264979 0.000062369 -0.000157245 5 6 -0.000014426 -0.000021213 -0.000019281 6 1 -0.000014241 0.000061745 0.000004471 7 1 -0.000034268 0.000050373 0.000034684 8 1 -0.000061938 -0.000054131 0.000007877 9 6 -0.000040861 -0.000071818 0.000059482 10 1 -0.000018077 -0.000047264 0.000019722 11 1 0.000074727 -0.000003153 0.000023008 12 1 -0.000087702 0.000010580 0.000001566 13 6 -0.000073992 -0.000008399 -0.000006366 14 1 -0.000026882 0.000026826 0.000000134 15 1 -0.000009623 0.000007737 -0.000031977 16 1 -0.000025046 0.000003225 -0.000015010 17 6 -0.000096141 -0.000170341 -0.000282278 18 1 0.000016180 0.000028268 0.000019736 19 1 0.000007557 0.000059477 0.000110436 20 1 0.000038808 0.000045385 0.000011780 21 6 0.000022583 0.000192904 -0.000261670 22 1 -0.000006155 -0.000034534 0.000039920 23 1 0.000008282 -0.000111077 0.000058646 24 1 0.000014638 -0.000020026 0.000023980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401128 RMS 0.000104729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000393603 RMS 0.000074412 Search for a local minimum. Step number 49 out of a maximum of 119 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 17 26 28 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 49 DE= -1.29D-04 DEPred=-1.32D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.0000D-01 4.6802D-01 Trust test= 9.78D-01 RLast= 1.56D-01 DXMaxT set to 1.00D-01 ITU= 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00020 0.00243 0.00366 0.00387 0.00467 Eigenvalues --- 0.00522 0.00647 0.00828 0.00939 0.01259 Eigenvalues --- 0.02054 0.02556 0.03444 0.05601 0.05665 Eigenvalues --- 0.05675 0.05700 0.05736 0.05823 0.06631 Eigenvalues --- 0.07120 0.07623 0.07787 0.07988 0.08275 Eigenvalues --- 0.12564 0.13215 0.14904 0.15554 0.15860 Eigenvalues --- 0.15975 0.15999 0.16002 0.16003 0.16023 Eigenvalues --- 0.16056 0.16142 0.16159 0.16264 0.16733 Eigenvalues --- 0.16911 0.17915 0.20263 0.22030 0.29501 Eigenvalues --- 0.30408 0.31660 0.32953 0.34415 0.34430 Eigenvalues --- 0.34507 0.34591 0.34600 0.34668 0.34683 Eigenvalues --- 0.34759 0.34799 0.34831 0.34910 0.35173 Eigenvalues --- 0.35301 0.38062 0.38737 0.40624 0.42046 Eigenvalues --- 0.51977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 RFO step: Lambda=-1.43916412D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58736 0.05104 0.36159 Iteration 1 RMS(Cart)= 0.02150621 RMS(Int)= 0.00023291 Iteration 2 RMS(Cart)= 0.00047322 RMS(Int)= 0.00005965 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69100 -0.00013 -0.00001 0.00038 0.00037 2.69137 R2 2.87132 0.00015 0.00013 0.00022 0.00035 2.87166 R3 2.88586 -0.00012 -0.00057 -0.00058 -0.00115 2.88471 R4 2.88425 -0.00009 -0.00062 -0.00052 -0.00114 2.88311 R5 1.82682 0.00039 0.00012 0.00024 0.00036 1.82718 R6 3.61934 0.00005 0.00311 0.00083 0.00394 3.62328 R7 2.66520 -0.00001 0.00007 0.00005 0.00012 2.66532 R8 2.66036 0.00004 -0.00009 -0.00014 -0.00023 2.66012 R9 2.05551 0.00005 0.00003 -0.00001 0.00002 2.05553 R10 2.06778 0.00003 0.00000 0.00009 0.00009 2.06787 R11 2.06786 -0.00004 0.00010 -0.00006 0.00004 2.06790 R12 2.06801 -0.00001 -0.00004 0.00012 0.00009 2.06810 R13 2.05439 -0.00003 0.00000 -0.00001 -0.00001 2.05438 R14 2.06810 -0.00005 0.00004 0.00005 0.00009 2.06819 R15 2.05922 -0.00001 -0.00008 0.00004 -0.00004 2.05918 R16 2.06015 -0.00002 0.00004 0.00006 0.00010 2.06025 R17 2.05943 0.00001 -0.00010 0.00013 0.00002 2.05945 R18 2.06139 0.00001 0.00006 -0.00005 0.00001 2.06140 R19 2.06274 0.00004 0.00012 -0.00012 0.00000 2.06274 R20 2.06056 0.00003 0.00002 0.00005 0.00007 2.06063 R21 2.05952 0.00000 0.00000 0.00000 -0.00001 2.05952 R22 2.06352 0.00004 0.00011 0.00003 0.00013 2.06365 R23 2.06116 0.00001 0.00009 -0.00010 -0.00001 2.06115 A1 1.84654 0.00002 0.00022 -0.00049 -0.00027 1.84627 A2 1.91480 -0.00002 -0.00017 -0.00037 -0.00055 1.91426 A3 1.91268 -0.00003 -0.00042 -0.00002 -0.00044 1.91224 A4 1.93139 -0.00006 0.00006 -0.00024 -0.00018 1.93120 A5 1.93347 -0.00002 0.00006 0.00011 0.00017 1.93364 A6 1.92348 0.00010 0.00024 0.00094 0.00118 1.92467 A7 1.88528 0.00034 0.00057 0.00053 0.00110 1.88638 A8 1.84366 -0.00013 -0.00507 -0.00432 -0.00964 1.83401 A9 2.34351 -0.00003 0.00105 0.02361 0.02471 2.36822 A10 1.96516 0.00017 -0.00053 0.00085 0.00010 1.96526 A11 1.87321 0.00005 0.00063 -0.00061 0.00002 1.87322 A12 1.93219 0.00005 -0.00006 -0.00018 -0.00025 1.93194 A13 1.93453 -0.00010 -0.00022 -0.00016 -0.00038 1.93414 A14 1.91382 -0.00006 -0.00019 -0.00010 -0.00029 1.91353 A15 1.90813 0.00000 -0.00031 0.00078 0.00046 1.90859 A16 1.90172 0.00005 0.00016 0.00027 0.00043 1.90216 A17 1.93281 0.00004 -0.00003 0.00000 -0.00003 1.93278 A18 1.87836 0.00010 0.00061 0.00005 0.00067 1.87903 A19 1.93583 -0.00010 -0.00011 -0.00029 -0.00040 1.93543 A20 1.90881 -0.00007 -0.00038 -0.00011 -0.00049 1.90832 A21 1.89948 0.00004 0.00009 0.00025 0.00034 1.89982 A22 1.90828 -0.00002 -0.00019 0.00009 -0.00010 1.90818 A23 1.91883 0.00004 0.00002 0.00042 0.00043 1.91926 A24 1.93289 0.00003 0.00016 0.00015 0.00031 1.93320 A25 1.91853 0.00002 -0.00007 -0.00016 -0.00024 1.91829 A26 1.90096 -0.00003 -0.00009 -0.00009 -0.00018 1.90078 A27 1.89207 -0.00003 0.00007 -0.00011 -0.00004 1.89203 A28 1.89991 -0.00003 -0.00009 -0.00021 -0.00030 1.89962 A29 1.93855 0.00001 0.00028 -0.00040 -0.00013 1.93842 A30 1.92028 0.00014 0.00040 0.00097 0.00136 1.92164 A31 1.91688 0.00003 0.00004 0.00023 0.00027 1.91716 A32 1.89083 -0.00009 -0.00028 0.00002 -0.00027 1.89057 A33 1.89706 -0.00003 -0.00014 -0.00020 -0.00033 1.89672 A34 1.89953 -0.00007 -0.00032 -0.00064 -0.00096 1.89858 A35 1.91848 0.00004 0.00007 0.00020 0.00027 1.91874 A36 1.91866 0.00016 0.00031 0.00098 0.00128 1.91995 A37 1.93917 0.00000 0.00031 -0.00029 0.00001 1.93918 A38 1.89694 -0.00008 -0.00036 -0.00026 -0.00062 1.89632 A39 1.89972 -0.00004 -0.00006 -0.00014 -0.00020 1.89952 A40 1.89010 -0.00008 -0.00029 -0.00051 -0.00079 1.88931 A41 2.92135 0.00009 0.00007 -0.00817 -0.00806 2.91329 A42 3.29821 0.00014 0.00166 0.01474 0.01643 3.31464 D1 -3.07353 -0.00002 -0.00011 0.01027 0.01017 -3.06337 D2 1.12577 0.00005 -0.00021 0.01103 0.01082 1.13660 D3 -0.98830 -0.00005 -0.00013 0.01011 0.00998 -0.97831 D4 1.04436 0.00000 -0.00034 0.00228 0.00195 1.04631 D5 -3.13723 0.00000 -0.00033 0.00253 0.00220 -3.13503 D6 -1.03714 0.00000 -0.00038 0.00226 0.00188 -1.03527 D7 3.11728 -0.00004 -0.00038 0.00143 0.00104 3.11832 D8 -1.06432 -0.00004 -0.00038 0.00167 0.00129 -1.06302 D9 1.03577 -0.00004 -0.00043 0.00140 0.00097 1.03674 D10 -1.02712 0.00004 0.00000 0.00253 0.00254 -1.02459 D11 1.07446 0.00004 0.00001 0.00278 0.00279 1.07725 D12 -3.10863 0.00004 -0.00005 0.00251 0.00246 -3.10617 D13 3.09768 -0.00003 0.00083 -0.00064 0.00019 3.09787 D14 -1.09198 -0.00004 0.00091 -0.00024 0.00067 -1.09132 D15 0.99860 -0.00002 0.00079 -0.00029 0.00051 0.99911 D16 1.06663 -0.00001 0.00063 0.00032 0.00095 1.06758 D17 -3.12303 -0.00002 0.00071 0.00071 0.00143 -3.12160 D18 -1.03244 0.00000 0.00060 0.00067 0.00127 -1.03117 D19 -1.07796 -0.00001 0.00035 -0.00030 0.00005 -1.07791 D20 1.01556 -0.00002 0.00043 0.00009 0.00053 1.01609 D21 3.10615 0.00000 0.00032 0.00005 0.00037 3.10652 D22 -1.00679 -0.00001 -0.00128 0.00059 -0.00069 -1.00748 D23 1.08058 0.00001 -0.00149 0.00101 -0.00048 1.08010 D24 -3.11064 0.00001 -0.00145 0.00083 -0.00062 -3.11127 D25 1.02421 -0.00002 -0.00123 0.00005 -0.00118 1.02303 D26 3.11158 0.00000 -0.00144 0.00047 -0.00097 3.11061 D27 -1.07965 0.00000 -0.00140 0.00029 -0.00112 -1.08076 D28 -3.11561 -0.00004 -0.00095 0.00047 -0.00048 -3.11609 D29 -1.02824 -0.00001 -0.00116 0.00089 -0.00027 -1.02851 D30 1.06372 -0.00002 -0.00112 0.00071 -0.00042 1.06330 D31 -1.87357 -0.00004 -0.01247 0.01130 -0.00105 -1.87462 D32 1.82978 -0.00006 -0.00215 -0.02872 -0.03099 1.79880 D33 0.40827 -0.00002 0.00880 -0.04281 -0.03383 0.37444 D34 2.49642 -0.00002 0.00892 -0.04340 -0.03431 2.46211 D35 -1.67431 0.00001 0.00893 -0.04328 -0.03419 -1.70849 D36 3.10259 0.00000 0.00232 -0.00423 -0.00208 3.10051 D37 -1.09245 -0.00001 0.00244 -0.00483 -0.00256 -1.09501 D38 1.02001 0.00002 0.00245 -0.00471 -0.00244 1.01758 D39 -2.70405 0.00001 -0.01303 0.03316 0.02023 -2.68382 D40 -0.61847 0.00001 -0.01313 0.03306 0.02003 -0.59844 D41 1.46822 -0.00001 -0.01305 0.03303 0.02009 1.48831 D42 1.05836 -0.00001 -0.00154 -0.00702 -0.00866 1.04970 D43 -3.13925 -0.00001 -0.00164 -0.00712 -0.00886 3.13508 D44 -1.05255 -0.00002 -0.00155 -0.00715 -0.00880 -1.06136 Item Value Threshold Converged? Maximum Force 0.000394 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.087603 0.000006 NO RMS Displacement 0.021687 0.000004 NO Predicted change in Energy=-3.948018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559725 -0.001021 -0.036299 2 8 0 -0.698896 -0.011292 -1.170869 3 1 0 0.192379 -0.234010 -0.869328 4 8 0 1.927796 -0.182235 -0.055748 5 6 0 2.405092 1.123764 -0.292108 6 1 0 1.540604 1.753998 -0.488689 7 1 0 2.945008 1.502079 0.581270 8 1 0 3.072532 1.142950 -1.159067 9 6 0 2.966776 -1.107010 0.160733 10 1 0 3.565074 -0.820959 1.031311 11 1 0 2.511993 -2.078072 0.339793 12 1 0 3.622070 -1.169549 -0.713609 13 6 0 -2.957828 0.240841 -0.580404 14 1 0 -3.230574 -0.555288 -1.272625 15 1 0 -3.687725 0.270735 0.228901 16 1 0 -2.988361 1.188874 -1.117057 17 6 0 -1.148629 1.123453 0.910714 18 1 0 -1.821334 1.179981 1.767578 19 1 0 -0.136033 0.951367 1.280209 20 1 0 -1.172741 2.078118 0.384323 21 6 0 -1.481514 -1.347666 0.676525 22 1 0 -1.751064 -2.148609 -0.011663 23 1 0 -0.464750 -1.522317 1.034619 24 1 0 -2.155444 -1.378131 1.533584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424213 0.000000 3 H 1.953993 0.966903 0.000000 4 O 3.492280 2.858711 1.917359 0.000000 5 C 4.129207 3.419841 2.659479 1.410429 0.000000 6 H 3.591210 2.932061 2.432030 2.021473 1.087740 7 H 4.788875 4.317212 3.563034 2.068194 1.094268 8 H 4.901742 3.944120 3.205503 2.069745 1.094286 9 C 4.663823 4.051039 3.085521 1.407676 2.344548 10 H 5.298647 4.866888 3.915611 2.066481 2.622774 11 H 4.586335 4.106517 3.200491 2.022853 3.265345 12 H 5.354924 4.496820 3.558408 2.068365 2.630206 13 C 1.519618 2.348402 3.198869 4.931894 5.442754 14 H 2.151151 2.591463 3.461571 5.313073 5.961657 15 H 2.161611 3.312399 4.063997 5.640947 6.174262 16 H 2.150555 2.585526 3.493290 5.212957 5.456566 17 C 1.526524 2.413067 2.609512 3.478974 3.751761 18 H 2.171905 3.363550 3.606616 4.385901 4.701929 19 H 2.160355 2.692826 2.476586 2.707255 2.993195 20 H 2.156269 2.647411 2.963297 3.862148 3.764205 21 C 1.525676 2.410653 2.536101 3.676663 4.706582 22 H 2.156236 2.649328 2.859764 4.171640 5.297235 23 H 2.158744 2.683691 2.390934 2.951101 4.122855 24 H 2.171600 3.362119 3.548981 4.541915 5.512814 6 7 8 9 10 6 H 0.000000 7 H 1.783431 0.000000 8 H 1.780334 1.781575 0.000000 9 C 3.262067 2.642853 2.610627 0.000000 10 H 3.610995 2.446125 2.982833 1.094391 0.000000 11 H 4.039151 3.614318 3.596632 1.087130 1.779751 12 H 3.595861 3.045115 2.418279 1.094438 1.780312 13 C 4.746993 6.146843 6.124858 6.121023 6.802448 14 H 5.358311 6.768124 6.528863 6.384831 7.180497 15 H 5.481827 6.755258 6.956168 6.795970 7.378262 16 H 4.607140 6.179586 6.061212 6.509032 7.183483 17 C 3.096432 4.124288 4.701337 4.740675 5.100419 18 H 4.089360 4.922305 5.702327 5.544211 5.793034 19 H 2.565995 3.206964 4.035054 3.888132 4.111118 20 H 2.868701 4.162508 4.612910 5.227871 5.591971 21 C 4.484556 5.265379 5.505624 4.484556 5.086388 22 H 5.127667 5.977641 5.951300 4.834529 5.577793 23 H 4.132330 4.580278 4.942495 3.565323 4.090403 24 H 5.249818 5.934402 6.398277 5.309931 5.769493 11 12 13 14 15 11 H 0.000000 12 H 1.779703 0.000000 13 C 6.011910 6.730676 0.000000 14 H 6.155959 6.902793 1.089671 0.000000 15 H 6.630662 7.509716 1.090237 1.773663 0.000000 16 H 6.561192 7.030130 1.089814 1.767759 1.773045 17 C 4.896516 5.536773 2.505122 3.452483 2.763875 18 H 5.606353 6.427070 2.772475 3.773586 2.584119 19 H 4.132061 4.753624 3.453875 4.285225 3.766035 20 H 5.554562 5.894320 2.737301 3.730279 3.100956 21 C 4.073693 5.292520 2.506537 2.736102 2.772535 22 H 4.278101 5.506529 2.736643 2.513492 3.108336 23 H 3.106870 4.459018 3.454340 3.729384 3.775154 24 H 4.868267 6.202665 2.780977 3.115731 2.601700 16 17 18 19 20 16 H 0.000000 17 C 2.738749 0.000000 18 H 3.111776 1.090845 0.000000 19 H 3.733506 1.091554 1.769189 0.000000 20 H 2.518208 1.090437 1.772207 1.773962 0.000000 21 C 3.452761 2.504413 2.773963 2.731356 3.452060 22 H 3.727142 3.452549 3.774936 3.726541 4.284446 23 H 4.283559 2.735533 3.111263 2.507485 3.726562 24 H 3.782745 2.767593 2.590428 3.093345 3.772554 21 22 23 24 21 C 0.000000 22 H 1.089848 0.000000 23 H 1.092037 1.772443 0.000000 24 H 1.090715 1.773400 1.768673 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547916 -0.034903 -0.004021 2 8 0 -0.691393 0.182483 -1.120934 3 1 0 0.207907 -0.059670 -0.861085 4 8 0 1.943611 -0.093173 -0.047158 5 6 0 2.376261 1.249256 -0.050044 6 1 0 1.490541 1.874908 -0.135116 7 1 0 2.906476 1.486606 0.877295 8 1 0 3.039505 1.442291 -0.898753 9 6 0 3.013611 -1.006296 0.006302 10 1 0 3.605238 -0.857289 0.914853 11 1 0 2.592092 -2.008368 0.011491 12 1 0 3.667411 -0.892790 -0.864018 13 6 0 -2.955289 0.251619 -0.500457 14 1 0 -3.203899 -0.419643 -1.322030 15 1 0 -3.682801 0.114886 0.299948 16 1 0 -3.019358 1.277426 -0.862823 17 6 0 -1.171038 0.919446 1.126225 18 1 0 -1.842103 0.802503 1.978245 19 1 0 -0.151922 0.719270 1.462115 20 1 0 -1.228874 1.950196 0.775138 21 6 0 -1.422269 -1.482194 0.462076 22 1 0 -1.667510 -2.158792 -0.356363 23 1 0 -0.398943 -1.682758 0.786302 24 1 0 -2.091660 -1.684811 1.299048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2367906 0.8793101 0.8180964 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0876959198 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006840 -0.000055 -0.000658 Ang= -0.79 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679205051 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0055 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 0.000244662 -0.000059265 -0.000218147 2 8 -0.000207202 0.000043038 0.000022494 3 1 0.000055316 -0.000009120 0.000064680 4 8 0.000150769 0.000052358 -0.000086384 5 6 0.000013675 -0.000048491 0.000004848 6 1 -0.000037570 0.000033596 -0.000018457 7 1 0.000011575 0.000041035 -0.000004942 8 1 -0.000060428 -0.000008600 0.000024032 9 6 -0.000014473 -0.000037322 0.000019256 10 1 0.000000291 -0.000063798 -0.000005505 11 1 0.000016595 0.000013848 -0.000012517 12 1 -0.000039566 0.000017586 0.000061186 13 6 -0.000082077 0.000019283 0.000033743 14 1 0.000013085 0.000012833 -0.000007886 15 1 0.000040992 -0.000002138 -0.000024886 16 1 -0.000021419 -0.000004394 -0.000015090 17 6 -0.000054057 0.000114049 0.000038681 18 1 0.000002030 0.000040507 0.000037700 19 1 0.000012903 -0.000047189 0.000051186 20 1 -0.000002966 0.000012795 -0.000013676 21 6 -0.000014869 -0.000080664 0.000012377 22 1 -0.000022817 -0.000017502 0.000018013 23 1 0.000019899 -0.000005998 0.000000474 24 1 -0.000024348 -0.000016450 0.000018818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244662 RMS 0.000060967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000154269 RMS 0.000040464 Search for a local minimum. Step number 50 out of a maximum of 119 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 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 49 50 DE= -4.38D-06 DEPred=-3.95D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 1.6818D-01 2.5718D-01 Trust test= 1.11D+00 RLast= 8.57D-02 DXMaxT set to 1.68D-01 ITU= 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00026 0.00244 0.00368 0.00389 0.00465 Eigenvalues --- 0.00525 0.00649 0.00805 0.00902 0.01271 Eigenvalues --- 0.02020 0.02586 0.03542 0.05602 0.05661 Eigenvalues --- 0.05671 0.05697 0.05734 0.05825 0.06645 Eigenvalues --- 0.06986 0.07630 0.07747 0.07993 0.08287 Eigenvalues --- 0.12928 0.12948 0.14634 0.15546 0.15892 Eigenvalues --- 0.15981 0.15999 0.16001 0.16002 0.16055 Eigenvalues --- 0.16076 0.16115 0.16158 0.16179 0.16788 Eigenvalues --- 0.17195 0.17814 0.19928 0.20693 0.29679 Eigenvalues --- 0.30366 0.31611 0.32437 0.34412 0.34431 Eigenvalues --- 0.34513 0.34589 0.34603 0.34668 0.34695 Eigenvalues --- 0.34762 0.34797 0.34832 0.34892 0.35184 Eigenvalues --- 0.35268 0.38251 0.38533 0.40161 0.42139 Eigenvalues --- 0.50663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 RFO step: Lambda=-3.92172605D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96883 0.02929 0.00529 -0.00341 Iteration 1 RMS(Cart)= 0.00261898 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69137 -0.00012 0.00001 -0.00050 -0.00050 2.69088 R2 2.87166 0.00005 0.00001 0.00021 0.00022 2.87188 R3 2.88471 0.00015 -0.00002 0.00035 0.00034 2.88505 R4 2.88311 0.00013 -0.00002 0.00030 0.00028 2.88339 R5 1.82718 0.00010 -0.00002 0.00021 0.00020 1.82738 R6 3.62328 0.00003 0.00013 0.00146 0.00159 3.62488 R7 2.66532 -0.00001 -0.00002 -0.00008 -0.00009 2.66523 R8 2.66012 0.00003 0.00000 0.00000 0.00000 2.66013 R9 2.05553 0.00005 -0.00001 0.00007 0.00006 2.05559 R10 2.06787 0.00002 0.00000 0.00005 0.00005 2.06792 R11 2.06790 -0.00006 0.00002 -0.00016 -0.00014 2.06776 R12 2.06810 -0.00002 0.00001 -0.00001 0.00000 2.06810 R13 2.05438 -0.00002 0.00000 -0.00007 -0.00007 2.05431 R14 2.06819 -0.00007 0.00003 -0.00016 -0.00014 2.06805 R15 2.05918 -0.00001 0.00001 0.00001 0.00002 2.05920 R16 2.06025 -0.00005 0.00001 -0.00009 -0.00008 2.06017 R17 2.05945 0.00000 0.00000 0.00005 0.00005 2.05950 R18 2.06140 0.00003 0.00000 0.00000 0.00000 2.06140 R19 2.06274 0.00004 0.00000 0.00010 0.00010 2.06284 R20 2.06063 0.00002 -0.00001 0.00005 0.00004 2.06067 R21 2.05952 0.00001 -0.00001 0.00001 0.00000 2.05952 R22 2.06365 0.00002 0.00000 0.00005 0.00005 2.06370 R23 2.06115 0.00003 0.00000 0.00000 0.00001 2.06116 A1 1.84627 -0.00002 0.00001 0.00023 0.00024 1.84652 A2 1.91426 0.00002 0.00003 0.00015 0.00018 1.91443 A3 1.91224 0.00002 0.00001 0.00036 0.00037 1.91261 A4 1.93120 -0.00002 0.00000 -0.00031 -0.00030 1.93090 A5 1.93364 -0.00002 -0.00001 -0.00034 -0.00035 1.93329 A6 1.92467 0.00002 -0.00004 -0.00007 -0.00011 1.92455 A7 1.88638 0.00005 -0.00005 -0.00012 -0.00017 1.88621 A8 1.83401 -0.00009 0.00036 -0.00201 -0.00163 1.83238 A9 2.36822 -0.00006 -0.00094 -0.00045 -0.00139 2.36683 A10 1.96526 0.00015 0.00002 0.00113 0.00116 1.96642 A11 1.87322 0.00000 -0.00002 -0.00026 -0.00028 1.87294 A12 1.93194 0.00007 -0.00001 0.00030 0.00029 1.93223 A13 1.93414 -0.00004 0.00004 -0.00010 -0.00007 1.93408 A14 1.91353 -0.00002 -0.00001 0.00004 0.00003 1.91357 A15 1.90859 -0.00001 0.00000 -0.00008 -0.00008 1.90851 A16 1.90216 0.00000 0.00000 0.00009 0.00009 1.90225 A17 1.93278 0.00008 -0.00002 0.00033 0.00031 1.93309 A18 1.87903 0.00000 -0.00002 -0.00016 -0.00018 1.87885 A19 1.93543 -0.00002 0.00003 -0.00004 0.00000 1.93543 A20 1.90832 -0.00004 0.00000 -0.00009 -0.00009 1.90823 A21 1.89982 -0.00002 0.00000 -0.00004 -0.00004 1.89978 A22 1.90818 0.00000 0.00000 -0.00001 0.00000 1.90818 A23 1.91926 -0.00001 0.00000 -0.00002 -0.00002 1.91925 A24 1.93320 -0.00002 0.00001 -0.00001 0.00000 1.93320 A25 1.91829 0.00004 -0.00002 0.00017 0.00015 1.91844 A26 1.90078 0.00002 -0.00001 0.00006 0.00006 1.90083 A27 1.89203 -0.00002 0.00001 -0.00019 -0.00019 1.89184 A28 1.89962 0.00000 0.00001 -0.00001 0.00000 1.89962 A29 1.93842 0.00007 0.00000 0.00014 0.00014 1.93856 A30 1.92164 -0.00003 0.00001 -0.00002 -0.00001 1.92163 A31 1.91716 -0.00001 -0.00002 -0.00014 -0.00016 1.91700 A32 1.89057 -0.00003 -0.00001 -0.00009 -0.00009 1.89047 A33 1.89672 -0.00002 0.00001 -0.00002 -0.00001 1.89671 A34 1.89858 0.00003 0.00001 0.00013 0.00014 1.89872 A35 1.91874 0.00003 -0.00003 0.00007 0.00004 1.91879 A36 1.91995 0.00000 -0.00001 0.00010 0.00009 1.92004 A37 1.93918 0.00001 0.00001 -0.00013 -0.00011 1.93907 A38 1.89632 -0.00001 0.00001 0.00002 0.00003 1.89635 A39 1.89952 -0.00003 0.00001 -0.00012 -0.00011 1.89941 A40 1.88931 0.00000 0.00000 0.00006 0.00006 1.88937 A41 2.91329 0.00007 0.00013 0.00138 0.00151 2.91480 A42 3.31464 0.00005 -0.00059 0.00191 0.00132 3.31596 D1 -3.06337 -0.00001 -0.00042 0.00048 0.00006 -3.06330 D2 1.13660 0.00001 -0.00044 0.00063 0.00019 1.13679 D3 -0.97831 -0.00003 -0.00041 0.00040 -0.00002 -0.97833 D4 1.04631 0.00000 -0.00009 0.00004 -0.00005 1.04626 D5 -3.13503 0.00000 -0.00009 0.00009 0.00000 -3.13503 D6 -1.03527 0.00000 -0.00009 0.00018 0.00010 -1.03517 D7 3.11832 0.00000 -0.00005 0.00019 0.00014 3.11846 D8 -1.06302 0.00000 -0.00005 0.00025 0.00020 -1.06282 D9 1.03674 0.00000 -0.00005 0.00034 0.00029 1.03703 D10 -1.02459 -0.00001 -0.00010 -0.00035 -0.00046 -1.02504 D11 1.07725 -0.00001 -0.00011 -0.00029 -0.00040 1.07685 D12 -3.10617 0.00000 -0.00010 -0.00020 -0.00031 -3.10648 D13 3.09787 -0.00003 -0.00021 -0.00189 -0.00210 3.09577 D14 -1.09132 -0.00004 -0.00021 -0.00192 -0.00213 -1.09345 D15 0.99911 -0.00004 -0.00021 -0.00186 -0.00207 0.99704 D16 1.06758 -0.00001 -0.00024 -0.00209 -0.00232 1.06526 D17 -3.12160 -0.00002 -0.00024 -0.00212 -0.00236 -3.12396 D18 -1.03117 -0.00001 -0.00024 -0.00206 -0.00229 -1.03347 D19 -1.07791 0.00002 -0.00020 -0.00139 -0.00159 -1.07951 D20 1.01609 0.00000 -0.00021 -0.00142 -0.00163 1.01446 D21 3.10652 0.00001 -0.00020 -0.00136 -0.00156 3.10495 D22 -1.00748 0.00001 0.00011 -0.00125 -0.00113 -1.00861 D23 1.08010 0.00002 0.00010 -0.00111 -0.00101 1.07909 D24 -3.11127 0.00002 0.00011 -0.00106 -0.00095 -3.11222 D25 1.02303 -0.00001 0.00013 -0.00094 -0.00082 1.02221 D26 3.11061 0.00000 0.00012 -0.00081 -0.00069 3.10992 D27 -1.08076 0.00000 0.00012 -0.00076 -0.00064 -1.08140 D28 -3.11609 -0.00003 0.00010 -0.00162 -0.00152 -3.11761 D29 -1.02851 -0.00002 0.00009 -0.00148 -0.00140 -1.02991 D30 1.06330 -0.00002 0.00009 -0.00143 -0.00134 1.06196 D31 -1.87462 -0.00001 0.00003 -0.00137 -0.00134 -1.87596 D32 1.79880 -0.00003 0.00104 0.00278 0.00383 1.80263 D33 0.37444 -0.00001 0.00111 0.00175 0.00285 0.37729 D34 2.46211 0.00001 0.00108 0.00182 0.00289 2.46499 D35 -1.70849 0.00003 0.00109 0.00207 0.00316 -1.70534 D36 3.10051 -0.00002 -0.00007 -0.00059 -0.00065 3.09986 D37 -1.09501 0.00000 -0.00010 -0.00053 -0.00062 -1.09562 D38 1.01758 0.00002 -0.00008 -0.00027 -0.00035 1.01723 D39 -2.68382 0.00003 -0.00052 -0.00231 -0.00284 -2.68666 D40 -0.59844 0.00003 -0.00055 -0.00232 -0.00288 -0.60132 D41 1.48831 0.00001 -0.00053 -0.00245 -0.00299 1.48532 D42 1.04970 0.00002 0.00051 0.00132 0.00184 1.05154 D43 3.13508 0.00002 0.00049 0.00130 0.00180 3.13688 D44 -1.06136 0.00000 0.00050 0.00117 0.00168 -1.05967 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.009426 0.000006 NO RMS Displacement 0.002620 0.000004 NO Predicted change in Energy=-5.996290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559819 -0.001044 -0.036022 2 8 0 -0.697578 -0.011356 -1.169189 3 1 0 0.193297 -0.234208 -0.866239 4 8 0 1.929830 -0.182031 -0.053079 5 6 0 2.405422 1.124047 -0.292130 6 1 0 1.539628 1.753355 -0.486087 7 1 0 2.948296 1.503649 0.578890 8 1 0 3.069465 1.142979 -1.161607 9 6 0 2.969098 -1.107327 0.159782 10 1 0 3.570062 -0.822480 1.028916 11 1 0 2.514328 -2.078276 0.339275 12 1 0 3.621846 -1.169446 -0.716403 13 6 0 -2.957398 0.240889 -0.581761 14 1 0 -3.229336 -0.555198 -1.274364 15 1 0 -3.688187 0.270775 0.226680 16 1 0 -2.987426 1.188892 -1.118548 17 6 0 -1.150246 1.123587 0.911750 18 1 0 -1.825406 1.181473 1.766589 19 1 0 -0.138943 0.950481 1.284452 20 1 0 -1.171725 2.077940 0.384638 21 6 0 -1.483115 -1.347678 0.677299 22 1 0 -1.752988 -2.148625 -0.010762 23 1 0 -0.466717 -1.523126 1.036121 24 1 0 -2.157684 -1.377270 1.533890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423950 0.000000 3 H 1.953725 0.967006 0.000000 4 O 3.494381 2.859739 1.918202 0.000000 5 C 4.129716 3.418623 2.658562 1.410381 0.000000 6 H 3.589853 2.930175 2.430541 2.021255 1.087771 7 H 4.792214 4.317802 3.563504 2.068375 1.094297 8 H 4.899592 3.939944 3.202535 2.069602 1.094214 9 C 4.666185 4.051151 3.085469 1.407678 2.345418 10 H 5.303257 4.868505 3.916659 2.066700 2.624979 11 H 4.588509 4.106576 3.200162 2.022702 3.265794 12 H 5.355160 4.494843 3.556974 2.068310 2.630553 13 C 1.519733 2.348507 3.198988 4.933899 5.442765 14 H 2.151247 2.591645 3.461795 5.314865 5.961136 15 H 2.161677 3.312369 4.063914 5.643174 6.174893 16 H 2.150784 2.585839 3.493691 5.214793 5.456188 17 C 1.526702 2.413154 2.609590 3.481724 3.753945 18 H 2.172162 3.363574 3.607090 4.390004 4.705479 19 H 2.160542 2.693985 2.477769 2.711345 2.998254 20 H 2.156327 2.646574 2.962095 3.862475 3.763497 21 C 1.525822 2.410881 2.536273 3.679726 4.708496 22 H 2.156399 2.650239 2.860919 4.175216 5.299238 23 H 2.158957 2.683680 2.390794 2.954375 4.125646 24 H 2.171650 3.362182 3.548848 4.544759 5.514786 6 7 8 9 10 6 H 0.000000 7 H 1.783501 0.000000 8 H 1.780249 1.781599 0.000000 9 C 3.262519 2.644480 2.611516 0.000000 10 H 3.612869 2.449487 2.985300 1.094391 0.000000 11 H 4.038894 3.616065 3.596847 1.087095 1.779664 12 H 3.596032 3.045798 2.418810 1.094367 1.780226 13 C 4.745519 6.149707 6.121525 6.122983 6.806818 14 H 5.356661 6.770269 6.524678 6.386094 7.183896 15 H 5.480523 6.759211 6.953700 6.798755 7.383831 16 H 4.605741 6.181680 6.057219 6.510524 7.187341 17 C 3.096124 4.129563 4.701612 4.744621 5.107075 18 H 4.089628 4.929773 5.703997 5.550469 5.802678 19 H 2.568465 3.214787 4.039077 3.893504 4.118908 20 H 2.866174 4.164387 4.610068 5.229044 5.595719 21 C 4.484066 5.270404 5.505537 4.488629 5.092550 22 H 5.127641 5.982379 5.951063 4.838541 5.583409 23 H 4.132537 4.586146 4.943957 3.570110 4.097139 24 H 5.248927 5.939928 6.398472 5.314596 5.776665 11 12 13 14 15 11 H 0.000000 12 H 1.779614 0.000000 13 C 6.013869 6.730054 0.000000 14 H 6.157376 6.901255 1.089680 0.000000 15 H 6.633394 7.510008 1.090194 1.773671 0.000000 16 H 6.562693 7.028938 1.089840 1.767667 1.773032 17 C 4.899874 5.539111 2.505101 3.452539 2.763648 18 H 5.612173 6.431534 2.771435 3.772855 2.582758 19 H 4.136010 4.758261 3.453977 4.285456 3.765370 20 H 5.555464 5.893737 2.738122 3.730880 3.102156 21 C 4.077694 5.294790 2.506449 2.736110 2.772145 22 H 4.282226 5.508680 2.736132 2.513027 3.107229 23 H 3.111337 4.462374 3.454385 3.729247 3.775068 24 H 4.873008 6.205641 2.780999 3.116172 2.601401 16 17 18 19 20 16 H 0.000000 17 C 2.738906 0.000000 18 H 3.110363 1.090844 0.000000 19 H 3.734314 1.091607 1.769173 0.000000 20 H 2.519275 1.090458 1.772214 1.774110 0.000000 21 C 3.452855 2.504580 2.774945 2.730745 3.452170 22 H 3.726935 3.452781 3.775417 3.726550 4.284631 23 H 4.283878 2.736378 3.113595 2.507555 3.726814 24 H 3.782735 2.766997 2.590699 3.091271 3.772449 21 22 23 24 21 C 0.000000 22 H 1.089851 0.000000 23 H 1.092062 1.772485 0.000000 24 H 1.090718 1.773335 1.768733 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548335 -0.035002 -0.004346 2 8 0 -0.690280 0.181995 -1.119823 3 1 0 0.208612 -0.060468 -0.858471 4 8 0 1.945327 -0.093255 -0.044687 5 6 0 2.376205 1.249684 -0.050390 6 1 0 1.489203 1.873870 -0.133246 7 1 0 2.909213 1.488990 0.874878 8 1 0 3.036139 1.442681 -0.901590 9 6 0 3.015652 -1.006193 0.005390 10 1 0 3.609872 -0.857851 0.912356 11 1 0 2.594186 -2.008246 0.011147 12 1 0 3.666979 -0.892155 -0.866624 13 6 0 -2.955149 0.251749 -0.502580 14 1 0 -3.202836 -0.419525 -1.324435 15 1 0 -3.683639 0.115234 0.296913 16 1 0 -3.018718 1.277505 -0.865261 17 6 0 -1.173147 0.919523 1.126553 18 1 0 -1.846808 0.804303 1.976757 19 1 0 -0.155306 0.717839 1.465565 20 1 0 -1.228348 1.950120 0.774529 21 6 0 -1.424183 -1.482337 0.462496 22 1 0 -1.669626 -2.159119 -0.355733 23 1 0 -0.401221 -1.683726 0.787445 24 1 0 -2.094327 -1.683921 1.299119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362212 0.8786541 0.8175079 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0206568708 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000120 -0.000026 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679205682 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0055 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 0.000049712 -0.000023600 -0.000016637 2 8 -0.000036407 -0.000009840 0.000019138 3 1 -0.000001058 0.000010177 0.000009726 4 8 -0.000009610 -0.000010783 -0.000063705 5 6 0.000048588 -0.000074273 0.000043153 6 1 -0.000011900 0.000036220 -0.000009356 7 1 0.000004050 0.000016866 -0.000014744 8 1 -0.000020273 0.000001788 -0.000007539 9 6 0.000004900 0.000062603 0.000023920 10 1 -0.000011606 -0.000032641 -0.000005274 11 1 0.000009125 -0.000005280 -0.000008139 12 1 -0.000013240 0.000012164 0.000020693 13 6 -0.000022927 0.000023687 -0.000025678 14 1 0.000012252 0.000008477 0.000000169 15 1 0.000027506 -0.000006101 -0.000009604 16 1 -0.000009289 -0.000007018 0.000003279 17 6 -0.000014428 0.000055880 -0.000009934 18 1 0.000001953 0.000024404 0.000029769 19 1 0.000005968 -0.000023271 0.000025474 20 1 -0.000000544 0.000001451 -0.000002072 21 6 0.000006408 -0.000033194 -0.000029680 22 1 -0.000010868 -0.000016931 0.000011801 23 1 0.000007223 0.000002563 -0.000002934 24 1 -0.000015534 -0.000013347 0.000018172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074273 RMS 0.000023873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000068098 RMS 0.000018065 Search for a local minimum. Step number 51 out of a maximum of 119 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 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 DE= -6.31D-07 DEPred=-6.00D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.19D-02 DXMaxT set to 1.68D-01 ITU= 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00022 0.00285 0.00349 0.00375 0.00461 Eigenvalues --- 0.00534 0.00652 0.00793 0.00895 0.01228 Eigenvalues --- 0.01869 0.02683 0.03761 0.05579 0.05662 Eigenvalues --- 0.05673 0.05696 0.05746 0.05815 0.06637 Eigenvalues --- 0.06775 0.07624 0.07674 0.07997 0.08197 Eigenvalues --- 0.12757 0.13608 0.15326 0.15548 0.15912 Eigenvalues --- 0.15951 0.15988 0.16001 0.16002 0.16053 Eigenvalues --- 0.16071 0.16156 0.16177 0.16470 0.16766 Eigenvalues --- 0.16974 0.18619 0.19626 0.20701 0.29378 Eigenvalues --- 0.30375 0.31149 0.32555 0.34414 0.34430 Eigenvalues --- 0.34443 0.34588 0.34603 0.34645 0.34687 Eigenvalues --- 0.34758 0.34801 0.34833 0.34899 0.35189 Eigenvalues --- 0.35243 0.36797 0.38536 0.39497 0.42053 Eigenvalues --- 0.50540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.02525656D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08955 0.03617 -0.05062 -0.00719 -0.06791 Iteration 1 RMS(Cart)= 0.00483165 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00003585 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69088 -0.00003 0.00001 -0.00019 -0.00018 2.69069 R2 2.87188 0.00001 0.00005 0.00009 0.00013 2.87201 R3 2.88505 0.00007 -0.00003 0.00019 0.00015 2.88520 R4 2.88339 0.00005 -0.00003 0.00005 0.00003 2.88341 R5 1.82738 -0.00001 0.00004 -0.00017 -0.00013 1.82724 R6 3.62488 -0.00001 0.00017 -0.00220 -0.00203 3.62285 R7 2.66523 -0.00001 -0.00001 -0.00017 -0.00018 2.66505 R8 2.66013 -0.00003 -0.00001 -0.00009 -0.00010 2.66002 R9 2.05559 0.00003 0.00000 0.00007 0.00007 2.05566 R10 2.06792 0.00000 0.00002 0.00002 0.00003 2.06796 R11 2.06776 -0.00001 -0.00002 -0.00001 -0.00003 2.06773 R12 2.06810 -0.00002 0.00002 0.00000 0.00003 2.06813 R13 2.05431 0.00000 -0.00001 0.00002 0.00001 2.05432 R14 2.06805 -0.00003 0.00000 -0.00001 0.00000 2.06805 R15 2.05920 -0.00001 0.00001 0.00003 0.00004 2.05924 R16 2.06017 -0.00003 0.00000 -0.00002 -0.00002 2.06015 R17 2.05950 -0.00001 0.00003 0.00003 0.00005 2.05955 R18 2.06140 0.00002 -0.00001 0.00008 0.00007 2.06147 R19 2.06284 0.00002 -0.00001 -0.00001 -0.00002 2.06282 R20 2.06067 0.00000 0.00001 -0.00007 -0.00006 2.06060 R21 2.05952 0.00001 0.00000 -0.00004 -0.00004 2.05948 R22 2.06370 0.00001 0.00000 -0.00006 -0.00005 2.06365 R23 2.06116 0.00002 -0.00002 0.00007 0.00005 2.06121 A1 1.84652 -0.00002 -0.00005 -0.00030 -0.00035 1.84617 A2 1.91443 0.00001 -0.00002 -0.00010 -0.00012 1.91431 A3 1.91261 0.00000 0.00005 -0.00002 0.00004 1.91265 A4 1.93090 0.00000 -0.00006 0.00010 0.00003 1.93093 A5 1.93329 0.00000 -0.00002 0.00011 0.00009 1.93338 A6 1.92455 0.00001 0.00009 0.00018 0.00028 1.92483 A7 1.88621 0.00004 0.00001 0.00049 0.00051 1.88672 A8 1.83238 0.00003 -0.00040 0.00166 0.00117 1.83355 A9 2.36683 0.00002 0.00272 0.00231 0.00499 2.37182 A10 1.96642 -0.00005 0.00022 -0.00015 -0.00001 1.96641 A11 1.87294 0.00003 -0.00014 -0.00003 -0.00017 1.87277 A12 1.93223 0.00004 0.00000 0.00029 0.00029 1.93251 A13 1.93408 -0.00002 0.00000 0.00008 0.00008 1.93415 A14 1.91357 -0.00002 -0.00001 -0.00018 -0.00018 1.91338 A15 1.90851 -0.00002 0.00012 -0.00018 -0.00007 1.90844 A16 1.90225 -0.00001 0.00004 0.00001 0.00005 1.90230 A17 1.93309 0.00003 0.00002 0.00024 0.00027 1.93336 A18 1.87885 0.00001 -0.00004 -0.00003 -0.00007 1.87878 A19 1.93543 -0.00002 -0.00002 0.00010 0.00008 1.93550 A20 1.90823 -0.00002 -0.00001 -0.00022 -0.00023 1.90800 A21 1.89978 0.00000 0.00003 0.00000 0.00002 1.89980 A22 1.90818 0.00000 0.00002 -0.00009 -0.00007 1.90811 A23 1.91925 -0.00001 0.00006 0.00003 0.00009 1.91934 A24 1.93320 -0.00002 0.00002 -0.00004 -0.00003 1.93317 A25 1.91844 0.00002 -0.00001 0.00005 0.00004 1.91848 A26 1.90083 0.00001 -0.00001 0.00001 0.00000 1.90083 A27 1.89184 0.00000 -0.00003 -0.00005 -0.00009 1.89175 A28 1.89962 0.00000 -0.00002 0.00001 -0.00001 1.89961 A29 1.93856 0.00004 -0.00006 0.00040 0.00034 1.93890 A30 1.92163 -0.00002 0.00012 0.00006 0.00018 1.92181 A31 1.91700 -0.00001 0.00001 -0.00027 -0.00026 1.91674 A32 1.89047 -0.00002 0.00000 -0.00019 -0.00019 1.89029 A33 1.89671 -0.00002 -0.00002 -0.00001 -0.00003 1.89668 A34 1.89872 0.00001 -0.00006 0.00001 -0.00004 1.89867 A35 1.91879 0.00003 0.00002 -0.00007 -0.00005 1.91874 A36 1.92004 -0.00001 0.00012 0.00006 0.00018 1.92022 A37 1.93907 0.00001 -0.00006 0.00011 0.00005 1.93912 A38 1.89635 0.00000 -0.00001 0.00004 0.00003 1.89639 A39 1.89941 -0.00002 -0.00002 -0.00015 -0.00017 1.89924 A40 1.88937 0.00000 -0.00005 0.00000 -0.00005 1.88932 A41 2.91480 0.00001 -0.00094 0.00130 0.00037 2.91517 A42 3.31596 0.00002 0.00185 0.00049 0.00234 3.31830 D1 -3.06330 -0.00002 0.00126 -0.00106 0.00020 -3.06310 D2 1.13679 0.00000 0.00137 -0.00096 0.00042 1.13721 D3 -0.97833 -0.00002 0.00124 -0.00111 0.00013 -0.97820 D4 1.04626 0.00000 0.00029 -0.00013 0.00016 1.04641 D5 -3.13503 -0.00001 0.00033 -0.00013 0.00020 -3.13483 D6 -1.03517 0.00000 0.00030 -0.00012 0.00018 -1.03499 D7 3.11846 -0.00001 0.00021 -0.00038 -0.00017 3.11829 D8 -1.06282 -0.00001 0.00025 -0.00038 -0.00013 -1.06296 D9 1.03703 -0.00001 0.00022 -0.00036 -0.00014 1.03689 D10 -1.02504 0.00001 0.00027 0.00000 0.00027 -1.02478 D11 1.07685 0.00000 0.00030 0.00000 0.00031 1.07716 D12 -3.10648 0.00000 0.00028 0.00001 0.00029 -3.10618 D13 3.09577 -0.00001 -0.00040 -0.00076 -0.00116 3.09461 D14 -1.09345 -0.00002 -0.00035 -0.00070 -0.00105 -1.09450 D15 0.99704 -0.00002 -0.00035 -0.00082 -0.00116 0.99588 D16 1.06526 0.00001 -0.00029 -0.00039 -0.00068 1.06457 D17 -3.12396 0.00000 -0.00025 -0.00034 -0.00058 -3.12454 D18 -1.03347 0.00000 -0.00024 -0.00045 -0.00069 -1.03416 D19 -1.07951 0.00000 -0.00028 -0.00073 -0.00101 -1.08052 D20 1.01446 -0.00001 -0.00024 -0.00067 -0.00091 1.01356 D21 3.10495 -0.00001 -0.00023 -0.00078 -0.00102 3.10394 D22 -1.00861 0.00001 0.00009 -0.00011 -0.00002 -1.00863 D23 1.07909 0.00001 0.00016 -0.00006 0.00010 1.07919 D24 -3.11222 0.00001 0.00014 0.00005 0.00019 -3.11203 D25 1.02221 -0.00001 0.00004 -0.00041 -0.00037 1.02184 D26 3.10992 -0.00001 0.00012 -0.00037 -0.00025 3.10967 D27 -1.08140 -0.00001 0.00010 -0.00025 -0.00015 -1.08155 D28 -3.11761 -0.00001 0.00001 -0.00009 -0.00007 -3.11768 D29 -1.02991 0.00000 0.00009 -0.00004 0.00005 -1.02986 D30 1.06196 -0.00001 0.00007 0.00007 0.00014 1.06210 D31 -1.87596 -0.00003 0.00204 0.00241 0.00448 -1.87148 D32 1.80263 0.00000 -0.00312 -0.00614 -0.00929 1.79334 D33 0.37729 -0.00001 -0.00559 -0.00707 -0.01263 0.36466 D34 2.46499 0.00001 -0.00569 -0.00713 -0.01279 2.45220 D35 -1.70534 0.00001 -0.00564 -0.00687 -0.01249 -1.71783 D36 3.09986 0.00000 -0.00080 -0.00015 -0.00098 3.09888 D37 -1.09562 0.00001 -0.00090 -0.00021 -0.00114 -1.09676 D38 1.01723 0.00002 -0.00085 0.00004 -0.00084 1.01639 D39 -2.68666 0.00001 0.00473 0.01053 0.01528 -2.67138 D40 -0.60132 0.00001 0.00471 0.01038 0.01510 -0.58622 D41 1.48532 0.00001 0.00469 0.01030 0.01502 1.50033 D42 1.05154 0.00001 -0.00054 0.00128 0.00072 1.05226 D43 3.13688 0.00001 -0.00056 0.00113 0.00055 3.13742 D44 -1.05967 0.00001 -0.00058 0.00106 0.00046 -1.05921 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.020357 0.000006 NO RMS Displacement 0.004839 0.000004 NO Predicted change in Energy=-3.948710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559852 -0.001428 -0.035399 2 8 0 -0.698739 -0.012267 -1.169298 3 1 0 0.192194 -0.236545 -0.867798 4 8 0 1.930190 -0.183984 -0.060339 5 6 0 2.403726 1.123537 -0.294979 6 1 0 1.537570 1.750002 -0.496574 7 1 0 2.937524 1.505074 0.580815 8 1 0 3.075327 1.144794 -1.158557 9 6 0 2.970462 -1.106209 0.160431 10 1 0 3.563313 -0.820585 1.034884 11 1 0 2.517142 -2.078689 0.335281 12 1 0 3.630709 -1.165670 -0.710301 13 6 0 -2.957498 0.242608 -0.580226 14 1 0 -3.231048 -0.552858 -1.272944 15 1 0 -3.687712 0.273273 0.228691 16 1 0 -2.986588 1.190828 -1.116738 17 6 0 -1.147990 1.122497 0.912350 18 1 0 -1.822734 1.181948 1.767457 19 1 0 -0.136937 0.947710 1.284914 20 1 0 -1.167831 2.076721 0.385007 21 6 0 -1.484329 -1.348551 0.677152 22 1 0 -1.755949 -2.148713 -0.011103 23 1 0 -0.467948 -1.525696 1.035102 24 1 0 -2.158294 -1.377797 1.534264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423853 0.000000 3 H 1.953928 0.966936 0.000000 4 O 3.494902 2.858416 1.917128 0.000000 5 C 4.128302 3.417569 2.658724 1.410285 0.000000 6 H 3.588065 2.925616 2.427799 2.021077 1.087808 7 H 4.782851 4.311337 3.559290 2.068506 1.094315 8 H 4.905119 3.947465 3.210154 2.069559 1.094197 9 C 4.667187 4.053138 3.087449 1.407624 2.345283 10 H 5.297485 4.865890 3.914810 2.066849 2.625412 11 H 4.590675 4.108010 3.200980 2.022606 3.265631 12 H 5.362171 4.503903 3.565314 2.068314 2.630294 13 C 1.519804 2.348182 3.198883 4.933737 5.440600 14 H 2.151392 2.591441 3.461616 5.314589 5.959647 15 H 2.161710 3.312078 4.063972 5.643885 6.172746 16 H 2.150894 2.585431 3.493426 5.213520 5.453008 17 C 1.526783 2.413042 2.609984 3.482557 3.751310 18 H 2.172504 3.363635 3.607856 4.392157 4.703192 19 H 2.160735 2.694500 2.478902 2.713568 2.996990 20 H 2.156183 2.645710 2.961484 3.860939 3.758585 21 C 1.525836 2.410847 2.536564 3.682261 4.708846 22 H 2.156358 2.650191 2.861045 4.177345 5.300104 23 H 2.159079 2.683861 2.391386 2.958251 4.127234 24 H 2.171720 3.362174 3.549247 4.547928 5.514964 6 7 8 9 10 6 H 0.000000 7 H 1.783431 0.000000 8 H 1.780224 1.781630 0.000000 9 C 3.262327 2.645110 2.611080 0.000000 10 H 3.613435 2.450812 2.985302 1.094405 0.000000 11 H 4.038616 3.616679 3.596383 1.087101 1.779535 12 H 3.595560 3.046368 2.418187 1.094365 1.780252 13 C 4.741822 6.139473 6.127266 6.124426 6.801466 14 H 5.352161 6.761863 6.531881 6.389013 7.180605 15 H 5.478166 6.747968 6.958642 6.799919 7.377250 16 H 4.600574 6.170538 6.062234 6.511066 7.181675 17 C 3.096943 4.116759 4.703781 4.742801 5.097740 18 H 4.091474 4.916563 5.705606 5.549137 5.792780 19 H 2.573197 3.202924 4.040796 3.890884 4.108678 20 H 2.864110 4.149586 4.610365 5.225605 5.585736 21 C 4.484477 5.263577 5.511539 4.491202 5.087770 22 H 5.126688 5.977392 5.958613 4.843057 5.581448 23 H 4.135013 4.581396 4.949592 3.572630 4.092462 24 H 5.250413 5.931895 6.403557 5.316513 5.770325 11 12 13 14 15 11 H 0.000000 12 H 1.779572 0.000000 13 C 6.016499 6.738297 0.000000 14 H 6.160863 6.912005 1.089704 0.000000 15 H 6.636512 7.517416 1.090183 1.773681 0.000000 16 H 6.564232 7.036114 1.089869 1.767655 1.773038 17 C 4.900388 5.541180 2.505256 3.452746 2.763830 18 H 5.614037 6.433556 2.771582 3.773187 2.582950 19 H 4.135823 4.758405 3.454198 4.285775 3.765431 20 H 5.554182 5.893962 2.738349 3.730999 3.102685 21 C 4.081880 5.303026 2.506594 2.736244 2.772422 22 H 4.287679 5.520086 2.736062 2.512949 3.107285 23 H 3.115496 4.469345 3.454569 3.729372 3.775376 24 H 4.877347 6.212538 2.781278 3.116367 2.601859 16 17 18 19 20 16 H 0.000000 17 C 2.739035 0.000000 18 H 3.110179 1.090881 0.000000 19 H 3.734642 1.091596 1.769075 0.000000 20 H 2.519508 1.090425 1.772197 1.774046 0.000000 21 C 3.453009 2.504900 2.776096 2.730871 3.452247 22 H 3.726854 3.452998 3.776379 3.726754 4.284516 23 H 4.284095 2.736869 3.114984 2.507930 3.726911 24 H 3.783084 2.767483 2.592156 3.091285 3.772996 21 22 23 24 21 C 0.000000 22 H 1.089831 0.000000 23 H 1.092034 1.772468 0.000000 24 H 1.090745 1.773232 1.768702 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548321 -0.035233 -0.003971 2 8 0 -0.690725 0.182836 -1.119467 3 1 0 0.208106 -0.061185 -0.859614 4 8 0 1.945782 -0.093766 -0.050418 5 6 0 2.374649 1.249728 -0.049419 6 1 0 1.487439 1.872616 -0.139939 7 1 0 2.898015 1.488478 0.881500 8 1 0 3.042576 1.445370 -0.893732 9 6 0 3.016953 -1.005173 0.007336 10 1 0 3.602541 -0.858568 0.920198 11 1 0 2.596915 -2.007848 0.006624 12 1 0 3.676210 -0.888057 -0.858285 13 6 0 -2.954967 0.254194 -0.501347 14 1 0 -3.203849 -0.415348 -1.324284 15 1 0 -3.683373 0.117311 0.298145 16 1 0 -3.017338 1.280652 -0.862329 17 6 0 -1.171419 0.917087 1.128327 18 1 0 -1.845210 0.802231 1.978524 19 1 0 -0.153978 0.713237 1.467212 20 1 0 -1.224720 1.948142 0.777457 21 6 0 -1.425683 -1.483606 0.460087 22 1 0 -1.672466 -2.158491 -0.359280 23 1 0 -0.402882 -1.687020 0.784186 24 1 0 -2.095725 -1.686046 1.296619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2364012 0.8786045 0.8174888 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0224370859 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000659 0.000036 0.000020 Ang= -0.08 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679206164 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0055 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 0.000033555 0.000004185 -0.000028750 2 8 -0.000051160 -0.000007050 -0.000062760 3 1 0.000047366 -0.000005900 0.000039252 4 8 0.000048547 -0.000034986 -0.000038001 5 6 -0.000012378 0.000029992 0.000022586 6 1 0.000001680 0.000035529 -0.000001121 7 1 0.000011174 -0.000012019 -0.000013399 8 1 -0.000010538 -0.000011855 -0.000011182 9 6 -0.000006303 -0.000014715 0.000050687 10 1 -0.000016410 -0.000004426 -0.000015810 11 1 0.000012264 -0.000009485 -0.000011413 12 1 -0.000017563 0.000024117 0.000017848 13 6 -0.000028439 0.000026788 0.000010694 14 1 0.000029439 0.000013800 0.000015962 15 1 0.000014547 -0.000006029 -0.000005840 16 1 0.000001298 -0.000021641 0.000019340 17 6 -0.000050778 0.000024665 0.000013246 18 1 -0.000001989 0.000003086 0.000000316 19 1 0.000024170 -0.000030999 0.000003645 20 1 -0.000000945 0.000024067 -0.000003074 21 6 -0.000049323 -0.000009879 -0.000004574 22 1 -0.000002308 -0.000025767 -0.000001046 23 1 0.000028980 0.000008676 -0.000008369 24 1 -0.000004884 -0.000000151 0.000011764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062760 RMS 0.000023567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000065696 RMS 0.000017538 Search for a local minimum. Step number 52 out of a maximum of 119 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 29 31 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 DE= -4.82D-07 DEPred=-3.95D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.64D-02 DXMaxT set to 1.68D-01 ITU= 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00019 0.00267 0.00325 0.00372 0.00449 Eigenvalues --- 0.00521 0.00663 0.00807 0.00953 0.01090 Eigenvalues --- 0.01890 0.02629 0.03894 0.05608 0.05664 Eigenvalues --- 0.05683 0.05694 0.05760 0.05812 0.06654 Eigenvalues --- 0.07014 0.07635 0.07849 0.07996 0.08144 Eigenvalues --- 0.12830 0.13615 0.14128 0.15536 0.15585 Eigenvalues --- 0.15933 0.16001 0.16002 0.16011 0.16048 Eigenvalues --- 0.16060 0.16120 0.16185 0.16278 0.16810 Eigenvalues --- 0.16984 0.17814 0.19355 0.22822 0.29322 Eigenvalues --- 0.30262 0.31886 0.32472 0.34204 0.34415 Eigenvalues --- 0.34463 0.34595 0.34614 0.34669 0.34751 Eigenvalues --- 0.34771 0.34802 0.34831 0.35048 0.35203 Eigenvalues --- 0.35346 0.36220 0.38711 0.38912 0.42224 Eigenvalues --- 0.50414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-6.81875089D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16851 -0.06334 -0.11818 0.01337 -0.00037 Iteration 1 RMS(Cart)= 0.00268409 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69069 0.00002 -0.00009 -0.00006 -0.00015 2.69054 R2 2.87201 -0.00003 0.00004 0.00001 0.00005 2.87206 R3 2.88520 0.00002 0.00008 0.00002 0.00010 2.88531 R4 2.88341 0.00002 0.00005 0.00001 0.00006 2.88347 R5 1.82724 0.00007 -0.00001 0.00009 0.00008 1.82733 R6 3.62285 0.00001 -0.00024 0.00064 0.00039 3.62324 R7 2.66505 0.00004 -0.00004 0.00005 0.00001 2.66506 R8 2.66002 -0.00001 -0.00001 0.00001 -0.00001 2.66002 R9 2.05566 0.00002 0.00002 0.00005 0.00007 2.05573 R10 2.06796 -0.00001 0.00001 -0.00003 -0.00002 2.06794 R11 2.06773 0.00000 -0.00002 -0.00001 -0.00003 2.06770 R12 2.06813 -0.00002 0.00000 -0.00005 -0.00005 2.06808 R13 2.05432 0.00000 0.00000 -0.00001 -0.00002 2.05431 R14 2.06805 -0.00003 -0.00002 -0.00006 -0.00008 2.06797 R15 2.05924 -0.00003 0.00001 -0.00004 -0.00003 2.05921 R16 2.06015 -0.00001 -0.00001 -0.00003 -0.00005 2.06010 R17 2.05955 -0.00003 0.00001 -0.00004 -0.00003 2.05952 R18 2.06147 0.00000 0.00001 0.00000 0.00001 2.06148 R19 2.06282 0.00003 0.00001 0.00005 0.00006 2.06288 R20 2.06060 0.00002 -0.00001 0.00003 0.00003 2.06063 R21 2.05948 0.00002 -0.00001 0.00003 0.00003 2.05951 R22 2.06365 0.00002 -0.00001 0.00004 0.00003 2.06368 R23 2.06121 0.00001 0.00001 0.00003 0.00004 2.06125 A1 1.84617 0.00001 -0.00003 0.00009 0.00006 1.84623 A2 1.91431 0.00001 0.00000 0.00009 0.00010 1.91441 A3 1.91265 -0.00001 0.00005 0.00005 0.00011 1.91276 A4 1.93093 -0.00001 -0.00002 -0.00015 -0.00017 1.93076 A5 1.93338 0.00000 -0.00002 -0.00011 -0.00013 1.93325 A6 1.92483 0.00001 0.00002 0.00003 0.00005 1.92488 A7 1.88672 -0.00005 0.00005 -0.00002 0.00003 1.88675 A8 1.83355 0.00000 0.00015 0.00079 0.00093 1.83449 A9 2.37182 0.00001 0.00038 0.00202 0.00239 2.37421 A10 1.96641 -0.00001 0.00012 -0.00016 -0.00005 1.96636 A11 1.87277 0.00005 -0.00006 0.00007 0.00001 1.87279 A12 1.93251 0.00000 0.00008 -0.00004 0.00005 1.93256 A13 1.93415 -0.00003 0.00001 -0.00009 -0.00008 1.93408 A14 1.91338 -0.00001 -0.00002 -0.00004 -0.00006 1.91332 A15 1.90844 -0.00001 -0.00003 0.00005 0.00002 1.90846 A16 1.90230 0.00001 0.00001 0.00005 0.00006 1.90236 A17 1.93336 -0.00001 0.00008 -0.00006 0.00002 1.93337 A18 1.87878 0.00003 -0.00004 0.00007 0.00003 1.87881 A19 1.93550 -0.00003 0.00002 -0.00012 -0.00011 1.93540 A20 1.90800 0.00000 -0.00004 0.00001 -0.00003 1.90797 A21 1.89980 0.00001 -0.00001 0.00005 0.00004 1.89984 A22 1.90811 0.00000 -0.00001 0.00005 0.00004 1.90815 A23 1.91934 -0.00003 0.00001 -0.00011 -0.00010 1.91924 A24 1.93317 -0.00001 -0.00001 0.00000 -0.00001 1.93315 A25 1.91848 0.00000 0.00003 0.00002 0.00005 1.91853 A26 1.90083 0.00002 0.00001 0.00005 0.00006 1.90089 A27 1.89175 0.00001 -0.00003 0.00001 -0.00003 1.89172 A28 1.89961 0.00000 0.00000 0.00004 0.00004 1.89964 A29 1.93890 0.00001 0.00007 0.00003 0.00011 1.93901 A30 1.92181 -0.00004 0.00001 -0.00006 -0.00006 1.92175 A31 1.91674 0.00002 -0.00006 0.00000 -0.00006 1.91667 A32 1.89029 0.00001 -0.00004 -0.00002 -0.00006 1.89023 A33 1.89668 -0.00001 0.00000 0.00001 0.00001 1.89668 A34 1.89867 0.00001 0.00002 0.00005 0.00007 1.89874 A35 1.91874 0.00003 -0.00001 0.00013 0.00012 1.91886 A36 1.92022 -0.00003 0.00002 -0.00011 -0.00009 1.92013 A37 1.93912 0.00000 0.00000 0.00000 0.00000 1.93912 A38 1.89639 0.00000 0.00002 -0.00002 0.00000 1.89638 A39 1.89924 -0.00001 -0.00004 -0.00001 -0.00005 1.89919 A40 1.88932 0.00001 0.00001 0.00001 0.00002 1.88934 A41 2.91517 -0.00001 0.00033 -0.00056 -0.00022 2.91495 A42 3.31830 0.00000 0.00032 -0.00028 0.00005 3.31835 D1 -3.06310 -0.00001 -0.00009 -0.00024 -0.00032 -3.06343 D2 1.13721 -0.00001 -0.00004 -0.00016 -0.00020 1.13701 D3 -0.97820 -0.00001 -0.00010 -0.00029 -0.00039 -0.97859 D4 1.04641 -0.00001 0.00000 -0.00049 -0.00049 1.04593 D5 -3.13483 -0.00001 0.00001 -0.00050 -0.00049 -3.13533 D6 -1.03499 -0.00001 0.00002 -0.00044 -0.00042 -1.03541 D7 3.11829 0.00000 -0.00003 -0.00041 -0.00043 3.11786 D8 -1.06296 0.00000 -0.00002 -0.00042 -0.00044 -1.06339 D9 1.03689 0.00000 0.00000 -0.00036 -0.00037 1.03652 D10 -1.02478 0.00000 -0.00003 -0.00054 -0.00058 -1.02536 D11 1.07716 -0.00001 -0.00003 -0.00056 -0.00058 1.07657 D12 -3.10618 0.00000 -0.00001 -0.00050 -0.00051 -3.10669 D13 3.09461 0.00001 -0.00041 -0.00070 -0.00110 3.09351 D14 -1.09450 0.00000 -0.00040 -0.00075 -0.00115 -1.09565 D15 0.99588 0.00000 -0.00041 -0.00073 -0.00114 0.99474 D16 1.06457 -0.00001 -0.00036 -0.00077 -0.00113 1.06345 D17 -3.12454 -0.00001 -0.00035 -0.00082 -0.00117 -3.12571 D18 -1.03416 -0.00001 -0.00036 -0.00080 -0.00116 -1.03532 D19 -1.08052 0.00001 -0.00033 -0.00055 -0.00088 -1.08139 D20 1.01356 0.00000 -0.00032 -0.00060 -0.00092 1.01263 D21 3.10394 0.00000 -0.00033 -0.00058 -0.00091 3.10302 D22 -1.00863 0.00000 -0.00012 -0.00045 -0.00057 -1.00920 D23 1.07919 0.00000 -0.00009 -0.00047 -0.00055 1.07864 D24 -3.11203 -0.00001 -0.00006 -0.00052 -0.00059 -3.11262 D25 1.02184 0.00001 -0.00014 -0.00038 -0.00052 1.02133 D26 3.10967 0.00001 -0.00011 -0.00039 -0.00050 3.10917 D27 -1.08155 0.00000 -0.00008 -0.00045 -0.00053 -1.08209 D28 -3.11768 -0.00001 -0.00017 -0.00062 -0.00079 -3.11847 D29 -1.02986 -0.00001 -0.00014 -0.00063 -0.00077 -1.03063 D30 1.06210 -0.00002 -0.00012 -0.00069 -0.00081 1.06130 D31 -1.87148 -0.00001 0.00064 0.00192 0.00256 -1.86892 D32 1.79334 -0.00001 -0.00076 -0.00480 -0.00557 1.78776 D33 0.36466 0.00000 -0.00140 -0.00385 -0.00525 0.35941 D34 2.45220 0.00002 -0.00141 -0.00388 -0.00529 2.44691 D35 -1.71783 0.00000 -0.00134 -0.00390 -0.00524 -1.72307 D36 3.09888 0.00001 -0.00020 0.00119 0.00099 3.09987 D37 -1.09676 0.00003 -0.00021 0.00117 0.00095 -1.09581 D38 1.01639 0.00001 -0.00014 0.00114 0.00101 1.01740 D39 -2.67138 0.00000 0.00201 0.00649 0.00850 -2.66288 D40 -0.58622 0.00001 0.00199 0.00651 0.00850 -0.57772 D41 1.50033 0.00002 0.00196 0.00655 0.00851 1.50884 D42 1.05226 0.00000 0.00041 0.00002 0.00043 1.05269 D43 3.13742 0.00001 0.00038 0.00004 0.00043 3.13785 D44 -1.05921 0.00002 0.00036 0.00008 0.00044 -1.05878 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.009403 0.000006 NO RMS Displacement 0.002685 0.000004 NO Predicted change in Energy=-1.973294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559853 -0.001655 -0.035682 2 8 0 -0.700108 -0.012772 -1.170515 3 1 0 0.191174 -0.237237 -0.870049 4 8 0 1.930178 -0.184712 -0.064264 5 6 0 2.403322 1.123472 -0.295998 6 1 0 1.537330 1.749232 -0.500661 7 1 0 2.933124 1.504956 0.582230 8 1 0 3.078382 1.145982 -1.156824 9 6 0 2.970478 -1.105737 0.161311 10 1 0 3.558337 -0.820002 1.039062 11 1 0 2.517554 -2.078942 0.333070 12 1 0 3.635292 -1.163611 -0.705993 13 6 0 -2.958065 0.243124 -0.578787 14 1 0 -3.232542 -0.551892 -1.271629 15 1 0 -3.687321 0.273534 0.230969 16 1 0 -2.987509 1.191612 -1.114777 17 6 0 -1.146549 1.122067 0.911770 18 1 0 -1.820927 1.182460 1.767107 19 1 0 -0.135553 0.946234 1.284088 20 1 0 -1.165550 2.076186 0.384178 21 6 0 -1.484332 -1.348912 0.676688 22 1 0 -1.757747 -2.148901 -0.011079 23 1 0 -0.467485 -1.526867 1.032959 24 1 0 -2.156926 -1.377617 1.534919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423774 0.000000 3 H 1.953910 0.966979 0.000000 4 O 3.494944 2.858628 1.917337 0.000000 5 C 4.128005 3.418641 2.659824 1.410288 0.000000 6 H 3.588085 2.925661 2.427889 2.021116 1.087844 7 H 4.778967 4.309987 3.558461 2.068534 1.094306 8 H 4.907877 3.952200 3.214266 2.069494 1.094182 9 C 4.667087 4.054816 3.089098 1.407621 2.345244 10 H 5.293451 4.864997 3.914346 2.066839 2.625554 11 H 4.590898 4.108914 3.201783 2.022621 3.265614 12 H 5.365537 4.509535 3.570299 2.068206 2.629942 13 C 1.519828 2.348190 3.198951 4.933831 5.440537 14 H 2.151329 2.591157 3.461518 5.314717 5.960005 15 H 2.161702 3.312035 4.063970 5.643886 6.172198 16 H 2.150938 2.585701 3.493641 5.213587 5.453082 17 C 1.526838 2.413106 2.609998 3.482321 3.749705 18 H 2.172634 3.363695 3.608142 4.392479 4.701506 19 H 2.160768 2.695087 2.479448 2.713731 2.995658 20 H 2.156196 2.645270 2.960695 3.859571 3.755949 21 C 1.525869 2.410900 2.536836 3.682831 4.708784 22 H 2.156486 2.650649 2.861919 4.178715 5.301330 23 H 2.159058 2.683635 2.391321 2.958727 4.126979 24 H 2.171763 3.362216 3.549354 4.548057 5.513942 6 7 8 9 10 6 H 0.000000 7 H 1.783413 0.000000 8 H 1.780253 1.781648 0.000000 9 C 3.262357 2.644672 2.611391 0.000000 10 H 3.613333 2.450513 2.986195 1.094381 0.000000 11 H 4.038671 3.616505 3.596449 1.087092 1.779490 12 H 3.595589 3.045293 2.418185 1.094323 1.780226 13 C 4.741629 6.135657 6.130903 6.124932 6.797879 14 H 5.351752 6.758909 6.536338 6.390423 7.178245 15 H 5.478134 6.743151 6.961457 6.799524 7.372136 16 H 4.600245 6.167002 6.066209 6.511822 7.178698 17 C 3.097015 4.110831 4.704221 4.740908 5.091540 18 H 4.091686 4.910086 5.705606 5.547251 5.785878 19 H 2.574621 3.197116 4.040709 3.888270 4.101761 20 H 2.862761 4.143025 4.609873 5.223125 5.579595 21 C 4.484985 5.259981 5.514039 4.491111 5.083263 22 H 5.127638 5.975530 5.962980 4.845000 5.579383 23 H 4.135710 4.578127 4.951004 3.571654 4.087412 24 H 5.250553 5.926673 6.404880 5.315166 5.763769 11 12 13 14 15 11 H 0.000000 12 H 1.779557 0.000000 13 C 6.017132 6.742955 0.000000 14 H 6.162024 6.918185 1.089688 0.000000 15 H 6.636644 7.520901 1.090158 1.773684 0.000000 16 H 6.564945 7.041000 1.089853 1.767612 1.773030 17 C 4.899694 5.541433 2.505172 3.452642 2.763878 18 H 5.613878 6.433553 2.771038 3.772871 2.582498 19 H 4.134622 4.757220 3.454163 4.285722 3.765189 20 H 5.552743 5.893458 2.738708 3.731078 3.103604 21 C 4.082414 5.306288 2.506529 2.736315 2.772032 22 H 4.289701 5.526172 2.735843 2.512855 3.106450 23 H 3.115299 4.470871 3.454501 3.729241 3.775179 24 H 4.877198 6.214280 2.781435 3.116967 2.601672 16 17 18 19 20 16 H 0.000000 17 C 2.738770 0.000000 18 H 3.109060 1.090888 0.000000 19 H 3.734758 1.091628 1.769067 0.000000 20 H 2.519696 1.090439 1.772219 1.774126 0.000000 21 C 3.452991 2.505015 2.776717 2.730538 3.452315 22 H 3.726860 3.453179 3.776758 3.726772 4.284657 23 H 4.284088 2.737273 3.116285 2.507882 3.726956 24 H 3.783080 2.767236 2.592451 3.090170 3.773034 21 22 23 24 21 C 0.000000 22 H 1.089844 0.000000 23 H 1.092050 1.772489 0.000000 24 H 1.090765 1.773226 1.768742 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548213 -0.035242 -0.003950 2 8 0 -0.691826 0.183299 -1.120182 3 1 0 0.207305 -0.060943 -0.861422 4 8 0 1.945886 -0.093868 -0.053687 5 6 0 2.374451 1.249716 -0.048826 6 1 0 1.487480 1.872585 -0.142211 7 1 0 2.893739 1.487232 0.884678 8 1 0 3.045920 1.446690 -0.889996 9 6 0 3.016980 -1.005064 0.008574 10 1 0 3.597485 -0.859711 0.924846 11 1 0 2.597274 -2.007858 0.004020 12 1 0 3.680871 -0.886355 -0.853226 13 6 0 -2.955362 0.255012 -0.499492 14 1 0 -3.205139 -0.413567 -1.322920 15 1 0 -3.682908 0.117322 0.300609 16 1 0 -3.017972 1.281857 -0.859285 17 6 0 -1.169926 0.916247 1.128659 18 1 0 -1.843495 0.801815 1.979098 19 1 0 -0.152565 0.711121 1.467113 20 1 0 -1.222262 1.947493 0.778160 21 6 0 -1.425743 -1.484012 0.459021 22 1 0 -1.674279 -2.158344 -0.360288 23 1 0 -0.402510 -1.688190 0.781323 24 1 0 -2.094547 -1.686538 1.296548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2364091 0.8786098 0.8174920 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0207815669 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 -0.000054 0.000030 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679206498 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0055 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 -0.000036377 0.000018936 0.000021637 2 8 0.000015514 -0.000019191 -0.000058380 3 1 0.000010713 0.000003044 0.000020692 4 8 0.000049926 -0.000021959 -0.000021886 5 6 -0.000053026 0.000031099 0.000008366 6 1 0.000016405 0.000019288 0.000003387 7 1 0.000015443 -0.000011433 -0.000006769 8 1 0.000000219 -0.000007078 -0.000012996 9 6 -0.000036587 -0.000010965 0.000046026 10 1 -0.000003706 0.000002715 -0.000005131 11 1 0.000008404 -0.000014744 -0.000012571 12 1 0.000003962 0.000012818 0.000001391 13 6 -0.000002787 0.000017362 -0.000006841 14 1 0.000018786 0.000005992 0.000010585 15 1 0.000004341 -0.000005353 0.000002045 16 1 0.000001051 -0.000010303 0.000015891 17 6 -0.000015683 -0.000001434 0.000012592 18 1 -0.000003691 -0.000006072 -0.000008930 19 1 0.000012773 -0.000013027 -0.000008805 20 1 -0.000000060 0.000014330 0.000003921 21 6 -0.000032721 0.000001159 0.000002998 22 1 0.000004660 -0.000012654 -0.000002691 23 1 0.000018277 0.000004119 -0.000007182 24 1 0.000004165 0.000003353 0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058380 RMS 0.000018145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049124 RMS 0.000012769 Search for a local minimum. Step number 53 out of a maximum of 119 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 29 32 30 33 35 34 37 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 DE= -3.33D-07 DEPred=-1.97D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.91D-02 DXMaxT set to 1.68D-01 ITU= 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00015 0.00222 0.00340 0.00372 0.00417 Eigenvalues --- 0.00499 0.00676 0.00795 0.00902 0.00965 Eigenvalues --- 0.01913 0.02618 0.04122 0.05624 0.05646 Eigenvalues --- 0.05681 0.05694 0.05735 0.05847 0.06654 Eigenvalues --- 0.07212 0.07632 0.07879 0.08025 0.08094 Eigenvalues --- 0.12683 0.13255 0.13887 0.15508 0.15795 Eigenvalues --- 0.15936 0.16001 0.16002 0.16021 0.16051 Eigenvalues --- 0.16117 0.16157 0.16190 0.16451 0.16682 Eigenvalues --- 0.17270 0.17844 0.18965 0.22060 0.29661 Eigenvalues --- 0.30259 0.32196 0.32414 0.34334 0.34421 Eigenvalues --- 0.34489 0.34592 0.34608 0.34672 0.34750 Eigenvalues --- 0.34792 0.34805 0.34857 0.34931 0.35183 Eigenvalues --- 0.35363 0.36616 0.38928 0.40392 0.41735 Eigenvalues --- 0.51244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.50495500D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42763 -1.43348 -0.09107 0.09262 0.00429 Iteration 1 RMS(Cart)= 0.00505777 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69054 0.00005 -0.00017 0.00013 -0.00004 2.69050 R2 2.87206 -0.00003 0.00004 -0.00003 0.00001 2.87207 R3 2.88531 -0.00001 0.00012 -0.00006 0.00006 2.88537 R4 2.88347 0.00000 0.00007 -0.00004 0.00003 2.88350 R5 1.82733 0.00002 0.00010 -0.00006 0.00004 1.82736 R6 3.62324 0.00000 0.00040 -0.00047 -0.00007 3.62317 R7 2.66506 0.00002 0.00002 -0.00003 -0.00001 2.66504 R8 2.66002 -0.00001 -0.00001 -0.00002 -0.00003 2.65999 R9 2.05573 0.00000 0.00009 -0.00004 0.00005 2.05578 R10 2.06794 0.00000 -0.00003 0.00002 -0.00001 2.06793 R11 2.06770 0.00001 -0.00003 0.00000 -0.00003 2.06768 R12 2.06808 0.00000 -0.00007 0.00003 -0.00004 2.06804 R13 2.05431 0.00001 -0.00002 0.00002 0.00000 2.05431 R14 2.06797 0.00000 -0.00010 0.00004 -0.00007 2.06791 R15 2.05921 -0.00002 -0.00004 0.00000 -0.00005 2.05917 R16 2.06010 0.00000 -0.00006 0.00001 -0.00005 2.06005 R17 2.05952 -0.00002 -0.00005 0.00000 -0.00005 2.05948 R18 2.06148 -0.00001 0.00002 -0.00001 0.00001 2.06149 R19 2.06288 0.00001 0.00008 -0.00002 0.00006 2.06294 R20 2.06063 0.00001 0.00003 -0.00002 0.00002 2.06065 R21 2.05951 0.00001 0.00004 -0.00002 0.00002 2.05953 R22 2.06368 0.00001 0.00004 0.00000 0.00004 2.06372 R23 2.06125 0.00000 0.00005 -0.00002 0.00003 2.06128 A1 1.84623 0.00001 0.00006 -0.00001 0.00005 1.84628 A2 1.91441 0.00001 0.00012 -0.00007 0.00006 1.91446 A3 1.91276 -0.00001 0.00012 -0.00016 -0.00005 1.91271 A4 1.93076 0.00000 -0.00022 0.00015 -0.00006 1.93070 A5 1.93325 0.00000 -0.00015 0.00011 -0.00004 1.93321 A6 1.92488 -0.00001 0.00007 -0.00003 0.00004 1.92492 A7 1.88675 -0.00005 0.00005 -0.00010 -0.00005 1.88670 A8 1.83449 -0.00001 0.00153 0.00014 0.00162 1.83611 A9 2.37421 0.00000 0.00342 0.00090 0.00429 2.37850 A10 1.96636 0.00001 -0.00018 0.00032 0.00008 1.96644 A11 1.87279 0.00004 0.00005 0.00011 0.00016 1.87294 A12 1.93256 -0.00001 0.00004 0.00003 0.00007 1.93263 A13 1.93408 -0.00002 -0.00011 -0.00012 -0.00023 1.93384 A14 1.91332 -0.00001 -0.00009 0.00001 -0.00008 1.91324 A15 1.90846 -0.00001 0.00003 -0.00002 0.00002 1.90848 A16 1.90236 0.00000 0.00007 -0.00001 0.00007 1.90242 A17 1.93337 -0.00001 -0.00001 0.00006 0.00005 1.93342 A18 1.87881 0.00002 0.00006 0.00007 0.00013 1.87894 A19 1.93540 -0.00001 -0.00015 -0.00001 -0.00016 1.93524 A20 1.90797 0.00000 -0.00003 0.00001 -0.00001 1.90795 A21 1.89984 0.00000 0.00007 -0.00005 0.00001 1.89985 A22 1.90815 0.00000 0.00006 -0.00008 -0.00002 1.90813 A23 1.91924 -0.00002 -0.00014 -0.00005 -0.00019 1.91905 A24 1.93315 0.00000 -0.00002 -0.00004 -0.00007 1.93308 A25 1.91853 0.00000 0.00006 0.00005 0.00011 1.91864 A26 1.90089 0.00001 0.00008 0.00000 0.00007 1.90096 A27 1.89172 0.00001 -0.00002 0.00005 0.00003 1.89175 A28 1.89964 0.00000 0.00006 -0.00001 0.00005 1.89970 A29 1.93901 -0.00001 0.00014 -0.00007 0.00007 1.93908 A30 1.92175 -0.00002 -0.00008 0.00001 -0.00007 1.92168 A31 1.91667 0.00002 -0.00008 0.00006 -0.00002 1.91665 A32 1.89023 0.00002 -0.00008 0.00007 -0.00001 1.89022 A33 1.89668 0.00000 0.00001 -0.00002 -0.00001 1.89668 A34 1.89874 0.00000 0.00009 -0.00005 0.00003 1.89877 A35 1.91886 0.00002 0.00017 0.00002 0.00019 1.91905 A36 1.92013 -0.00002 -0.00014 0.00001 -0.00013 1.92000 A37 1.93912 0.00000 0.00001 0.00003 0.00004 1.93916 A38 1.89638 0.00000 -0.00001 -0.00007 -0.00008 1.89630 A39 1.89919 0.00000 -0.00006 0.00004 -0.00002 1.89916 A40 1.88934 0.00001 0.00002 -0.00003 0.00000 1.88934 A41 2.91495 -0.00002 -0.00043 0.00045 0.00003 2.91498 A42 3.31835 -0.00001 -0.00014 -0.00010 -0.00024 3.31811 D1 -3.06343 -0.00001 -0.00051 -0.00053 -0.00104 -3.06446 D2 1.13701 -0.00001 -0.00036 -0.00067 -0.00102 1.13598 D3 -0.97859 0.00000 -0.00060 -0.00048 -0.00108 -0.97967 D4 1.04593 -0.00001 -0.00070 -0.00056 -0.00126 1.04466 D5 -3.13533 -0.00001 -0.00072 -0.00062 -0.00134 -3.13667 D6 -1.03541 -0.00001 -0.00062 -0.00062 -0.00125 -1.03666 D7 3.11786 0.00001 -0.00063 -0.00056 -0.00120 3.11666 D8 -1.06339 0.00000 -0.00065 -0.00063 -0.00127 -1.06467 D9 1.03652 0.00000 -0.00055 -0.00063 -0.00118 1.03534 D10 -1.02536 0.00000 -0.00080 -0.00042 -0.00122 -1.02657 D11 1.07657 -0.00001 -0.00081 -0.00048 -0.00129 1.07528 D12 -3.10669 0.00000 -0.00071 -0.00048 -0.00120 -3.10789 D13 3.09351 0.00001 -0.00136 0.00044 -0.00092 3.09259 D14 -1.09565 0.00001 -0.00143 0.00049 -0.00093 -1.09658 D15 0.99474 0.00001 -0.00142 0.00047 -0.00095 0.99380 D16 1.06345 0.00000 -0.00138 0.00040 -0.00098 1.06247 D17 -3.12571 0.00000 -0.00145 0.00045 -0.00099 -3.12670 D18 -1.03532 0.00000 -0.00144 0.00043 -0.00101 -1.03633 D19 -1.08139 0.00000 -0.00109 0.00018 -0.00092 -1.08231 D20 1.01263 0.00000 -0.00116 0.00023 -0.00093 1.01171 D21 3.10302 0.00000 -0.00115 0.00021 -0.00094 3.10208 D22 -1.00920 0.00000 -0.00070 -0.00027 -0.00098 -1.01018 D23 1.07864 -0.00001 -0.00069 -0.00035 -0.00104 1.07760 D24 -3.11262 -0.00001 -0.00075 -0.00035 -0.00110 -3.11372 D25 1.02133 0.00001 -0.00065 -0.00032 -0.00097 1.02036 D26 3.10917 0.00000 -0.00064 -0.00039 -0.00103 3.10814 D27 -1.08209 0.00000 -0.00069 -0.00040 -0.00109 -1.08318 D28 -3.11847 0.00000 -0.00098 -0.00007 -0.00104 -3.11952 D29 -1.03063 0.00000 -0.00097 -0.00014 -0.00111 -1.03174 D30 1.06130 -0.00001 -0.00102 -0.00015 -0.00117 1.06013 D31 -1.86892 0.00000 0.00376 -0.00023 0.00355 -1.86537 D32 1.78776 -0.00001 -0.00814 -0.00373 -0.01189 1.77588 D33 0.35941 0.00000 -0.00755 -0.00174 -0.00929 0.35012 D34 2.44691 0.00002 -0.00761 -0.00164 -0.00925 2.43766 D35 -1.72307 0.00000 -0.00756 -0.00172 -0.00927 -1.73234 D36 3.09987 0.00001 0.00150 0.00083 0.00231 3.10219 D37 -1.09581 0.00002 0.00144 0.00093 0.00236 -1.09346 D38 1.01740 0.00000 0.00149 0.00086 0.00233 1.01973 D39 -2.66288 0.00000 0.01224 0.00395 0.01620 -2.64668 D40 -0.57772 0.00001 0.01224 0.00405 0.01629 -0.56143 D41 1.50884 0.00001 0.01226 0.00399 0.01625 1.52509 D42 1.05269 0.00000 0.00047 0.00061 0.00108 1.05377 D43 3.13785 0.00001 0.00047 0.00071 0.00117 3.13902 D44 -1.05878 0.00001 0.00049 0.00064 0.00113 -1.05764 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.019379 0.000006 NO RMS Displacement 0.005061 0.000004 NO Predicted change in Energy=-2.674032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559882 -0.002021 -0.036089 2 8 0 -0.702512 -0.013278 -1.172690 3 1 0 0.189399 -0.237696 -0.873996 4 8 0 1.929865 -0.185492 -0.071438 5 6 0 2.402825 1.123508 -0.298854 6 1 0 1.537527 1.748358 -0.509295 7 1 0 2.925840 1.505149 0.583360 8 1 0 3.083948 1.147328 -1.154838 9 6 0 2.969564 -1.104733 0.163888 10 1 0 3.548082 -0.818605 1.047672 11 1 0 2.516896 -2.078985 0.330315 12 1 0 3.643061 -1.160559 -0.696782 13 6 0 -2.959051 0.244156 -0.576106 14 1 0 -3.234950 -0.549686 -1.269692 15 1 0 -3.686684 0.273393 0.235120 16 1 0 -2.989296 1.193495 -1.110491 17 6 0 -1.143773 1.120917 0.911117 18 1 0 -1.816869 1.182049 1.767418 19 1 0 -0.132481 0.943553 1.281993 20 1 0 -1.162191 2.075196 0.383774 21 6 0 -1.483978 -1.349747 0.675387 22 1 0 -1.760414 -2.149185 -0.011828 23 1 0 -0.466237 -1.529084 1.028466 24 1 0 -2.153980 -1.378028 1.535680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423753 0.000000 3 H 1.953872 0.966999 0.000000 4 O 3.494745 2.858640 1.917302 0.000000 5 C 4.127821 3.420379 2.661376 1.410280 0.000000 6 H 3.589108 2.925958 2.427935 2.021243 1.087872 7 H 4.772523 4.307467 3.556614 2.068573 1.094301 8 H 4.913019 3.960379 3.221114 2.069317 1.094169 9 C 4.666031 4.057322 3.091646 1.407607 2.345289 10 H 5.285134 4.862727 3.912929 2.066850 2.626128 11 H 4.590005 4.109837 3.202804 2.022703 3.265705 12 H 5.371158 4.519596 3.579226 2.068055 2.629352 13 C 1.519834 2.348224 3.199009 4.933638 5.440574 14 H 2.151178 2.590441 3.461225 5.314486 5.960421 15 H 2.161642 3.312007 4.063911 5.643596 6.171705 16 H 2.151005 2.586416 3.494043 5.213384 5.453313 17 C 1.526872 2.413165 2.609561 3.481288 3.747318 18 H 2.172718 3.363753 3.608027 4.391990 4.698800 19 H 2.160770 2.695539 2.479364 2.712893 2.993199 20 H 2.156218 2.644922 2.959435 3.857296 3.752470 21 C 1.525884 2.410856 2.537211 3.683417 4.708861 22 H 2.156644 2.651199 2.863372 4.180646 5.303345 23 H 2.158994 2.683018 2.391005 2.959110 4.126686 24 H 2.171820 3.362227 3.549411 4.547830 5.512501 6 7 8 9 10 6 H 0.000000 7 H 1.783384 0.000000 8 H 1.780275 1.781675 0.000000 9 C 3.262520 2.643738 2.612260 0.000000 10 H 3.613278 2.450021 2.988539 1.094361 0.000000 11 H 4.038894 3.616253 3.596710 1.087094 1.779468 12 H 3.595862 3.042888 2.418422 1.094288 1.780189 13 C 4.741973 6.129144 6.137466 6.124996 6.790353 14 H 5.351238 6.753627 6.543815 6.392122 7.173007 15 H 5.479239 6.735278 6.966864 6.797790 7.361694 16 H 4.600156 6.160770 6.073581 6.512596 7.172414 17 C 3.098487 4.100830 4.705581 4.736181 5.078769 18 H 4.093422 4.898946 5.706031 5.541716 5.770905 19 H 2.577858 3.186974 4.040431 3.881793 4.087377 20 H 2.862319 4.132406 4.610635 5.218400 5.567900 21 C 4.486783 5.254083 5.518247 4.489510 5.073691 22 H 5.129789 5.972385 5.970035 4.847107 5.574327 23 H 4.137803 4.572841 4.953162 3.568235 4.076752 24 H 5.251993 5.918123 6.407198 5.311045 5.750183 11 12 13 14 15 11 H 0.000000 12 H 1.779517 0.000000 13 C 6.017024 6.750976 0.000000 14 H 6.162996 6.928812 1.089664 0.000000 15 H 6.635296 7.526607 1.090134 1.773691 0.000000 16 H 6.565302 7.049885 1.089828 1.767588 1.773021 17 C 4.896652 5.541142 2.505151 3.452516 2.764357 18 H 5.610804 6.432023 2.770619 3.772784 2.582596 19 H 4.130451 4.753688 3.454155 4.285578 3.765291 20 H 5.549393 5.893060 2.739122 3.730991 3.105103 21 C 4.081404 5.310854 2.506512 2.736665 2.771341 22 H 4.291547 5.535710 2.735548 2.512942 3.104896 23 H 3.112698 4.471982 3.454440 3.729146 3.774864 24 H 4.874559 6.215855 2.781953 3.118455 2.601505 16 17 18 19 20 16 H 0.000000 17 C 2.738270 0.000000 18 H 3.107584 1.090893 0.000000 19 H 3.734681 1.091659 1.769090 0.000000 20 H 2.519631 1.090449 1.772227 1.774181 0.000000 21 C 3.453030 2.505093 2.777289 2.730153 3.452365 22 H 3.727025 3.453353 3.777039 3.726817 4.284831 23 H 4.284087 2.737761 3.117771 2.507908 3.727039 24 H 3.783213 2.766825 2.592554 3.088778 3.772968 21 22 23 24 21 C 0.000000 22 H 1.089855 0.000000 23 H 1.092073 1.772465 0.000000 24 H 1.090782 1.773234 1.768773 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.548014 -0.035171 -0.003799 2 8 0 -0.693740 0.185346 -1.121234 3 1 0 0.205908 -0.059205 -0.864495 4 8 0 1.945793 -0.093735 -0.059726 5 6 0 2.374475 1.249761 -0.047888 6 1 0 1.488376 1.873174 -0.146123 7 1 0 2.886866 1.484632 0.890081 8 1 0 3.052175 1.448767 -0.883546 9 6 0 3.016027 -1.005307 0.010947 10 1 0 3.587063 -0.862800 0.933572 11 1 0 2.596363 -2.008060 -0.000987 12 1 0 3.688734 -0.884034 -0.843585 13 6 0 -2.955997 0.257128 -0.495776 14 1 0 -3.207240 -0.408615 -1.321021 15 1 0 -3.682058 0.116757 0.305174 16 1 0 -3.019121 1.285180 -0.851937 17 6 0 -1.166885 0.913482 1.130280 18 1 0 -1.839379 0.798221 1.981464 19 1 0 -0.149293 0.706247 1.466849 20 1 0 -1.218334 1.945525 0.781970 21 6 0 -1.425575 -1.485118 0.455533 22 1 0 -1.677153 -2.157522 -0.364446 23 1 0 -0.401518 -1.690898 0.774260 24 1 0 -2.092000 -1.688913 1.294670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2361996 0.8787933 0.8176362 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0311680763 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000871 -0.000111 0.000093 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679206915 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0055 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 -0.000055153 0.000025332 0.000031224 2 8 0.000044203 -0.000009517 -0.000042617 3 1 -0.000010034 -0.000000686 -0.000001737 4 8 0.000027385 -0.000011887 0.000016163 5 6 -0.000056712 0.000012071 -0.000017046 6 1 0.000015509 -0.000007690 0.000012155 7 1 0.000014407 -0.000008360 0.000000822 8 1 0.000016886 0.000008542 -0.000009787 9 6 -0.000051146 -0.000000756 0.000018873 10 1 0.000006525 0.000012510 0.000004837 11 1 -0.000001840 -0.000006682 -0.000011205 12 1 0.000025409 -0.000001799 -0.000011779 13 6 0.000023989 0.000000021 -0.000006081 14 1 0.000002517 -0.000003168 0.000002719 15 1 -0.000009404 -0.000001341 0.000008364 16 1 0.000001919 0.000002520 0.000006730 17 6 0.000010626 -0.000020115 0.000018896 18 1 -0.000004424 -0.000013057 -0.000014295 19 1 -0.000002802 0.000004621 -0.000018498 20 1 -0.000000327 0.000005532 0.000006772 21 6 -0.000018209 0.000002841 0.000024264 22 1 0.000008468 0.000002534 -0.000007855 23 1 0.000003473 0.000002955 -0.000004589 24 1 0.000008734 0.000005580 -0.000006329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056712 RMS 0.000017713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051907 RMS 0.000010557 Search for a local minimum. Step number 54 out of a maximum of 119 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 30 33 35 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 DE= -4.17D-07 DEPred=-2.67D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.58D-02 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00013 0.00227 0.00336 0.00375 0.00396 Eigenvalues --- 0.00489 0.00678 0.00780 0.00863 0.00986 Eigenvalues --- 0.01947 0.02734 0.03869 0.05612 0.05628 Eigenvalues --- 0.05679 0.05695 0.05734 0.05852 0.06640 Eigenvalues --- 0.06837 0.07627 0.07692 0.08016 0.08109 Eigenvalues --- 0.12488 0.13218 0.14413 0.15486 0.15836 Eigenvalues --- 0.15940 0.16001 0.16004 0.16016 0.16049 Eigenvalues --- 0.16111 0.16185 0.16196 0.16510 0.16769 Eigenvalues --- 0.17326 0.18008 0.19378 0.21462 0.29750 Eigenvalues --- 0.30393 0.31831 0.32070 0.34400 0.34432 Eigenvalues --- 0.34494 0.34596 0.34616 0.34668 0.34757 Eigenvalues --- 0.34803 0.34830 0.34891 0.34908 0.35167 Eigenvalues --- 0.35301 0.36981 0.39526 0.41627 0.43508 Eigenvalues --- 0.51840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.42184218D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44373 -0.62169 0.04382 0.05233 0.08179 Iteration 1 RMS(Cart)= 0.00266774 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69050 0.00005 0.00007 0.00003 0.00010 2.69061 R2 2.87207 -0.00002 -0.00004 -0.00002 -0.00006 2.87201 R3 2.88537 -0.00002 -0.00004 0.00002 -0.00002 2.88535 R4 2.88350 -0.00001 -0.00002 0.00003 0.00001 2.88351 R5 1.82736 -0.00001 0.00000 -0.00002 -0.00002 1.82735 R6 3.62317 0.00000 0.00004 0.00034 0.00039 3.62356 R7 2.66504 0.00000 0.00002 -0.00004 -0.00002 2.66503 R8 2.65999 -0.00002 0.00000 -0.00009 -0.00008 2.65991 R9 2.05578 -0.00002 0.00000 -0.00001 -0.00002 2.05576 R10 2.06793 0.00000 -0.00001 0.00002 0.00001 2.06794 R11 2.06768 0.00002 0.00001 0.00002 0.00003 2.06771 R12 2.06804 0.00001 -0.00001 0.00002 0.00001 2.06806 R13 2.05431 0.00000 0.00001 -0.00001 0.00000 2.05431 R14 2.06791 0.00002 0.00000 0.00003 0.00003 2.06794 R15 2.05917 0.00000 -0.00002 0.00001 -0.00002 2.05915 R16 2.06005 0.00001 0.00000 0.00001 0.00001 2.06006 R17 2.05948 0.00000 -0.00003 0.00001 -0.00002 2.05946 R18 2.06149 -0.00001 -0.00001 0.00000 -0.00001 2.06148 R19 2.06294 -0.00001 0.00001 -0.00003 -0.00002 2.06292 R20 2.06065 0.00000 0.00001 0.00000 0.00001 2.06066 R21 2.05953 0.00000 0.00001 0.00000 0.00001 2.05953 R22 2.06372 0.00000 0.00002 0.00000 0.00001 2.06373 R23 2.06128 -0.00001 0.00000 -0.00001 -0.00001 2.06127 A1 1.84628 0.00000 0.00004 -0.00002 0.00002 1.84630 A2 1.91446 0.00001 0.00001 0.00009 0.00010 1.91457 A3 1.91271 0.00000 -0.00008 0.00005 -0.00003 1.91269 A4 1.93070 0.00001 0.00002 -0.00001 0.00001 1.93071 A5 1.93321 0.00001 0.00002 -0.00003 -0.00001 1.93320 A6 1.92492 -0.00002 -0.00002 -0.00008 -0.00010 1.92482 A7 1.88670 -0.00003 -0.00008 0.00000 -0.00008 1.88662 A8 1.83611 -0.00001 0.00053 -0.00053 0.00000 1.83611 A9 2.37850 0.00000 0.00092 0.00162 0.00254 2.38104 A10 1.96644 0.00001 -0.00005 0.00003 -0.00002 1.96642 A11 1.87294 0.00001 0.00011 -0.00006 0.00005 1.87300 A12 1.93263 -0.00001 -0.00004 0.00001 -0.00003 1.93260 A13 1.93384 0.00001 -0.00009 0.00011 0.00002 1.93386 A14 1.91324 0.00000 0.00000 -0.00001 -0.00001 1.91323 A15 1.90848 0.00000 0.00002 0.00004 0.00006 1.90854 A16 1.90242 -0.00001 0.00000 -0.00009 -0.00008 1.90234 A17 1.93342 -0.00001 -0.00004 0.00002 -0.00002 1.93340 A18 1.87894 0.00000 0.00008 0.00000 0.00007 1.87901 A19 1.93524 0.00001 -0.00006 0.00008 0.00002 1.93526 A20 1.90795 0.00001 0.00004 0.00002 0.00006 1.90801 A21 1.89985 -0.00001 0.00000 -0.00009 -0.00009 1.89977 A22 1.90813 -0.00001 -0.00001 -0.00003 -0.00003 1.90809 A23 1.91905 -0.00001 -0.00008 0.00000 -0.00008 1.91897 A24 1.93308 0.00000 -0.00002 0.00000 -0.00002 1.93306 A25 1.91864 0.00000 0.00002 0.00002 0.00004 1.91868 A26 1.90096 0.00000 0.00002 -0.00001 0.00001 1.90097 A27 1.89175 0.00001 0.00004 0.00000 0.00005 1.89180 A28 1.89970 0.00000 0.00002 -0.00002 0.00000 1.89970 A29 1.93908 -0.00003 -0.00004 -0.00008 -0.00012 1.93896 A30 1.92168 -0.00001 -0.00004 -0.00002 -0.00006 1.92162 A31 1.91665 0.00001 0.00005 0.00004 0.00009 1.91674 A32 1.89022 0.00002 0.00004 0.00005 0.00009 1.89031 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89877 -0.00001 0.00000 0.00000 0.00000 1.89877 A35 1.91905 -0.00001 0.00007 -0.00002 0.00004 1.91909 A36 1.92000 -0.00001 -0.00007 -0.00003 -0.00010 1.91990 A37 1.93916 0.00000 0.00002 -0.00001 0.00001 1.93917 A38 1.89630 0.00000 -0.00004 0.00001 -0.00004 1.89627 A39 1.89916 0.00001 0.00003 0.00004 0.00007 1.89924 A40 1.88934 0.00000 0.00000 0.00002 0.00001 1.88935 A41 2.91498 -0.00001 -0.00012 -0.00072 -0.00084 2.91414 A42 3.31811 -0.00001 -0.00054 0.00059 0.00006 3.31816 D1 -3.06446 0.00000 -0.00043 0.00072 0.00028 -3.06418 D2 1.13598 -0.00001 -0.00049 0.00069 0.00020 1.13619 D3 -0.97967 0.00001 -0.00043 0.00070 0.00027 -0.97940 D4 1.04466 0.00000 -0.00049 -0.00002 -0.00051 1.04415 D5 -3.13667 -0.00001 -0.00053 -0.00003 -0.00056 -3.13723 D6 -1.03666 -0.00001 -0.00051 -0.00004 -0.00055 -1.03720 D7 3.11666 0.00001 -0.00044 0.00007 -0.00037 3.11629 D8 -1.06467 0.00001 -0.00049 0.00006 -0.00042 -1.06509 D9 1.03534 0.00001 -0.00046 0.00006 -0.00041 1.03493 D10 -1.02657 0.00000 -0.00043 -0.00006 -0.00049 -1.02706 D11 1.07528 0.00000 -0.00048 -0.00007 -0.00054 1.07474 D12 -3.10789 -0.00001 -0.00046 -0.00007 -0.00053 -3.10842 D13 3.09259 0.00001 0.00011 0.00016 0.00028 3.09287 D14 -1.09658 0.00001 0.00011 0.00017 0.00028 -1.09630 D15 0.99380 0.00001 0.00011 0.00019 0.00030 0.99409 D16 1.06247 0.00000 0.00005 0.00013 0.00018 1.06265 D17 -3.12670 0.00000 0.00004 0.00014 0.00018 -3.12652 D18 -1.03633 0.00000 0.00004 0.00016 0.00020 -1.03612 D19 -1.08231 0.00000 0.00002 0.00023 0.00025 -1.08206 D20 1.01171 0.00000 0.00001 0.00024 0.00025 1.01196 D21 3.10208 0.00000 0.00001 0.00026 0.00027 3.10235 D22 -1.01018 0.00000 -0.00024 0.00014 -0.00010 -1.01028 D23 1.07760 0.00000 -0.00029 0.00011 -0.00018 1.07742 D24 -3.11372 0.00000 -0.00033 0.00011 -0.00022 -3.11394 D25 1.02036 0.00001 -0.00022 0.00013 -0.00009 1.02027 D26 3.10814 0.00000 -0.00028 0.00011 -0.00017 3.10797 D27 -1.08318 0.00000 -0.00032 0.00010 -0.00021 -1.08339 D28 -3.11952 0.00001 -0.00019 0.00004 -0.00015 -3.11966 D29 -1.03174 0.00000 -0.00025 0.00002 -0.00023 -1.03196 D30 1.06013 0.00000 -0.00028 0.00001 -0.00027 1.05986 D31 -1.86537 0.00000 0.00063 0.00026 0.00089 -1.86448 D32 1.77588 -0.00001 -0.00335 -0.00257 -0.00593 1.76995 D33 0.35012 0.00001 -0.00173 -0.00214 -0.00387 0.34625 D34 2.43766 0.00001 -0.00168 -0.00219 -0.00387 2.43379 D35 -1.73234 0.00000 -0.00176 -0.00222 -0.00398 -1.73632 D36 3.10219 0.00001 0.00103 0.00028 0.00131 3.10350 D37 -1.09346 0.00001 0.00108 0.00023 0.00131 -1.09214 D38 1.01973 0.00000 0.00100 0.00020 0.00120 1.02093 D39 -2.64668 0.00000 0.00386 0.00265 0.00651 -2.64017 D40 -0.56143 0.00000 0.00393 0.00268 0.00661 -0.55482 D41 1.52509 0.00001 0.00393 0.00269 0.00662 1.53172 D42 1.05377 0.00000 0.00015 0.00011 0.00026 1.05403 D43 3.13902 0.00001 0.00022 0.00014 0.00036 3.13938 D44 -1.05764 0.00001 0.00023 0.00015 0.00038 -1.05727 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.009712 0.000006 NO RMS Displacement 0.002669 0.000004 NO Predicted change in Energy=-5.957670D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559739 -0.001926 -0.036438 2 8 0 -0.703660 -0.012859 -1.174085 3 1 0 0.188444 -0.237957 -0.876509 4 8 0 1.929419 -0.186279 -0.074536 5 6 0 2.401984 1.123081 -0.300637 6 1 0 1.536870 1.747209 -0.513917 7 1 0 2.921870 1.505267 0.583198 8 1 0 3.085901 1.147360 -1.154399 9 6 0 2.969033 -1.104231 0.165881 10 1 0 3.543181 -0.817088 1.052191 11 1 0 2.516780 -2.078979 0.330535 12 1 0 3.646598 -1.159566 -0.691642 13 6 0 -2.959445 0.244949 -0.574659 14 1 0 -3.236128 -0.548204 -1.268707 15 1 0 -3.686175 0.273416 0.237410 16 1 0 -2.990216 1.194821 -1.108045 17 6 0 -1.142232 1.120280 0.911007 18 1 0 -1.814271 1.180809 1.768174 19 1 0 -0.130490 0.942451 1.280405 20 1 0 -1.161184 2.074987 0.384445 21 6 0 -1.483404 -1.350060 0.674225 22 1 0 -1.760971 -2.149071 -0.013037 23 1 0 -0.465225 -1.529874 1.025818 24 1 0 -2.152234 -1.378534 1.535414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423808 0.000000 3 H 1.953861 0.966990 0.000000 4 O 3.494233 2.858704 1.917505 0.000000 5 C 4.126826 3.420277 2.661544 1.410271 0.000000 6 H 3.588377 2.924661 2.427059 2.021269 1.087863 7 H 4.768690 4.305487 3.555446 2.068551 1.094309 8 H 4.914536 3.963240 3.223598 2.069336 1.094186 9 C 4.665382 4.058975 3.093329 1.407563 2.345230 10 H 5.281041 4.861969 3.912740 2.066799 2.626162 11 H 4.589861 4.111443 3.204289 2.022717 3.265692 12 H 5.373581 4.524647 3.583625 2.068045 2.629149 13 C 1.519804 2.348263 3.198986 4.933262 5.439772 14 H 2.151090 2.590163 3.460891 5.314124 5.959754 15 H 2.161605 3.312049 4.063864 5.643007 6.170665 16 H 2.151002 2.586734 3.494330 5.213290 5.452787 17 C 1.526863 2.413288 2.609736 3.480436 3.745605 18 H 2.172619 3.363805 3.608062 4.390869 4.696820 19 H 2.160712 2.695489 2.479387 2.711664 2.990944 20 H 2.156282 2.645268 2.959934 3.856918 3.751216 21 C 1.525889 2.410882 2.537050 3.682715 4.707762 22 H 2.156681 2.651290 2.863242 4.180348 5.302818 23 H 2.158930 2.682864 2.390644 2.958098 4.125353 24 H 2.171825 3.362264 3.549234 4.546791 5.510904 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780318 1.781642 0.000000 9 C 3.262503 2.643077 2.612750 0.000000 10 H 3.612976 2.449349 2.989515 1.094368 0.000000 11 H 4.038940 3.615902 3.596970 1.087095 1.779510 12 H 3.596092 3.041674 2.418767 1.094305 1.780152 13 C 4.741026 6.125268 6.139760 6.124993 6.786656 14 H 5.349780 6.750351 6.546454 6.393061 7.170627 15 H 5.478755 6.730772 6.968639 6.796677 7.356402 16 H 4.599199 6.157065 6.076479 6.513155 7.169357 17 C 3.098554 4.095437 4.705715 4.733515 5.072122 18 H 4.093763 4.892901 5.705632 5.537937 5.762509 19 H 2.578239 3.181158 4.039237 3.877901 4.079695 20 H 2.862514 4.127398 4.611535 5.216693 5.562465 21 C 4.486292 5.250487 5.519014 4.488100 5.068873 22 H 5.129097 5.969814 5.971711 4.847333 5.571617 23 H 4.137444 4.569508 4.952921 3.565780 4.071372 24 H 5.251621 5.913507 6.407285 5.308318 5.743386 11 12 13 14 15 11 H 0.000000 12 H 1.779510 0.000000 13 C 6.017396 6.754713 0.000000 14 H 6.164154 6.933879 1.089655 0.000000 15 H 6.634688 7.529020 1.090139 1.773694 0.000000 16 H 6.566147 7.054349 1.089818 1.767604 1.773019 17 C 4.894954 5.540675 2.505129 3.452448 2.764518 18 H 5.608121 6.430330 2.770582 3.772772 2.582755 19 H 4.127872 4.751193 3.454093 4.285442 3.765414 20 H 5.548491 5.893645 2.739099 3.730876 3.105295 21 C 4.080553 5.312137 2.506484 2.736787 2.771044 22 H 4.292098 5.539082 2.735524 2.513080 3.104445 23 H 3.110833 4.471452 3.454368 3.729132 3.774648 24 H 4.872581 6.215640 2.782031 3.118873 2.601294 16 17 18 19 20 16 H 0.000000 17 C 2.738097 0.000000 18 H 3.107359 1.090887 0.000000 19 H 3.734491 1.091650 1.769139 0.000000 20 H 2.519440 1.090455 1.772225 1.774179 0.000000 21 C 3.453026 2.505004 2.776958 2.730098 3.452353 22 H 3.727157 3.453310 3.776725 3.726790 4.284903 23 H 4.284031 2.737670 3.117502 2.507838 3.727028 24 H 3.783153 2.766597 2.592033 3.088600 3.772760 21 22 23 24 21 C 0.000000 22 H 1.089858 0.000000 23 H 1.092080 1.772451 0.000000 24 H 1.090776 1.773278 1.768783 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547745 -0.035147 -0.003740 2 8 0 -0.694769 0.187347 -1.121845 3 1 0 0.205103 -0.057941 -0.866630 4 8 0 1.945501 -0.093804 -0.062543 5 6 0 2.373691 1.249808 -0.047587 6 1 0 1.487754 1.873098 -0.147946 7 1 0 2.882910 1.483627 0.892380 8 1 0 3.054177 1.450092 -0.880694 9 6 0 3.015677 -1.005050 0.012199 10 1 0 3.582292 -0.863312 0.937672 11 1 0 2.596505 -2.007967 -0.002882 12 1 0 3.692451 -0.882567 -0.838964 13 6 0 -2.956292 0.258048 -0.493471 14 1 0 -3.208285 -0.405900 -1.319922 15 1 0 -3.681430 0.115705 0.307976 16 1 0 -3.020018 1.286886 -0.847215 17 6 0 -1.165277 0.911333 1.131692 18 1 0 -1.836701 0.794204 1.983457 19 1 0 -0.147216 0.703549 1.466472 20 1 0 -1.217332 1.944088 0.785571 21 6 0 -1.424778 -1.485926 0.452829 22 1 0 -1.677441 -2.156883 -0.368004 23 1 0 -0.400264 -1.692241 0.769761 24 1 0 -2.090026 -1.691171 1.292538 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2363332 0.8790297 0.8178621 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0531733069 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000643 -0.000077 -0.000020 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207061 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0055 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 -0.000038145 0.000012463 0.000022024 2 8 0.000026440 0.000001265 -0.000011859 3 1 -0.000009935 -0.000003509 -0.000003432 4 8 0.000014576 0.000003980 0.000009586 5 6 -0.000033486 0.000015070 -0.000017621 6 1 0.000008119 -0.000009384 0.000009532 7 1 0.000007323 -0.000003946 0.000003126 8 1 0.000008032 0.000002970 -0.000003236 9 6 -0.000023827 -0.000011178 0.000007859 10 1 0.000004862 0.000006401 0.000007112 11 1 -0.000003928 -0.000003307 -0.000006632 12 1 0.000016899 -0.000003125 -0.000009283 13 6 0.000016970 -0.000004422 -0.000005012 14 1 -0.000004105 -0.000004255 -0.000001494 15 1 -0.000007264 0.000001172 0.000005451 16 1 0.000000846 0.000005825 -0.000000071 17 6 0.000013675 -0.000014847 0.000005063 18 1 -0.000001139 -0.000008030 -0.000007871 19 1 -0.000004710 0.000008174 -0.000009640 20 1 0.000000467 0.000000014 0.000005379 21 6 0.000000355 0.000002376 0.000014481 22 1 0.000005079 0.000004949 -0.000005193 23 1 -0.000002424 -0.000001665 -0.000001030 24 1 0.000005320 0.000003011 -0.000007240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038145 RMS 0.000010814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021920 RMS 0.000006159 Search for a local minimum. Step number 55 out of a maximum of 119 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 30 33 35 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 DE= -1.46D-07 DEPred=-5.96D-08 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.51D-02 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00012 0.00226 0.00338 0.00356 0.00377 Eigenvalues --- 0.00478 0.00683 0.00729 0.00832 0.00985 Eigenvalues --- 0.01883 0.02797 0.03883 0.05598 0.05638 Eigenvalues --- 0.05675 0.05696 0.05737 0.05837 0.06608 Eigenvalues --- 0.06757 0.07640 0.07651 0.08009 0.08113 Eigenvalues --- 0.12632 0.13232 0.14919 0.15507 0.15814 Eigenvalues --- 0.15943 0.15958 0.16002 0.16007 0.16054 Eigenvalues --- 0.16068 0.16156 0.16192 0.16282 0.16988 Eigenvalues --- 0.17159 0.17974 0.19690 0.21060 0.29510 Eigenvalues --- 0.30413 0.31425 0.32104 0.34411 0.34424 Eigenvalues --- 0.34491 0.34554 0.34602 0.34667 0.34710 Eigenvalues --- 0.34766 0.34804 0.34881 0.34934 0.35163 Eigenvalues --- 0.35279 0.36394 0.39968 0.41297 0.42139 Eigenvalues --- 0.51504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-8.86476411D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.48390 -0.31828 -0.59255 0.41812 0.00881 Iteration 1 RMS(Cart)= 0.00117528 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69061 0.00002 0.00011 -0.00002 0.00009 2.69070 R2 2.87201 -0.00001 -0.00005 0.00000 -0.00004 2.87197 R3 2.88535 -0.00001 -0.00004 -0.00001 -0.00005 2.88530 R4 2.88351 -0.00001 -0.00002 0.00001 -0.00001 2.88350 R5 1.82735 -0.00001 -0.00004 0.00002 -0.00002 1.82733 R6 3.62356 0.00000 0.00002 0.00006 0.00008 3.62364 R7 2.66503 0.00000 -0.00001 0.00000 -0.00001 2.66502 R8 2.65991 0.00000 -0.00004 0.00001 -0.00003 2.65987 R9 2.05576 -0.00001 -0.00003 0.00000 -0.00003 2.05573 R10 2.06794 0.00000 0.00001 0.00001 0.00002 2.06796 R11 2.06771 0.00001 0.00002 0.00000 0.00002 2.06773 R12 2.06806 0.00001 0.00002 0.00001 0.00003 2.06808 R13 2.05431 0.00000 0.00001 0.00000 0.00001 2.05432 R14 2.06794 0.00002 0.00004 0.00001 0.00005 2.06798 R15 2.05915 0.00001 0.00000 0.00001 0.00000 2.05915 R16 2.06006 0.00001 0.00002 0.00000 0.00002 2.06009 R17 2.05946 0.00000 0.00000 0.00001 0.00000 2.05946 R18 2.06148 -0.00001 -0.00001 0.00000 -0.00001 2.06146 R19 2.06292 -0.00001 -0.00002 0.00000 -0.00003 2.06289 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R23 2.06127 -0.00001 -0.00002 -0.00001 -0.00002 2.06124 A1 1.84630 0.00000 0.00000 -0.00001 -0.00001 1.84629 A2 1.91457 0.00000 0.00002 0.00000 0.00002 1.91458 A3 1.91269 0.00000 -0.00007 0.00002 -0.00004 1.91264 A4 1.93071 0.00000 0.00007 -0.00001 0.00006 1.93077 A5 1.93320 0.00000 0.00004 -0.00002 0.00003 1.93323 A6 1.92482 -0.00001 -0.00006 0.00001 -0.00005 1.92477 A7 1.88662 -0.00001 -0.00006 0.00000 -0.00006 1.88656 A8 1.83611 -0.00001 -0.00014 0.00008 -0.00005 1.83606 A9 2.38104 -0.00001 0.00087 0.00005 0.00093 2.38197 A10 1.96642 0.00002 0.00003 0.00012 0.00016 1.96657 A11 1.87300 0.00000 0.00005 -0.00004 0.00001 1.87301 A12 1.93260 -0.00001 -0.00003 0.00000 -0.00003 1.93258 A13 1.93386 0.00001 0.00000 0.00000 0.00001 1.93387 A14 1.91323 0.00000 0.00001 0.00000 0.00000 1.91323 A15 1.90854 0.00000 0.00002 0.00004 0.00006 1.90860 A16 1.90234 0.00000 -0.00006 0.00000 -0.00006 1.90228 A17 1.93340 -0.00001 -0.00001 0.00000 -0.00002 1.93338 A18 1.87901 0.00000 0.00004 -0.00002 0.00002 1.87903 A19 1.93526 0.00001 0.00003 0.00002 0.00005 1.93531 A20 1.90801 0.00001 0.00004 0.00001 0.00005 1.90806 A21 1.89977 0.00000 -0.00006 0.00000 -0.00006 1.89971 A22 1.90809 0.00000 -0.00004 0.00000 -0.00004 1.90806 A23 1.91897 0.00000 -0.00003 0.00001 -0.00002 1.91895 A24 1.93306 0.00000 -0.00001 0.00001 0.00000 1.93306 A25 1.91868 0.00000 0.00002 0.00000 0.00001 1.91869 A26 1.90097 0.00000 -0.00001 0.00000 -0.00001 1.90096 A27 1.89180 0.00000 0.00004 0.00000 0.00003 1.89183 A28 1.89970 0.00000 -0.00001 -0.00001 -0.00002 1.89968 A29 1.93896 -0.00001 -0.00010 -0.00001 -0.00011 1.93885 A30 1.92162 0.00000 -0.00002 0.00001 -0.00001 1.92161 A31 1.91674 0.00001 0.00007 0.00002 0.00009 1.91684 A32 1.89031 0.00001 0.00007 0.00000 0.00007 1.89038 A33 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A34 1.89877 -0.00001 -0.00002 -0.00002 -0.00004 1.89873 A35 1.91909 -0.00001 0.00000 -0.00002 -0.00002 1.91907 A36 1.91990 0.00000 -0.00004 0.00003 -0.00001 1.91990 A37 1.93917 0.00000 0.00001 -0.00001 0.00000 1.93917 A38 1.89627 0.00000 -0.00003 0.00000 -0.00003 1.89624 A39 1.89924 0.00001 0.00005 0.00000 0.00005 1.89929 A40 1.88935 0.00000 0.00000 0.00000 0.00000 1.88935 A41 2.91414 0.00000 -0.00031 -0.00001 -0.00032 2.91382 A42 3.31816 0.00000 -0.00005 0.00014 0.00008 3.31825 D1 -3.06418 0.00001 0.00010 0.00036 0.00046 -3.06372 D2 1.13619 0.00000 0.00001 0.00037 0.00038 1.13657 D3 -0.97940 0.00001 0.00012 0.00034 0.00046 -0.97894 D4 1.04415 0.00000 -0.00025 0.00016 -0.00008 1.04407 D5 -3.13723 0.00000 -0.00029 0.00017 -0.00011 -3.13734 D6 -1.03720 0.00000 -0.00029 0.00017 -0.00013 -1.03733 D7 3.11629 0.00000 -0.00019 0.00015 -0.00004 3.11625 D8 -1.06509 0.00000 -0.00023 0.00016 -0.00006 -1.06516 D9 1.03493 0.00000 -0.00023 0.00016 -0.00008 1.03486 D10 -1.02706 0.00000 -0.00019 0.00015 -0.00004 -1.02711 D11 1.07474 0.00000 -0.00023 0.00016 -0.00007 1.07467 D12 -3.10842 0.00000 -0.00024 0.00015 -0.00008 -3.10851 D13 3.09287 0.00000 0.00046 0.00006 0.00053 3.09339 D14 -1.09630 0.00001 0.00048 0.00006 0.00054 -1.09576 D15 0.99409 0.00001 0.00048 0.00006 0.00054 0.99464 D16 1.06265 0.00000 0.00041 0.00008 0.00049 1.06314 D17 -3.12652 0.00000 0.00043 0.00007 0.00050 -3.12602 D18 -1.03612 0.00000 0.00043 0.00007 0.00051 -1.03562 D19 -1.08206 0.00000 0.00035 0.00010 0.00045 -1.08161 D20 1.01196 0.00000 0.00037 0.00010 0.00046 1.01242 D21 3.10235 0.00000 0.00037 0.00010 0.00047 3.10282 D22 -1.01028 0.00000 0.00004 0.00015 0.00018 -1.01009 D23 1.07742 0.00000 -0.00002 0.00016 0.00013 1.07755 D24 -3.11394 0.00000 -0.00004 0.00017 0.00013 -3.11381 D25 1.02027 0.00000 0.00002 0.00014 0.00017 1.02044 D26 3.10797 0.00000 -0.00004 0.00015 0.00011 3.10809 D27 -1.08339 0.00000 -0.00005 0.00017 0.00011 -1.08328 D28 -3.11966 0.00000 0.00009 0.00013 0.00022 -3.11944 D29 -1.03196 0.00000 0.00004 0.00013 0.00017 -1.03179 D30 1.05986 0.00000 0.00002 0.00015 0.00017 1.06003 D31 -1.86448 0.00000 -0.00011 0.00000 -0.00012 -1.86459 D32 1.76995 0.00000 -0.00238 -0.00067 -0.00304 1.76691 D33 0.34625 0.00001 -0.00106 -0.00020 -0.00126 0.34499 D34 2.43379 0.00000 -0.00103 -0.00023 -0.00126 2.43253 D35 -1.73632 0.00000 -0.00112 -0.00023 -0.00135 -1.73767 D36 3.10350 0.00001 0.00060 0.00024 0.00085 3.10435 D37 -1.09214 0.00000 0.00063 0.00022 0.00085 -1.09130 D38 1.02093 0.00000 0.00054 0.00022 0.00076 1.02169 D39 -2.64017 0.00000 0.00207 0.00093 0.00300 -2.63718 D40 -0.55482 0.00000 0.00213 0.00092 0.00306 -0.55176 D41 1.53172 0.00000 0.00213 0.00092 0.00305 1.53477 D42 1.05403 0.00000 0.00011 0.00027 0.00039 1.05442 D43 3.13938 0.00000 0.00018 0.00027 0.00045 3.13983 D44 -1.05727 0.00000 0.00018 0.00026 0.00044 -1.05682 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004577 0.000006 NO RMS Displacement 0.001175 0.000004 NO Predicted change in Energy=-2.714889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559676 -0.001738 -0.036538 2 8 0 -0.704072 -0.012238 -1.174606 3 1 0 0.188075 -0.237734 -0.877499 4 8 0 1.929234 -0.186490 -0.075791 5 6 0 2.401847 1.122898 -0.301605 6 1 0 1.536881 1.746883 -0.515819 7 1 0 2.920810 1.505253 0.582711 8 1 0 3.086676 1.147147 -1.154651 9 6 0 2.968506 -1.104210 0.166875 10 1 0 3.540777 -0.816832 1.054340 11 1 0 2.516114 -2.079043 0.330663 12 1 0 3.647919 -1.159524 -0.689220 13 6 0 -2.959623 0.245136 -0.574066 14 1 0 -3.236473 -0.547807 -1.268292 15 1 0 -3.686021 0.273167 0.238330 16 1 0 -2.990781 1.195222 -1.107052 17 6 0 -1.141837 1.120141 0.911106 18 1 0 -1.813255 1.179896 1.768805 19 1 0 -0.129732 0.942524 1.279569 20 1 0 -1.161577 2.075152 0.385123 21 6 0 -1.482827 -1.350089 0.673647 22 1 0 -1.760420 -2.148918 -0.013815 23 1 0 -0.464489 -1.529811 1.024831 24 1 0 -2.151349 -1.378983 1.535046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423856 0.000000 3 H 1.953854 0.966979 0.000000 4 O 3.494019 2.858682 1.917550 0.000000 5 C 4.126588 3.420146 2.661533 1.410266 0.000000 6 H 3.588321 2.924103 2.426683 2.021261 1.087847 7 H 4.767520 4.304731 3.555004 2.068536 1.094318 8 H 4.915151 3.964133 3.224375 2.069347 1.094197 9 C 4.664897 4.059533 3.093912 1.407545 2.345333 10 H 5.279111 4.861514 3.912539 2.066784 2.626461 11 H 4.589346 4.111827 3.204659 2.022718 3.265769 12 H 5.374524 4.526775 3.585479 2.068082 2.629142 13 C 1.519781 2.348275 3.198943 4.933103 5.439675 14 H 2.151060 2.590109 3.460693 5.313864 5.959563 15 H 2.161589 3.312079 4.063831 5.642788 6.170552 16 H 2.150993 2.586805 3.494451 5.213365 5.452927 17 C 1.526837 2.413321 2.609904 3.480335 3.745447 18 H 2.172516 3.363798 3.608036 4.390418 4.696480 19 H 2.160673 2.695258 2.479305 2.711276 2.990240 20 H 2.156328 2.645612 2.960611 3.857536 3.751849 21 C 1.525884 2.410881 2.536790 3.682090 4.707173 22 H 2.156664 2.651171 2.862728 4.179535 5.302081 23 H 2.158923 2.682900 2.390432 2.957329 4.124582 24 H 2.171811 3.362264 3.549047 4.546207 5.510380 6 7 8 9 10 6 H 0.000000 7 H 1.783371 0.000000 8 H 1.780353 1.781623 0.000000 9 C 3.262568 2.642819 2.613236 0.000000 10 H 3.612981 2.449259 2.990495 1.094383 0.000000 11 H 4.038952 3.615866 3.597221 1.087100 1.779556 12 H 3.596352 3.040975 2.419162 1.094330 1.780146 13 C 4.741011 6.124175 6.140720 6.124740 6.784886 14 H 5.349460 6.749326 6.547366 6.393048 7.169248 15 H 5.478986 6.729550 6.969481 6.795956 7.353950 16 H 4.599305 6.156161 6.077834 6.513323 7.168069 17 C 3.099105 4.094051 4.706210 4.732499 5.069443 18 H 4.094434 4.891221 5.705874 5.536114 5.758736 19 H 2.578373 3.179320 4.038884 3.876376 4.076603 20 H 2.863762 4.126707 4.612999 5.216662 5.560895 21 C 4.486056 5.249121 5.518988 4.486830 5.066151 22 H 5.128495 5.968477 5.971590 4.846319 5.569389 23 H 4.137125 4.568077 4.952476 3.564083 4.068337 24 H 5.251678 5.912068 6.407239 5.306629 5.739981 11 12 13 14 15 11 H 0.000000 12 H 1.779511 0.000000 13 C 6.016979 6.756177 0.000000 14 H 6.163895 6.935732 1.089658 0.000000 15 H 6.633845 7.529915 1.090151 1.773698 0.000000 16 H 6.566104 7.056326 1.089820 1.767630 1.773019 17 C 4.894109 5.540729 2.505138 3.452438 2.764573 18 H 5.606458 6.429556 2.770737 3.772859 2.582975 19 H 4.126838 4.750303 3.454070 4.285385 3.765556 20 H 5.548487 5.894793 2.738973 3.730803 3.105079 21 C 4.079282 5.312087 2.506483 2.736797 2.771016 22 H 4.290954 5.539422 2.735592 2.513166 3.104516 23 H 3.109263 4.470680 3.454360 3.729161 3.774597 24 H 4.870917 6.215064 2.781983 3.118823 2.601210 16 17 18 19 20 16 H 0.000000 17 C 2.738100 0.000000 18 H 3.107628 1.090880 0.000000 19 H 3.734356 1.091637 1.769166 0.000000 20 H 2.519295 1.090456 1.772214 1.774143 0.000000 21 C 3.453031 2.504935 2.776577 2.730217 3.452351 22 H 3.727228 3.453241 3.776444 3.726795 4.284919 23 H 4.284026 2.737513 3.116917 2.507866 3.727052 24 H 3.783102 2.766593 2.591681 3.088948 3.772668 21 22 23 24 21 C 0.000000 22 H 1.089857 0.000000 23 H 1.092082 1.772432 0.000000 24 H 1.090764 1.773301 1.768775 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547637 -0.035107 -0.003691 2 8 0 -0.695141 0.188655 -1.121970 3 1 0 0.204796 -0.057052 -0.867429 4 8 0 1.945376 -0.093710 -0.063668 5 6 0 2.373534 1.249894 -0.047537 6 1 0 1.487712 1.873229 -0.148451 7 1 0 2.881791 1.483177 0.893094 8 1 0 3.054940 1.450634 -0.879797 9 6 0 3.015262 -1.005131 0.012754 10 1 0 3.579967 -0.864005 0.939504 11 1 0 2.596010 -2.007996 -0.003859 12 1 0 3.693895 -0.882228 -0.836899 13 6 0 -2.956430 0.258190 -0.492579 14 1 0 -3.208541 -0.404999 -1.319607 15 1 0 -3.681230 0.114804 0.309004 16 1 0 -3.020602 1.287381 -0.845220 17 6 0 -1.164906 0.910307 1.132505 18 1 0 -1.835693 0.791745 1.984566 19 1 0 -0.146486 0.702754 1.466291 20 1 0 -1.217812 1.943453 0.787680 21 6 0 -1.424074 -1.486287 0.451425 22 1 0 -1.676713 -2.156508 -0.370016 23 1 0 -0.399400 -1.692579 0.767858 24 1 0 -2.089005 -1.692561 1.291117 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362392 0.8791547 0.8179712 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0625257456 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000025 -0.000020 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207120 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0055 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 -0.000008174 0.000000916 -0.000001057 2 8 0.000006647 0.000006368 0.000005177 3 1 -0.000003778 -0.000003804 -0.000003363 4 8 -0.000007202 0.000001992 0.000003583 5 6 0.000002263 0.000000552 -0.000006797 6 1 -0.000000648 -0.000005924 0.000004661 7 1 0.000001324 -0.000001061 0.000001634 8 1 0.000001091 0.000001478 0.000000349 9 6 0.000003241 -0.000000648 -0.000001228 10 1 -0.000000021 0.000000749 0.000002580 11 1 -0.000003886 0.000002080 -0.000002601 12 1 0.000003918 -0.000000881 -0.000002239 13 6 0.000002837 -0.000003917 0.000000513 14 1 -0.000004381 -0.000001064 -0.000001383 15 1 -0.000002817 0.000002109 0.000001043 16 1 0.000001256 0.000002628 -0.000001940 17 6 0.000005884 -0.000002245 0.000001494 18 1 0.000000921 -0.000002039 0.000000132 19 1 -0.000002372 0.000003177 -0.000001463 20 1 -0.000000064 -0.000002478 0.000001076 21 6 0.000006736 -0.000001182 0.000006142 22 1 0.000000648 0.000003682 -0.000002771 23 1 -0.000003376 -0.000000724 -0.000000303 24 1 -0.000000046 0.000000236 -0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008174 RMS 0.000003220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008669 RMS 0.000002272 Search for a local minimum. Step number 56 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 DE= -5.91D-08 DEPred=-2.71D-08 R= 2.18D+00 Trust test= 2.18D+00 RLast= 6.97D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00011 0.00236 0.00295 0.00354 0.00387 Eigenvalues --- 0.00481 0.00598 0.00693 0.00825 0.00992 Eigenvalues --- 0.01812 0.02786 0.03928 0.05610 0.05659 Eigenvalues --- 0.05665 0.05694 0.05730 0.05831 0.06635 Eigenvalues --- 0.06814 0.07640 0.07726 0.07998 0.08134 Eigenvalues --- 0.12502 0.13593 0.15065 0.15290 0.15580 Eigenvalues --- 0.15931 0.15987 0.16003 0.16010 0.16040 Eigenvalues --- 0.16070 0.16138 0.16204 0.16366 0.16877 Eigenvalues --- 0.17264 0.17776 0.18616 0.22613 0.29444 Eigenvalues --- 0.30488 0.30679 0.32229 0.33879 0.34414 Eigenvalues --- 0.34461 0.34588 0.34599 0.34652 0.34726 Eigenvalues --- 0.34777 0.34803 0.34879 0.34955 0.35147 Eigenvalues --- 0.35325 0.35589 0.39939 0.40794 0.41893 Eigenvalues --- 0.49224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.46735591D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43015 -0.43754 -0.15786 0.30222 -0.13697 Iteration 1 RMS(Cart)= 0.00025092 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69070 0.00000 0.00002 0.00000 0.00003 2.69073 R2 2.87197 0.00000 -0.00001 0.00001 0.00000 2.87197 R3 2.88530 0.00000 -0.00002 0.00000 -0.00002 2.88529 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82733 0.00000 0.00000 -0.00001 -0.00001 1.82731 R6 3.62364 0.00000 0.00010 -0.00004 0.00006 3.62370 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65987 0.00000 -0.00001 0.00001 0.00000 2.65987 R9 2.05573 0.00000 -0.00001 0.00000 -0.00001 2.05572 R10 2.06796 0.00000 0.00001 0.00000 0.00001 2.06797 R11 2.06773 0.00000 0.00001 -0.00001 0.00000 2.06774 R12 2.06808 0.00000 0.00001 0.00000 0.00001 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06798 0.00000 0.00002 0.00000 0.00002 2.06800 R15 2.05915 0.00000 0.00001 0.00000 0.00001 2.05916 R16 2.06009 0.00000 0.00001 0.00000 0.00001 2.06010 R17 2.05946 0.00000 0.00001 0.00000 0.00001 2.05947 R18 2.06146 0.00000 -0.00001 0.00000 0.00000 2.06146 R19 2.06289 0.00000 -0.00001 0.00000 -0.00001 2.06288 R20 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06374 0.00000 0.00000 -0.00001 -0.00001 2.06373 R23 2.06124 0.00000 -0.00001 0.00000 -0.00001 2.06123 A1 1.84629 0.00000 0.00000 0.00000 -0.00001 1.84629 A2 1.91458 0.00000 0.00001 -0.00003 -0.00002 1.91456 A3 1.91264 0.00000 0.00000 -0.00001 -0.00001 1.91264 A4 1.93077 0.00000 0.00001 0.00002 0.00003 1.93080 A5 1.93323 0.00000 0.00000 0.00002 0.00002 1.93325 A6 1.92477 0.00000 -0.00002 0.00001 -0.00001 1.92476 A7 1.88656 0.00000 -0.00001 0.00001 0.00000 1.88656 A8 1.83606 0.00000 -0.00016 0.00004 -0.00011 1.83594 A9 2.38197 0.00000 0.00000 0.00023 0.00023 2.38220 A10 1.96657 0.00000 0.00005 -0.00007 -0.00002 1.96656 A11 1.87301 -0.00001 -0.00002 -0.00002 -0.00004 1.87297 A12 1.93258 0.00000 -0.00002 0.00000 -0.00001 1.93257 A13 1.93387 0.00000 0.00003 -0.00001 0.00002 1.93389 A14 1.91323 0.00000 0.00001 0.00000 0.00001 1.91324 A15 1.90860 0.00000 0.00003 0.00001 0.00004 1.90863 A16 1.90228 0.00000 -0.00003 0.00001 -0.00001 1.90227 A17 1.93338 0.00000 -0.00001 0.00000 -0.00001 1.93338 A18 1.87903 -0.00001 -0.00001 -0.00002 -0.00003 1.87900 A19 1.93531 0.00000 0.00003 -0.00001 0.00003 1.93533 A20 1.90806 0.00000 0.00002 0.00000 0.00002 1.90808 A21 1.89971 0.00000 -0.00002 0.00001 -0.00001 1.89969 A22 1.90806 0.00000 -0.00001 0.00001 0.00000 1.90806 A23 1.91895 0.00000 0.00001 0.00002 0.00003 1.91898 A24 1.93306 0.00000 0.00001 0.00001 0.00001 1.93307 A25 1.91869 0.00000 -0.00001 -0.00002 -0.00002 1.91867 A26 1.90096 0.00000 -0.00001 0.00000 -0.00001 1.90095 A27 1.89183 0.00000 0.00001 0.00000 0.00000 1.89184 A28 1.89968 0.00000 -0.00001 0.00000 -0.00001 1.89967 A29 1.93885 0.00000 -0.00004 0.00002 -0.00002 1.93883 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92162 A31 1.91684 0.00000 0.00003 -0.00002 0.00002 1.91686 A32 1.89038 0.00000 0.00002 -0.00001 0.00001 1.89039 A33 1.89667 0.00000 0.00000 0.00001 0.00000 1.89667 A34 1.89873 0.00000 -0.00001 0.00000 -0.00002 1.89872 A35 1.91907 -0.00001 -0.00002 -0.00002 -0.00005 1.91903 A36 1.91990 0.00000 0.00001 0.00002 0.00003 1.91992 A37 1.93917 0.00000 -0.00001 0.00000 -0.00001 1.93916 A38 1.89624 0.00000 0.00000 0.00001 0.00001 1.89624 A39 1.89929 0.00000 0.00002 0.00000 0.00001 1.89931 A40 1.88935 0.00000 0.00000 0.00001 0.00001 1.88936 A41 2.91382 0.00000 -0.00017 -0.00002 -0.00019 2.91363 A42 3.31825 0.00000 0.00008 0.00017 0.00025 3.31850 D1 -3.06372 0.00000 0.00032 0.00011 0.00043 -3.06329 D2 1.13657 0.00000 0.00031 0.00011 0.00041 1.13698 D3 -0.97894 0.00000 0.00032 0.00012 0.00045 -0.97849 D4 1.04407 0.00000 0.00011 0.00017 0.00028 1.04435 D5 -3.13734 0.00000 0.00011 0.00018 0.00029 -3.13705 D6 -1.03733 0.00000 0.00010 0.00017 0.00027 -1.03706 D7 3.11625 0.00000 0.00013 0.00014 0.00026 3.11652 D8 -1.06516 0.00000 0.00013 0.00015 0.00028 -1.06488 D9 1.03486 0.00000 0.00011 0.00014 0.00026 1.03511 D10 -1.02711 0.00000 0.00011 0.00017 0.00028 -1.02683 D11 1.07467 0.00000 0.00011 0.00019 0.00029 1.07496 D12 -3.10851 0.00000 0.00010 0.00018 0.00027 -3.10823 D13 3.09339 0.00000 0.00023 0.00008 0.00030 3.09369 D14 -1.09576 0.00000 0.00023 0.00008 0.00031 -1.09546 D15 0.99464 0.00000 0.00023 0.00007 0.00030 0.99494 D16 1.06314 0.00000 0.00022 0.00009 0.00031 1.06344 D17 -3.12602 0.00000 0.00022 0.00009 0.00031 -3.12571 D18 -1.03562 0.00000 0.00022 0.00008 0.00030 -1.03531 D19 -1.08161 0.00000 0.00022 0.00005 0.00027 -1.08134 D20 1.01242 0.00000 0.00023 0.00005 0.00027 1.01270 D21 3.10282 0.00000 0.00023 0.00004 0.00027 3.10309 D22 -1.01009 0.00000 0.00016 0.00008 0.00024 -1.00985 D23 1.07755 0.00000 0.00015 0.00009 0.00024 1.07779 D24 -3.11381 0.00000 0.00016 0.00010 0.00026 -3.11355 D25 1.02044 0.00000 0.00016 0.00008 0.00025 1.02068 D26 3.10809 0.00000 0.00015 0.00009 0.00024 3.10833 D27 -1.08328 0.00000 0.00016 0.00011 0.00026 -1.08301 D28 -3.11944 0.00000 0.00016 0.00013 0.00029 -3.11915 D29 -1.03179 0.00000 0.00015 0.00013 0.00028 -1.03151 D30 1.06003 0.00000 0.00016 0.00015 0.00030 1.06033 D31 -1.86459 0.00000 -0.00029 0.00016 -0.00013 -1.86473 D32 1.76691 0.00000 -0.00006 -0.00030 -0.00036 1.76655 D33 0.34499 0.00000 0.00030 -0.00028 0.00003 0.34502 D34 2.43253 0.00000 0.00029 -0.00028 0.00001 2.43254 D35 -1.73767 0.00000 0.00027 -0.00027 0.00000 -1.73767 D36 3.10435 0.00000 0.00011 0.00016 0.00027 3.10462 D37 -1.09130 0.00000 0.00010 0.00016 0.00025 -1.09104 D38 1.02169 0.00000 0.00007 0.00017 0.00024 1.02193 D39 -2.63718 0.00000 -0.00027 0.00063 0.00035 -2.63682 D40 -0.55176 0.00000 -0.00026 0.00062 0.00036 -0.55141 D41 1.53477 0.00000 -0.00026 0.00061 0.00035 1.53512 D42 1.05442 0.00000 0.00005 0.00010 0.00015 1.05457 D43 3.13983 0.00000 0.00006 0.00010 0.00015 3.13998 D44 -1.05682 0.00000 0.00006 0.00009 0.00015 -1.05667 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000848 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-5.946791D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559672 -0.001626 -0.036531 2 8 0 -0.704079 -0.011963 -1.174628 3 1 0 0.188007 -0.237793 -0.877612 4 8 0 1.929209 -0.186671 -0.075913 5 6 0 2.401744 1.122742 -0.301749 6 1 0 1.536715 1.746652 -0.515889 7 1 0 2.920738 1.505110 0.582547 8 1 0 3.086539 1.147044 -1.154826 9 6 0 2.968537 -1.104257 0.167009 10 1 0 3.540524 -0.816819 1.054645 11 1 0 2.516202 -2.079143 0.330640 12 1 0 3.648213 -1.159476 -0.688894 13 6 0 -2.959644 0.245179 -0.574020 14 1 0 -3.236580 -0.547868 -1.268098 15 1 0 -3.686007 0.273383 0.238410 16 1 0 -2.990792 1.195183 -1.107160 17 6 0 -1.141865 1.120194 0.911185 18 1 0 -1.813091 1.179627 1.769055 19 1 0 -0.129629 0.942770 1.279358 20 1 0 -1.161963 2.075292 0.385379 21 6 0 -1.482675 -1.350023 0.673546 22 1 0 -1.759971 -2.148814 -0.014077 23 1 0 -0.464379 -1.529588 1.024919 24 1 0 -2.151373 -1.379134 1.534796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423872 0.000000 3 H 1.953861 0.966972 0.000000 4 O 3.494007 2.858654 1.917582 0.000000 5 C 4.126422 3.419885 2.661448 1.410267 0.000000 6 H 3.588018 2.923666 2.426496 2.021229 1.087839 7 H 4.767345 4.304471 3.554940 2.068531 1.094322 8 H 4.915007 3.963896 3.224300 2.069362 1.094200 9 C 4.664965 4.059705 3.094081 1.407543 2.345317 10 H 5.278939 4.861492 3.912576 2.066781 2.626504 11 H 4.589514 4.112089 3.204830 2.022696 3.265744 12 H 5.374779 4.527159 3.585824 2.068107 2.629084 13 C 1.519779 2.348281 3.198927 4.933101 5.439552 14 H 2.151084 2.590268 3.460697 5.313864 5.959485 15 H 2.161602 3.312098 4.063839 5.642792 6.170405 16 H 2.150977 2.586660 3.494406 5.213387 5.452832 17 C 1.526829 2.413307 2.610074 3.480482 3.745448 18 H 2.172491 3.363787 3.608091 4.390386 4.696414 19 H 2.160664 2.695098 2.479343 2.711311 2.990006 20 H 2.156332 2.645734 2.961068 3.858058 3.752266 21 C 1.525882 2.410885 2.536597 3.681852 4.706855 22 H 2.156627 2.651022 2.862221 4.178981 5.301481 23 H 2.158937 2.683030 2.390390 2.957114 4.124265 24 H 2.171798 3.362260 3.548953 4.546152 5.510277 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780372 1.781619 0.000000 9 C 3.262537 2.642679 2.613336 0.000000 10 H 3.612922 2.449156 2.990756 1.094389 0.000000 11 H 4.038900 3.615796 3.597245 1.087099 1.779573 12 H 3.596377 3.040690 2.419215 1.094339 1.780151 13 C 4.740785 6.124048 6.140604 6.124821 6.784730 14 H 5.349298 6.749235 6.547319 6.393166 7.169142 15 H 5.478715 6.729388 6.969345 6.796024 7.353742 16 H 4.599135 6.156083 6.077708 6.513412 7.167959 17 C 3.098997 4.094009 4.706222 4.732588 5.069257 18 H 4.094348 4.891102 5.705831 5.535941 5.758244 19 H 2.577952 3.179073 4.038652 3.876373 4.076355 20 H 2.864114 4.127036 4.613419 5.217111 5.561079 21 C 4.485630 5.248821 5.518696 4.486677 5.065774 22 H 5.127827 5.967927 5.970983 4.845893 5.568808 23 H 4.136691 4.567724 4.952238 3.563962 4.067944 24 H 5.251460 5.912017 6.407133 5.306587 5.739723 11 12 13 14 15 11 H 0.000000 12 H 1.779518 0.000000 13 C 6.017123 6.756480 0.000000 14 H 6.164030 6.936131 1.089662 0.000000 15 H 6.634025 7.530190 1.090156 1.773698 0.000000 16 H 6.566237 7.056610 1.089824 1.767637 1.773019 17 C 4.894308 5.540938 2.505155 3.452468 2.764484 18 H 5.606372 6.429522 2.770880 3.772911 2.583015 19 H 4.127039 4.750320 3.454074 4.285404 3.765565 20 H 5.548984 5.895385 2.738871 3.730816 3.104718 21 C 4.079243 5.312115 2.506497 2.736717 2.771184 22 H 4.290611 5.539189 2.735681 2.513159 3.104899 23 H 3.109324 4.470743 3.454382 3.729182 3.774677 24 H 4.870961 6.215161 2.781870 3.118476 2.601256 16 17 18 19 20 16 H 0.000000 17 C 2.738224 0.000000 18 H 3.108027 1.090879 0.000000 19 H 3.734359 1.091629 1.769167 0.000000 20 H 2.519301 1.090453 1.772214 1.774124 0.000000 21 C 3.453029 2.504915 2.776409 2.730320 3.452344 22 H 3.727206 3.453198 3.776361 3.726779 4.284886 23 H 4.284029 2.737384 3.116506 2.507858 3.727035 24 H 3.783076 2.766701 2.591635 3.089326 3.772684 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092078 1.772431 0.000000 24 H 1.090758 1.773305 1.768773 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547633 -0.035117 -0.003673 2 8 0 -0.695156 0.188966 -1.121922 3 1 0 0.204743 -0.057019 -0.867543 4 8 0 1.945365 -0.093750 -0.063797 5 6 0 2.373356 1.249907 -0.047560 6 1 0 1.487434 1.873104 -0.148369 7 1 0 2.881618 1.483157 0.893080 8 1 0 3.054721 1.450822 -0.879814 9 6 0 3.015361 -1.005020 0.012832 10 1 0 3.579762 -0.863921 0.939778 11 1 0 2.596235 -2.007933 -0.004039 12 1 0 3.694256 -0.881929 -0.836596 13 6 0 -2.956463 0.258055 -0.492525 14 1 0 -3.208602 -0.405209 -1.319489 15 1 0 -3.681232 0.114715 0.309101 16 1 0 -3.020687 1.287221 -0.845243 17 6 0 -1.165007 0.910150 1.132670 18 1 0 -1.835592 0.791127 1.984824 19 1 0 -0.146453 0.702881 1.466199 20 1 0 -1.218336 1.943364 0.788125 21 6 0 -1.423831 -1.486350 0.451201 22 1 0 -1.676121 -2.156438 -0.370454 23 1 0 -0.399193 -1.692483 0.767840 24 1 0 -2.088926 -1.692934 1.290680 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2363093 0.8791663 0.8179873 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0645606669 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000000 -0.000025 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207130 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0055 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 0.000004141 -0.000002408 -0.000006613 2 8 -0.000003427 0.000004494 0.000005342 3 1 0.000001245 -0.000001994 -0.000000877 4 8 0.000000149 0.000002337 0.000000806 5 6 0.000003570 0.000000027 -0.000001663 6 1 -0.000001164 0.000000182 0.000000793 7 1 -0.000000656 -0.000000379 0.000000590 8 1 -0.000001522 0.000000286 0.000000818 9 6 0.000004282 -0.000003003 -0.000001689 10 1 -0.000001598 -0.000001300 0.000000172 11 1 -0.000000806 0.000000092 -0.000000786 12 1 -0.000001536 0.000000530 0.000000621 13 6 -0.000001004 -0.000001480 0.000002380 14 1 -0.000001665 0.000000904 -0.000000309 15 1 0.000000318 0.000001255 -0.000000375 16 1 0.000001003 0.000000564 -0.000000886 17 6 -0.000001818 0.000002352 0.000000938 18 1 0.000001059 0.000000239 0.000001810 19 1 0.000000132 -0.000000714 0.000001298 20 1 -0.000000017 -0.000000554 -0.000000153 21 6 0.000002353 -0.000000771 -0.000000102 22 1 -0.000000974 0.000000372 -0.000001084 23 1 -0.000000882 -0.000000223 -0.000000409 24 1 -0.000001183 -0.000000809 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004662 RMS 0.000001107 Search for a local minimum. Step number 57 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 DE= -1.04D-08 DEPred=-5.95D-09 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.90D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00011 0.00225 0.00234 0.00349 0.00382 Eigenvalues --- 0.00484 0.00498 0.00716 0.00803 0.00995 Eigenvalues --- 0.01875 0.02809 0.04034 0.05609 0.05629 Eigenvalues --- 0.05674 0.05688 0.05721 0.05857 0.06630 Eigenvalues --- 0.06896 0.07630 0.07775 0.08015 0.08110 Eigenvalues --- 0.12616 0.13327 0.14742 0.15521 0.15620 Eigenvalues --- 0.15933 0.16002 0.16011 0.16015 0.16052 Eigenvalues --- 0.16095 0.16194 0.16233 0.16423 0.16835 Eigenvalues --- 0.17253 0.17480 0.19045 0.22714 0.29740 Eigenvalues --- 0.30537 0.31008 0.32391 0.34185 0.34418 Eigenvalues --- 0.34464 0.34595 0.34602 0.34645 0.34734 Eigenvalues --- 0.34795 0.34805 0.34889 0.34924 0.35161 Eigenvalues --- 0.35283 0.36397 0.40363 0.40927 0.41837 Eigenvalues --- 0.50051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-3.40432288D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.34310 -0.25501 -0.25241 0.19685 -0.03253 Iteration 1 RMS(Cart)= 0.00020715 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69073 0.00000 0.00000 -0.00001 -0.00001 2.69072 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88529 0.00000 0.00000 0.00001 0.00001 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62370 0.00000 -0.00004 0.00006 0.00002 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65987 0.00000 0.00001 0.00000 0.00001 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06774 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 -0.00001 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05917 R16 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A1 1.84629 0.00000 0.00000 0.00001 0.00000 1.84629 A2 1.91456 0.00000 -0.00002 0.00001 -0.00001 1.91455 A3 1.91264 0.00000 0.00000 0.00001 0.00001 1.91265 A4 1.93080 0.00000 0.00001 -0.00002 -0.00001 1.93079 A5 1.93325 0.00000 0.00001 -0.00001 0.00000 1.93324 A6 1.92476 0.00000 0.00001 0.00000 0.00001 1.92477 A7 1.88656 0.00000 0.00001 0.00000 0.00001 1.88656 A8 1.83594 0.00000 0.00001 -0.00008 -0.00007 1.83587 A9 2.38220 0.00000 -0.00012 -0.00001 -0.00013 2.38207 A10 1.96656 0.00000 0.00001 0.00001 0.00003 1.96658 A11 1.87297 0.00000 -0.00002 0.00000 -0.00001 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93256 A13 1.93389 0.00000 0.00000 0.00001 0.00001 1.93390 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00001 -0.00001 0.00000 1.90864 A16 1.90227 0.00000 0.00001 0.00000 0.00001 1.90227 A17 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93337 A18 1.87900 0.00000 -0.00002 0.00001 -0.00001 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93534 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89969 0.00000 0.00001 0.00000 0.00001 1.89970 A22 1.90806 0.00000 0.00000 0.00000 0.00001 1.90806 A23 1.91898 0.00000 0.00002 0.00001 0.00002 1.91901 A24 1.93307 0.00000 0.00001 0.00000 0.00000 1.93308 A25 1.91867 0.00000 -0.00001 -0.00001 -0.00002 1.91865 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89184 0.00000 0.00000 0.00000 -0.00001 1.89183 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93883 0.00000 0.00001 0.00001 0.00001 1.93885 A30 1.92162 0.00000 0.00001 -0.00001 0.00000 1.92161 A31 1.91686 0.00000 0.00000 -0.00001 -0.00001 1.91685 A32 1.89039 0.00000 -0.00001 0.00000 -0.00001 1.89038 A33 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A34 1.89872 0.00000 -0.00001 0.00001 0.00000 1.89872 A35 1.91903 0.00000 -0.00002 0.00000 -0.00001 1.91901 A36 1.91992 0.00000 0.00002 -0.00001 0.00001 1.91993 A37 1.93916 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89624 0.00000 0.00000 0.00001 0.00001 1.89625 A39 1.89931 0.00000 0.00000 0.00000 -0.00001 1.89930 A40 1.88936 0.00000 0.00000 0.00000 0.00001 1.88937 A41 2.91363 0.00000 0.00005 -0.00005 -0.00001 2.91362 A42 3.31850 0.00000 0.00008 0.00005 0.00013 3.31863 D1 -3.06329 0.00000 0.00011 0.00008 0.00018 -3.06311 D2 1.13698 0.00000 0.00011 0.00009 0.00019 1.13718 D3 -0.97849 0.00000 0.00011 0.00007 0.00019 -0.97830 D4 1.04435 0.00000 0.00013 0.00007 0.00020 1.04455 D5 -3.13705 0.00000 0.00014 0.00008 0.00022 -3.13683 D6 -1.03706 0.00000 0.00013 0.00008 0.00021 -1.03685 D7 3.11652 0.00000 0.00011 0.00008 0.00019 3.11671 D8 -1.06488 0.00000 0.00012 0.00009 0.00020 -1.06467 D9 1.03511 0.00000 0.00011 0.00008 0.00019 1.03531 D10 -1.02683 0.00000 0.00013 0.00005 0.00019 -1.02664 D11 1.07496 0.00000 0.00014 0.00006 0.00020 1.07517 D12 -3.10823 0.00000 0.00013 0.00006 0.00019 -3.10804 D13 3.09369 0.00000 0.00007 -0.00002 0.00005 3.09375 D14 -1.09546 0.00000 0.00008 -0.00003 0.00005 -1.09541 D15 0.99494 0.00000 0.00007 -0.00003 0.00004 0.99498 D16 1.06344 0.00000 0.00009 -0.00003 0.00006 1.06350 D17 -3.12571 0.00000 0.00009 -0.00003 0.00006 -3.12565 D18 -1.03531 0.00000 0.00008 -0.00004 0.00005 -1.03526 D19 -1.08134 0.00000 0.00006 0.00000 0.00006 -1.08127 D20 1.01270 0.00000 0.00006 0.00000 0.00006 1.01276 D21 3.10309 0.00000 0.00006 0.00000 0.00005 3.10314 D22 -1.00985 0.00000 0.00008 -0.00001 0.00008 -1.00977 D23 1.07779 0.00000 0.00009 0.00000 0.00009 1.07788 D24 -3.11355 0.00000 0.00010 -0.00001 0.00010 -3.11345 D25 1.02068 0.00000 0.00008 0.00001 0.00009 1.02077 D26 3.10833 0.00000 0.00009 0.00001 0.00010 3.10842 D27 -1.08301 0.00000 0.00010 0.00001 0.00011 -1.08291 D28 -3.11915 0.00000 0.00011 -0.00003 0.00008 -3.11907 D29 -1.03151 0.00000 0.00011 -0.00002 0.00009 -1.03142 D30 1.06033 0.00000 0.00013 -0.00003 0.00010 1.06043 D31 -1.86473 0.00000 -0.00009 -0.00015 -0.00024 -1.86497 D32 1.76655 0.00000 0.00019 0.00004 0.00024 1.76679 D33 0.34502 0.00000 0.00023 0.00017 0.00040 0.34541 D34 2.43254 0.00000 0.00023 0.00016 0.00039 2.43293 D35 -1.73767 0.00000 0.00023 0.00017 0.00040 -1.73727 D36 3.10462 0.00000 0.00003 0.00003 0.00005 3.10467 D37 -1.09104 0.00000 0.00002 0.00002 0.00004 -1.09100 D38 1.02193 0.00000 0.00003 0.00003 0.00006 1.02199 D39 -2.63682 0.00000 -0.00016 -0.00013 -0.00029 -2.63711 D40 -0.55141 0.00000 -0.00016 -0.00013 -0.00030 -0.55171 D41 1.53512 0.00000 -0.00017 -0.00013 -0.00030 1.53482 D42 1.05457 0.00000 0.00008 0.00009 0.00016 1.05473 D43 3.13998 0.00000 0.00007 0.00008 0.00015 3.14014 D44 -1.05667 0.00000 0.00007 0.00009 0.00016 -1.05652 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000773 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-1.479258D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001583 -0.036495 2 8 0 -0.703974 -0.011826 -1.174502 3 1 0 0.188070 -0.237761 -0.877432 4 8 0 1.929265 -0.186651 -0.075693 5 6 0 2.401812 1.122723 -0.301743 6 1 0 1.536741 1.746677 -0.515585 7 1 0 2.921147 1.505082 0.582357 8 1 0 3.086296 1.146956 -1.155069 9 6 0 2.968588 -1.104321 0.166953 10 1 0 3.540768 -0.816977 1.054495 11 1 0 2.516217 -2.079186 0.330612 12 1 0 3.648083 -1.159526 -0.689093 13 6 0 -2.959618 0.245132 -0.574113 14 1 0 -3.236529 -0.548016 -1.268089 15 1 0 -3.686034 0.273478 0.238264 16 1 0 -2.990714 1.195053 -1.107407 17 6 0 -1.142048 1.120260 0.911277 18 1 0 -1.813319 1.179607 1.769117 19 1 0 -0.129811 0.942933 1.279499 20 1 0 -1.162216 2.075364 0.385486 21 6 0 -1.482659 -1.349988 0.673569 22 1 0 -1.759752 -2.148784 -0.014131 23 1 0 -0.464410 -1.529456 1.025126 24 1 0 -2.151518 -1.379189 1.534689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423866 0.000000 3 H 1.953861 0.966974 0.000000 4 O 3.494067 2.858652 1.917592 0.000000 5 C 4.126478 3.419768 2.661389 1.410269 0.000000 6 H 3.588000 2.923577 2.426487 2.021222 1.087839 7 H 4.767683 4.304540 3.555024 2.068531 1.094322 8 H 4.914816 3.963495 3.224010 2.069367 1.094198 9 C 4.665042 4.059650 3.094018 1.407547 2.345344 10 H 5.279174 4.861535 3.912597 2.066779 2.626602 11 H 4.589566 4.112052 3.204759 2.022692 3.265759 12 H 5.374708 4.526945 3.585640 2.068111 2.629047 13 C 1.519780 2.348281 3.198925 4.933156 5.439603 14 H 2.151102 2.590385 3.460744 5.313927 5.959537 15 H 2.161606 3.312098 4.063843 5.642860 6.170469 16 H 2.150966 2.586550 3.494354 5.213418 5.452858 17 C 1.526833 2.413297 2.610155 3.480673 3.745713 18 H 2.172505 3.363786 3.608145 4.390548 4.696704 19 H 2.160665 2.695061 2.479403 2.711513 2.990279 20 H 2.156329 2.645734 2.961213 3.858322 3.752613 21 C 1.525883 2.410890 2.536530 3.681843 4.706872 22 H 2.156618 2.650985 2.862046 4.178827 5.301329 23 H 2.158946 2.683087 2.390383 2.957128 4.124302 24 H 2.171795 3.362259 3.548923 4.546236 5.510432 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780372 1.781622 0.000000 9 C 3.262550 2.642688 2.613397 0.000000 10 H 3.612976 2.449245 2.990944 1.094389 0.000000 11 H 4.038892 3.615843 3.597253 1.087099 1.779574 12 H 3.596371 3.040585 2.419214 1.094338 1.780156 13 C 4.740812 6.124401 6.140347 6.124853 6.784943 14 H 5.349391 6.749543 6.547046 6.393145 7.169274 15 H 5.478684 6.729791 6.969131 6.796132 7.354046 16 H 4.599173 6.156421 6.077387 6.513402 7.168148 17 C 3.099071 4.094609 4.706313 4.732875 5.069730 18 H 4.094427 4.891779 5.705975 5.536234 5.758757 19 H 2.577931 3.179680 4.038823 3.876737 4.076894 20 H 2.864320 4.127690 4.613577 5.217442 5.561588 21 C 4.485554 5.249119 5.518513 4.486715 5.065967 22 H 5.127664 5.968027 5.970579 4.845709 5.568769 23 H 4.136598 4.567983 4.952166 3.564082 4.068162 24 H 5.251468 5.912520 6.407098 5.306764 5.740104 11 12 13 14 15 11 H 0.000000 12 H 1.779521 0.000000 13 C 6.017121 6.756329 0.000000 14 H 6.163960 6.935925 1.089663 0.000000 15 H 6.634114 7.530123 1.090156 1.773698 0.000000 16 H 6.566188 7.056391 1.089825 1.767635 1.773020 17 C 4.894540 5.541115 2.505153 3.452482 2.764390 18 H 5.606595 6.429716 2.770915 3.772907 2.582952 19 H 4.127355 4.750597 3.454071 4.285421 3.765509 20 H 5.549249 5.895609 2.738838 3.730845 3.104533 21 C 4.079259 5.312027 2.506496 2.736650 2.771280 22 H 4.290408 5.538852 2.735707 2.513113 3.105096 23 H 3.109452 4.470794 3.454387 3.729169 3.774729 24 H 4.871092 6.215209 2.781814 3.118278 2.601301 16 17 18 19 20 16 H 0.000000 17 C 2.738292 0.000000 18 H 3.108197 1.090879 0.000000 19 H 3.734387 1.091630 1.769163 0.000000 20 H 2.519342 1.090453 1.772217 1.774125 0.000000 21 C 3.453018 2.504924 2.776402 2.730354 3.452349 22 H 3.727166 3.453199 3.776377 3.726782 4.284877 23 H 4.284023 2.737362 3.116424 2.507862 3.727037 24 H 3.783073 2.766753 2.591674 3.089446 3.772709 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772436 0.000000 24 H 1.090758 1.773302 1.768775 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547653 -0.035121 -0.003679 2 8 0 -0.695064 0.189030 -1.121822 3 1 0 0.204799 -0.057047 -0.867396 4 8 0 1.945408 -0.093745 -0.063599 5 6 0 2.373387 1.249921 -0.047610 6 1 0 1.487412 1.873087 -0.148141 7 1 0 2.881979 1.483243 0.892834 8 1 0 3.054446 1.450795 -0.880123 9 6 0 3.015419 -1.005026 0.012773 10 1 0 3.580007 -0.863962 0.939611 11 1 0 2.596274 -2.007932 -0.004044 12 1 0 3.694136 -0.881910 -0.836792 13 6 0 -2.956451 0.257949 -0.492691 14 1 0 -3.208544 -0.405457 -1.319557 15 1 0 -3.681281 0.114763 0.308907 16 1 0 -3.020637 1.287052 -0.845601 17 6 0 -1.165230 0.910188 1.132702 18 1 0 -1.835862 0.791093 1.984809 19 1 0 -0.146678 0.703033 1.466310 20 1 0 -1.218647 1.943394 0.788147 21 6 0 -1.423805 -1.486344 0.451218 22 1 0 -1.675875 -2.156443 -0.370497 23 1 0 -0.399217 -1.692391 0.768068 24 1 0 -2.089062 -1.692991 1.290553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362905 0.8791442 0.8179666 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0623243054 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000009 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207131 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0055 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 0.000001411 -0.000001292 -0.000002109 2 8 -0.000001122 0.000001083 0.000002692 3 1 0.000000524 0.000000089 -0.000000593 4 8 -0.000001368 0.000000464 -0.000001099 5 6 0.000002761 -0.000002421 0.000001987 6 1 -0.000000524 0.000000663 0.000000123 7 1 -0.000000209 -0.000000163 0.000000295 8 1 -0.000000728 -0.000000191 0.000000387 9 6 0.000002090 0.000001493 -0.000000835 10 1 -0.000000693 -0.000001368 -0.000000652 11 1 -0.000000113 0.000000071 -0.000000719 12 1 -0.000001242 0.000000103 0.000000340 13 6 -0.000001035 0.000000356 0.000000498 14 1 -0.000000387 0.000001182 0.000000069 15 1 0.000000470 0.000000510 -0.000000265 16 1 0.000000408 0.000000239 0.000000212 17 6 -0.000001025 0.000001070 0.000000347 18 1 0.000000554 -0.000000098 0.000000995 19 1 0.000000456 -0.000000775 0.000000787 20 1 0.000000193 -0.000000256 0.000000406 21 6 0.000000833 0.000000180 -0.000001811 22 1 -0.000000531 0.000000011 -0.000000526 23 1 -0.000000141 -0.000000317 -0.000000413 24 1 -0.000000585 -0.000000634 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002761 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002406 RMS 0.000000549 Search for a local minimum. Step number 58 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 DE= -3.68D-10 DEPred=-1.48D-09 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.24D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00012 0.00206 0.00237 0.00349 0.00370 Eigenvalues --- 0.00436 0.00513 0.00713 0.00810 0.00993 Eigenvalues --- 0.01863 0.02891 0.04019 0.05549 0.05628 Eigenvalues --- 0.05674 0.05684 0.05727 0.05836 0.06588 Eigenvalues --- 0.06814 0.07605 0.07665 0.08015 0.08095 Eigenvalues --- 0.12561 0.13836 0.15037 0.15503 0.15644 Eigenvalues --- 0.15878 0.15951 0.16009 0.16014 0.16032 Eigenvalues --- 0.16062 0.16142 0.16229 0.16371 0.16931 Eigenvalues --- 0.17060 0.17977 0.18997 0.22358 0.29479 Eigenvalues --- 0.30528 0.30869 0.32273 0.34242 0.34411 Eigenvalues --- 0.34468 0.34552 0.34603 0.34661 0.34703 Eigenvalues --- 0.34765 0.34805 0.34890 0.34931 0.35165 Eigenvalues --- 0.35297 0.36058 0.40593 0.41346 0.41828 Eigenvalues --- 0.50621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-6.65353001D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12894 -0.06686 -0.13407 0.10508 -0.03310 Iteration 1 RMS(Cart)= 0.00008676 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69072 0.00000 0.00000 0.00000 -0.00001 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00001 -0.00002 -0.00001 3.62372 R7 2.66502 0.00000 0.00000 -0.00001 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06123 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 -0.00001 -0.00001 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93079 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93324 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00001 0.00001 1.92477 A7 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A8 1.83587 0.00000 -0.00001 0.00005 0.00004 1.83591 A9 2.38207 0.00000 0.00002 0.00005 0.00007 2.38214 A10 1.96658 0.00000 -0.00001 0.00000 -0.00001 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93256 0.00000 0.00000 0.00001 0.00001 1.93257 A13 1.93390 0.00000 0.00000 -0.00001 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A16 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93534 0.00000 0.00000 0.00000 0.00000 1.93534 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89970 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91901 0.00000 0.00000 0.00000 0.00001 1.91901 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91865 0.00000 0.00000 0.00000 -0.00001 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89183 0.00000 0.00000 0.00000 0.00000 1.89183 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93885 0.00000 0.00000 0.00001 0.00001 1.93885 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91685 0.00000 0.00000 0.00000 -0.00001 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91993 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89930 0.00000 0.00000 0.00000 0.00000 1.89930 A40 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A41 2.91362 0.00000 -0.00002 -0.00001 -0.00002 2.91360 A42 3.31863 0.00000 0.00003 0.00000 0.00002 3.31865 D1 -3.06311 0.00000 0.00003 0.00000 0.00003 -3.06308 D2 1.13718 0.00000 0.00003 0.00001 0.00004 1.13721 D3 -0.97830 0.00000 0.00003 0.00001 0.00003 -0.97827 D4 1.04455 0.00000 0.00003 0.00003 0.00006 1.04461 D5 -3.13683 0.00000 0.00004 0.00003 0.00007 -3.13676 D6 -1.03685 0.00000 0.00003 0.00003 0.00007 -1.03679 D7 3.11671 0.00000 0.00003 0.00002 0.00005 3.11676 D8 -1.06467 0.00000 0.00003 0.00003 0.00006 -1.06461 D9 1.03531 0.00000 0.00003 0.00002 0.00006 1.03536 D10 -1.02664 0.00000 0.00003 0.00003 0.00006 -1.02658 D11 1.07517 0.00000 0.00003 0.00003 0.00006 1.07523 D12 -3.10804 0.00000 0.00003 0.00003 0.00006 -3.10798 D13 3.09375 0.00000 0.00000 0.00001 0.00000 3.09375 D14 -1.09541 0.00000 0.00000 0.00001 0.00000 -1.09540 D15 0.99498 0.00000 -0.00001 0.00000 0.00000 0.99498 D16 1.06350 0.00000 0.00000 0.00001 0.00001 1.06351 D17 -3.12565 0.00000 0.00000 0.00001 0.00001 -3.12564 D18 -1.03526 0.00000 0.00000 0.00001 0.00000 -1.03526 D19 -1.08127 0.00000 0.00000 0.00001 0.00001 -1.08127 D20 1.01276 0.00000 0.00000 0.00001 0.00001 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00001 0.00000 0.00001 -1.00976 D23 1.07788 0.00000 0.00001 0.00000 0.00001 1.07789 D24 -3.11345 0.00000 0.00001 0.00000 0.00001 -3.11344 D25 1.02077 0.00000 0.00001 0.00000 0.00001 1.02078 D26 3.10842 0.00000 0.00001 0.00000 0.00001 3.10844 D27 -1.08291 0.00000 0.00002 0.00000 0.00002 -1.08289 D28 -3.11907 0.00000 0.00001 0.00000 0.00001 -3.11907 D29 -1.03142 0.00000 0.00001 0.00000 0.00001 -1.03141 D30 1.06043 0.00000 0.00001 0.00000 0.00001 1.06045 D31 -1.86497 0.00000 0.00000 0.00006 0.00006 -1.86491 D32 1.76679 0.00000 0.00003 -0.00024 -0.00021 1.76657 D33 0.34541 0.00000 0.00002 -0.00021 -0.00019 0.34522 D34 2.43293 0.00000 0.00001 -0.00020 -0.00019 2.43274 D35 -1.73727 0.00000 0.00002 -0.00020 -0.00018 -1.73746 D36 3.10467 0.00000 0.00001 0.00000 0.00001 3.10468 D37 -1.09100 0.00000 0.00000 0.00001 0.00001 -1.09099 D38 1.02199 0.00000 0.00001 0.00001 0.00002 1.02200 D39 -2.63711 0.00000 -0.00002 0.00030 0.00029 -2.63683 D40 -0.55171 0.00000 -0.00002 0.00030 0.00028 -0.55142 D41 1.53482 0.00000 -0.00002 0.00030 0.00028 1.53511 D42 1.05473 0.00000 0.00001 0.00001 0.00002 1.05475 D43 3.14014 0.00000 0.00001 0.00001 0.00002 3.14016 D44 -1.05652 0.00000 0.00001 0.00000 0.00001 -1.05650 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.606663D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559679 -0.001584 -0.036497 2 8 0 -0.704011 -0.011809 -1.174527 3 1 0 0.188038 -0.237776 -0.877498 4 8 0 1.929258 -0.186671 -0.075822 5 6 0 2.401811 1.122715 -0.301777 6 1 0 1.536757 1.746654 -0.515739 7 1 0 2.921004 1.505074 0.582406 8 1 0 3.086418 1.146974 -1.155002 9 6 0 2.968573 -1.104311 0.166976 10 1 0 3.540591 -0.816975 1.054623 11 1 0 2.516206 -2.079194 0.330532 12 1 0 3.648211 -1.159470 -0.688957 13 6 0 -2.959636 0.245141 -0.574067 14 1 0 -3.236602 -0.548025 -1.267999 15 1 0 -3.686017 0.273543 0.238339 16 1 0 -2.990726 1.195040 -1.107399 17 6 0 -1.142019 1.120254 0.911270 18 1 0 -1.813254 1.179597 1.769140 19 1 0 -0.129767 0.942928 1.279453 20 1 0 -1.162208 2.075359 0.385482 21 6 0 -1.482638 -1.349996 0.673547 22 1 0 -1.759745 -2.148784 -0.014157 23 1 0 -0.464382 -1.529468 1.025082 24 1 0 -2.151480 -1.379215 1.534680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423862 0.000000 3 H 1.953864 0.966974 0.000000 4 O 3.494064 2.858642 1.917589 0.000000 5 C 4.126478 3.419790 2.661425 1.410267 0.000000 6 H 3.588025 2.923565 2.426494 2.021220 1.087841 7 H 4.767555 4.304472 3.554990 2.068532 1.094322 8 H 4.914922 3.963649 3.224151 2.069362 1.094198 9 C 4.665026 4.059687 3.094056 1.407547 2.345333 10 H 5.279030 4.861487 3.912567 2.066781 2.626602 11 H 4.589555 4.112066 3.204766 2.022690 3.265750 12 H 5.374804 4.527112 3.585787 2.068108 2.629028 13 C 1.519781 2.348281 3.198927 4.933153 5.439613 14 H 2.151109 2.590421 3.460767 5.313942 5.959586 15 H 2.161607 3.312096 4.063846 5.642855 6.170452 16 H 2.150962 2.586514 3.494332 5.213398 5.452863 17 C 1.526834 2.413290 2.610171 3.480682 3.745694 18 H 2.172514 3.363784 3.608159 4.390555 4.696669 19 H 2.160665 2.695050 2.479416 2.711522 2.990234 20 H 2.156326 2.645721 2.961229 3.858334 3.752611 21 C 1.525881 2.410888 2.536520 3.681835 4.706856 22 H 2.156617 2.650980 2.862022 4.178808 5.301318 23 H 2.158947 2.683093 2.390383 2.957128 4.124280 24 H 2.171795 3.362257 3.548920 4.546241 5.510416 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780371 1.781624 0.000000 9 C 3.262544 2.642676 2.613388 0.000000 10 H 3.612974 2.449243 2.990955 1.094388 0.000000 11 H 4.038887 3.615838 3.597237 1.087099 1.779570 12 H 3.596359 3.040557 2.419192 1.094336 1.780157 13 C 4.740833 6.124279 6.140486 6.124853 6.784813 14 H 5.349430 6.749469 6.547242 6.393184 7.169188 15 H 5.478692 6.729620 6.969230 6.796113 7.353871 16 H 4.599178 6.156307 6.077521 6.513393 7.168030 17 C 3.099125 4.094435 4.706366 4.732825 5.069541 18 H 4.094484 4.891572 5.706002 5.536157 5.758515 19 H 2.577982 3.179480 4.038818 3.876661 4.076683 20 H 2.864378 4.127545 4.613655 5.217412 5.561445 21 C 4.485575 5.248981 5.518580 4.486675 5.065783 22 H 5.127665 5.967913 5.970665 4.845691 5.568624 23 H 4.136624 4.567849 4.952200 3.564026 4.067964 24 H 5.251511 5.912364 6.407152 5.306706 5.739882 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017116 6.756462 0.000000 14 H 6.163975 6.936123 1.089663 0.000000 15 H 6.634113 7.530227 1.090156 1.773698 0.000000 16 H 6.566168 7.056507 1.089825 1.767633 1.773020 17 C 4.894521 5.541135 2.505151 3.452484 2.764359 18 H 5.606562 6.429703 2.770924 3.772906 2.582931 19 H 4.127330 4.750562 3.454070 4.285426 3.765489 20 H 5.549240 5.895648 2.738828 3.730852 3.104481 21 C 4.079233 5.312092 2.506497 2.736631 2.771312 22 H 4.290386 5.538961 2.735711 2.513097 3.105149 23 H 3.109422 4.470822 3.454389 3.729163 3.774751 24 H 4.871062 6.215245 2.781809 3.118233 2.601329 16 17 18 19 20 16 H 0.000000 17 C 2.738309 0.000000 18 H 3.108240 1.090880 0.000000 19 H 3.734395 1.091630 1.769161 0.000000 20 H 2.519352 1.090452 1.772219 1.774124 0.000000 21 C 3.453015 2.504929 2.776414 2.730363 3.452349 22 H 3.727151 3.453203 3.776392 3.726786 4.284874 23 H 4.284020 2.737365 3.116426 2.507870 3.727039 24 H 3.783081 2.766766 2.591696 3.089467 3.772717 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092076 1.772437 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547651 -0.035123 -0.003676 2 8 0 -0.695091 0.189066 -1.121829 3 1 0 0.204776 -0.057038 -0.867449 4 8 0 1.945406 -0.093744 -0.063704 5 6 0 2.373391 1.249916 -0.047594 6 1 0 1.487434 1.873092 -0.148241 7 1 0 2.881836 1.483204 0.892938 8 1 0 3.054577 1.450815 -0.879996 9 6 0 3.015406 -1.005024 0.012815 10 1 0 3.579828 -0.864009 0.939760 11 1 0 2.596266 -2.007930 -0.004126 12 1 0 3.694271 -0.881866 -0.836624 13 6 0 -2.956463 0.257956 -0.492643 14 1 0 -3.208605 -0.405464 -1.319482 15 1 0 -3.681265 0.114809 0.308987 16 1 0 -3.020639 1.287051 -0.845578 17 6 0 -1.165204 0.910164 1.132718 18 1 0 -1.835804 0.791048 1.984847 19 1 0 -0.146639 0.703011 1.466289 20 1 0 -1.218639 1.943375 0.788181 21 6 0 -1.423784 -1.486357 0.451177 22 1 0 -1.675863 -2.156433 -0.370552 23 1 0 -0.399190 -1.692408 0.768009 24 1 0 -2.089029 -1.693035 1.290516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362959 0.8791466 0.8179685 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0626226462 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207132 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0055 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 0.000000847 -0.000000175 -0.000000795 2 8 -0.000000642 0.000000378 0.000000128 3 1 0.000000362 0.000000453 -0.000000024 4 8 -0.000000030 -0.000000186 -0.000000084 5 6 0.000000406 -0.000000069 0.000000599 6 1 0.000000068 0.000000389 0.000000454 7 1 0.000000042 -0.000000451 0.000000391 8 1 -0.000000091 0.000000215 0.000000366 9 6 0.000000297 -0.000000590 -0.000000306 10 1 -0.000000235 -0.000000679 -0.000000496 11 1 -0.000000049 -0.000000358 -0.000000707 12 1 -0.000000451 0.000000142 -0.000000271 13 6 -0.000000467 0.000000641 0.000000172 14 1 -0.000000084 0.000000848 -0.000000086 15 1 0.000000190 0.000000256 0.000000045 16 1 0.000000219 0.000000517 0.000000441 17 6 -0.000000315 0.000000352 0.000000895 18 1 0.000000194 -0.000000363 0.000000521 19 1 0.000000209 -0.000000650 0.000000422 20 1 0.000000188 0.000000070 0.000000626 21 6 -0.000000204 -0.000000110 -0.000000793 22 1 -0.000000212 0.000000048 -0.000000645 23 1 -0.000000022 -0.000000262 -0.000000532 24 1 -0.000000220 -0.000000415 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000632 RMS 0.000000143 Search for a local minimum. Step number 59 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -6.92D-10 DEPred=-1.61D-10 R= 4.30D+00 Trust test= 4.30D+00 RLast= 6.67D-04 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00015 0.00208 0.00230 0.00350 0.00358 Eigenvalues --- 0.00409 0.00505 0.00705 0.00832 0.00997 Eigenvalues --- 0.01852 0.02908 0.04036 0.05510 0.05631 Eigenvalues --- 0.05657 0.05682 0.05729 0.05814 0.06559 Eigenvalues --- 0.06863 0.07562 0.07647 0.08003 0.08107 Eigenvalues --- 0.12508 0.14047 0.14743 0.15167 0.15623 Eigenvalues --- 0.15671 0.15938 0.16006 0.16013 0.16031 Eigenvalues --- 0.16057 0.16149 0.16234 0.16451 0.16855 Eigenvalues --- 0.17190 0.17670 0.18731 0.22744 0.28865 Eigenvalues --- 0.30556 0.30693 0.32332 0.33757 0.34414 Eigenvalues --- 0.34462 0.34565 0.34599 0.34660 0.34723 Eigenvalues --- 0.34772 0.34806 0.34898 0.34943 0.35171 Eigenvalues --- 0.35313 0.35566 0.40642 0.41785 0.41980 Eigenvalues --- 0.50808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-5.07265384D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87186 0.19331 -0.08029 -0.00037 0.01550 Iteration 1 RMS(Cart)= 0.00005523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06010 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83591 0.00000 -0.00001 0.00000 -0.00001 1.83590 A9 2.38214 0.00000 -0.00003 -0.00002 -0.00005 2.38209 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90864 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93534 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91901 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89183 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93885 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89930 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88937 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00001 0.00000 0.00001 2.91360 A42 3.31865 0.00000 0.00000 -0.00001 -0.00001 3.31864 D1 -3.06308 0.00000 -0.00001 -0.00002 -0.00002 -3.06310 D2 1.13721 0.00000 0.00000 -0.00002 -0.00002 1.13719 D3 -0.97827 0.00000 -0.00001 -0.00002 -0.00002 -0.97829 D4 1.04461 0.00000 0.00000 0.00001 0.00001 1.04462 D5 -3.13676 0.00000 0.00000 0.00001 0.00001 -3.13675 D6 -1.03679 0.00000 0.00000 0.00001 0.00001 -1.03678 D7 3.11676 0.00000 0.00000 0.00001 0.00001 3.11677 D8 -1.06461 0.00000 0.00000 0.00001 0.00001 -1.06460 D9 1.03536 0.00000 0.00000 0.00001 0.00001 1.03537 D10 -1.02658 0.00000 0.00000 0.00001 0.00001 -1.02657 D11 1.07523 0.00000 0.00000 0.00001 0.00001 1.07524 D12 -3.10798 0.00000 0.00000 0.00001 0.00001 -3.10797 D13 3.09375 0.00000 -0.00001 0.00000 -0.00001 3.09374 D14 -1.09540 0.00000 -0.00001 0.00000 -0.00001 -1.09541 D15 0.99498 0.00000 -0.00001 0.00000 -0.00001 0.99497 D16 1.06351 0.00000 -0.00001 0.00000 -0.00001 1.06350 D17 -3.12564 0.00000 -0.00001 0.00000 -0.00001 -3.12565 D18 -1.03526 0.00000 -0.00001 0.00000 -0.00001 -1.03527 D19 -1.08127 0.00000 -0.00001 0.00000 -0.00001 -1.08127 D20 1.01276 0.00000 -0.00001 0.00000 -0.00001 1.01276 D21 3.10314 0.00000 -0.00001 0.00000 -0.00001 3.10314 D22 -1.00976 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06045 0.00000 0.00000 0.00000 0.00000 1.06045 D31 -1.86491 0.00000 -0.00002 -0.00002 -0.00004 -1.86495 D32 1.76657 0.00000 0.00010 0.00004 0.00013 1.76671 D33 0.34522 0.00000 0.00007 0.00006 0.00013 0.34536 D34 2.43274 0.00000 0.00007 0.00006 0.00013 2.43287 D35 -1.73746 0.00000 0.00007 0.00006 0.00013 -1.73732 D36 3.10468 0.00000 -0.00001 0.00001 0.00000 3.10468 D37 -1.09099 0.00000 -0.00002 0.00001 0.00000 -1.09099 D38 1.02200 0.00000 -0.00001 0.00001 0.00000 1.02200 D39 -2.63683 0.00000 -0.00011 -0.00006 -0.00017 -2.63699 D40 -0.55142 0.00000 -0.00011 -0.00006 -0.00017 -0.55159 D41 1.53511 0.00000 -0.00011 -0.00006 -0.00017 1.53494 D42 1.05475 0.00000 0.00000 0.00001 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00001 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00001 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.566332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559679 -0.001590 -0.036495 2 8 0 -0.703988 -0.011822 -1.174506 3 1 0 0.188059 -0.237767 -0.877454 4 8 0 1.929260 -0.186648 -0.075738 5 6 0 2.401822 1.122725 -0.301751 6 1 0 1.536762 1.746684 -0.515630 7 1 0 2.921115 1.505078 0.582375 8 1 0 3.086341 1.146961 -1.155048 9 6 0 2.968580 -1.104310 0.166958 10 1 0 3.540693 -0.816984 1.054547 11 1 0 2.516208 -2.079184 0.330564 12 1 0 3.648129 -1.159486 -0.689044 13 6 0 -2.959626 0.245134 -0.574095 14 1 0 -3.236584 -0.548040 -1.268022 15 1 0 -3.686022 0.273551 0.238297 16 1 0 -2.990700 1.195026 -1.107441 17 6 0 -1.142040 1.120255 0.911275 18 1 0 -1.813295 1.179609 1.769128 19 1 0 -0.129798 0.942925 1.279486 20 1 0 -1.162210 2.075355 0.385477 21 6 0 -1.482654 -1.349999 0.673559 22 1 0 -1.759748 -2.148791 -0.014145 23 1 0 -0.464406 -1.529468 1.025116 24 1 0 -2.151514 -1.379211 1.534679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953864 0.966974 0.000000 4 O 3.494065 2.858645 1.917588 0.000000 5 C 4.126492 3.419789 2.661413 1.410267 0.000000 6 H 3.588033 2.923597 2.426512 2.021221 1.087841 7 H 4.767659 4.304532 3.555026 2.068533 1.094321 8 H 4.914858 3.963553 3.224061 2.069362 1.094197 9 C 4.665031 4.059656 3.094024 1.407547 2.345333 10 H 5.279113 4.861510 3.912579 2.066781 2.626603 11 H 4.589552 4.112041 3.204746 2.022691 3.265750 12 H 5.374738 4.527000 3.585686 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933154 5.439620 14 H 2.151110 2.590428 3.460779 5.313953 5.959594 15 H 2.161607 3.312095 4.063847 5.642854 6.170461 16 H 2.150961 2.586510 3.494324 5.213391 5.452858 17 C 1.526836 2.413290 2.610161 3.480671 3.745717 18 H 2.172516 3.363785 3.608154 4.390548 4.696700 19 H 2.160666 2.695053 2.479407 2.711511 2.990274 20 H 2.156326 2.645717 2.961209 3.858311 3.752614 21 C 1.525882 2.410888 2.536530 3.681846 4.706883 22 H 2.156618 2.650982 2.862039 4.178825 5.301339 23 H 2.158947 2.683092 2.390392 2.957141 4.124314 24 H 2.171796 3.362257 3.548928 4.546248 5.510448 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613387 0.000000 10 H 3.612975 2.449244 2.990957 1.094387 0.000000 11 H 4.038889 3.615839 3.597235 1.087099 1.779570 12 H 3.596355 3.040552 2.419187 1.094336 1.780157 13 C 4.740842 6.124378 6.140401 6.124850 6.784889 14 H 5.349456 6.749557 6.547150 6.393173 7.169250 15 H 5.478686 6.729734 6.969157 6.796125 7.353974 16 H 4.599183 6.156393 6.077418 6.513375 7.168087 17 C 3.099105 4.094569 4.706337 4.732852 5.069655 18 H 4.094457 4.891723 5.705988 5.536205 5.758663 19 H 2.577963 3.179631 4.038828 3.876704 4.076811 20 H 2.864344 4.127654 4.613601 5.217417 5.561526 21 C 4.485586 5.249092 5.518544 4.486701 5.065893 22 H 5.127689 5.968004 5.970613 4.845701 5.568706 23 H 4.136634 4.567958 4.952190 3.564068 4.068085 24 H 5.251511 5.912494 6.407129 5.306750 5.740022 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017111 6.756375 0.000000 14 H 6.163967 6.936019 1.089663 0.000000 15 H 6.634119 7.530161 1.090155 1.773698 0.000000 16 H 6.566151 7.056404 1.089825 1.767632 1.773020 17 C 4.894528 5.541115 2.505151 3.452486 2.764354 18 H 5.606585 6.429707 2.770923 3.772904 2.582923 19 H 4.127341 4.750577 3.454070 4.285428 3.765483 20 H 5.549231 5.895604 2.738831 3.730856 3.104479 21 C 4.079247 5.312053 2.506499 2.736630 2.771317 22 H 4.290392 5.538893 2.735714 2.513097 3.105157 23 H 3.109445 4.470813 3.454390 3.729163 3.774755 24 H 4.871087 6.215230 2.781810 3.118229 2.601335 16 17 18 19 20 16 H 0.000000 17 C 2.738312 0.000000 18 H 3.108242 1.090880 0.000000 19 H 3.734399 1.091631 1.769161 0.000000 20 H 2.519358 1.090453 1.772219 1.774126 0.000000 21 C 3.453015 2.504931 2.776421 2.730360 3.452350 22 H 3.727151 3.453205 3.776398 3.726785 4.284876 23 H 4.284020 2.737367 3.116433 2.507867 3.727038 24 H 3.783084 2.766767 2.591703 3.089463 3.772720 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772438 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547653 -0.035123 -0.003679 2 8 0 -0.695074 0.189039 -1.121821 3 1 0 0.204792 -0.057048 -0.867415 4 8 0 1.945405 -0.093742 -0.063635 5 6 0 2.373404 1.249915 -0.047604 6 1 0 1.487441 1.873097 -0.148171 7 1 0 2.881953 1.483220 0.892866 8 1 0 3.054500 1.450788 -0.880086 9 6 0 3.015408 -1.005029 0.012788 10 1 0 3.579929 -0.863998 0.939670 11 1 0 2.596259 -2.007932 -0.004088 12 1 0 3.694181 -0.881891 -0.836727 13 6 0 -2.956456 0.257958 -0.492674 14 1 0 -3.208595 -0.405480 -1.319499 15 1 0 -3.681270 0.114841 0.308950 16 1 0 -3.020614 1.287045 -0.845637 17 6 0 -1.165219 0.910183 1.132705 18 1 0 -1.835837 0.791094 1.984824 19 1 0 -0.146663 0.703023 1.466302 20 1 0 -1.218633 1.943388 0.788145 21 6 0 -1.423805 -1.486350 0.451204 22 1 0 -1.675876 -2.156441 -0.370517 23 1 0 -0.399218 -1.692403 0.768056 24 1 0 -2.089065 -1.693007 1.290535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362936 0.8791444 0.8179662 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0623844648 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207131 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0055 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 0.000000169 0.000000149 0.000000031 2 8 0.000000256 0.000000351 -0.000000194 3 1 -0.000000298 0.000000422 -0.000000023 4 8 0.000000017 -0.000000179 -0.000000140 5 6 -0.000000082 -0.000000071 0.000000539 6 1 0.000000229 0.000000173 0.000000548 7 1 0.000000106 -0.000000431 0.000000449 8 1 0.000000176 0.000000220 0.000000362 9 6 -0.000000200 -0.000000237 -0.000000256 10 1 -0.000000077 -0.000000640 -0.000000362 11 1 -0.000000141 -0.000000397 -0.000000774 12 1 -0.000000032 -0.000000021 -0.000000477 13 6 0.000000015 0.000000568 0.000000119 14 1 -0.000000021 0.000000753 -0.000000132 15 1 0.000000042 0.000000230 0.000000138 16 1 0.000000141 0.000000644 0.000000480 17 6 0.000000088 -0.000000171 0.000000583 18 1 0.000000074 -0.000000470 0.000000388 19 1 0.000000006 -0.000000465 0.000000246 20 1 0.000000148 -0.000000008 0.000000749 21 6 -0.000000193 -0.000000001 -0.000000532 22 1 -0.000000179 0.000000164 -0.000000746 23 1 -0.000000137 -0.000000241 -0.000000569 24 1 -0.000000107 -0.000000343 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000305 RMS 0.000000066 Search for a local minimum. Step number 60 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 3.14D-10 DEPred=-2.57D-11 R=-1.22D+01 Trust test=-1.22D+01 RLast= 4.04D-04 DXMaxT set to 8.41D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 0 Eigenvalues --- 0.00031 0.00213 0.00235 0.00318 0.00352 Eigenvalues --- 0.00400 0.00491 0.00702 0.00790 0.00994 Eigenvalues --- 0.01866 0.02864 0.03975 0.05509 0.05620 Eigenvalues --- 0.05634 0.05680 0.05724 0.05807 0.06565 Eigenvalues --- 0.06847 0.07598 0.07635 0.07985 0.08103 Eigenvalues --- 0.12496 0.13298 0.14295 0.15131 0.15610 Eigenvalues --- 0.15697 0.15935 0.16005 0.16014 0.16033 Eigenvalues --- 0.16056 0.16153 0.16234 0.16507 0.16642 Eigenvalues --- 0.17195 0.17649 0.19005 0.23074 0.28631 Eigenvalues --- 0.30579 0.30893 0.32353 0.33421 0.34414 Eigenvalues --- 0.34462 0.34561 0.34598 0.34654 0.34721 Eigenvalues --- 0.34775 0.34806 0.34900 0.34934 0.35169 Eigenvalues --- 0.35323 0.35541 0.40712 0.41994 0.42455 Eigenvalues --- 0.51490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.13301247D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56287 0.52461 -0.08890 -0.01369 0.01511 Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06799 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83590 0.00000 0.00001 -0.00001 0.00000 1.83590 A9 2.38209 0.00000 0.00003 0.00002 0.00004 2.38213 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88936 0.00000 0.00000 0.00000 0.00000 1.88937 A41 2.91360 0.00000 0.00000 -0.00001 -0.00001 2.91360 A42 3.31864 0.00000 0.00000 0.00000 0.00001 3.31864 D1 -3.06310 0.00000 0.00001 0.00000 0.00000 -3.06310 D2 1.13719 0.00000 0.00001 0.00000 0.00000 1.13720 D3 -0.97829 0.00000 0.00001 0.00000 0.00000 -0.97829 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 0.00000 0.00000 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09541 D15 0.99497 0.00000 0.00000 0.00000 0.00000 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08127 0.00000 0.00000 0.00000 0.00000 -1.08128 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06045 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86495 0.00000 0.00002 0.00000 0.00003 -1.86492 D32 1.76671 0.00000 -0.00007 -0.00001 -0.00009 1.76662 D33 0.34536 0.00000 -0.00008 -0.00001 -0.00009 0.34527 D34 2.43287 0.00000 -0.00008 -0.00001 -0.00009 2.43278 D35 -1.73732 0.00000 -0.00008 -0.00001 -0.00009 -1.73741 D36 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D37 -1.09099 0.00000 0.00000 0.00000 0.00000 -1.09099 D38 1.02200 0.00000 0.00000 0.00000 0.00000 1.02200 D39 -2.63699 0.00000 0.00009 0.00002 0.00011 -2.63688 D40 -0.55159 0.00000 0.00009 0.00002 0.00011 -0.55148 D41 1.53494 0.00000 0.00009 0.00002 0.00011 1.53505 D42 1.05476 0.00000 0.00000 0.00000 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.325114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559677 -0.001590 -0.036498 2 8 0 -0.704004 -0.011822 -1.174522 3 1 0 0.188045 -0.237780 -0.877487 4 8 0 1.929258 -0.186666 -0.075793 5 6 0 2.401804 1.122718 -0.301774 6 1 0 1.536744 1.746657 -0.515714 7 1 0 2.921027 1.505085 0.582388 8 1 0 3.086382 1.146970 -1.155023 9 6 0 2.968582 -1.104302 0.166978 10 1 0 3.540625 -0.816961 1.054607 11 1 0 2.516224 -2.079187 0.330552 12 1 0 3.648193 -1.159462 -0.688975 13 6 0 -2.959630 0.245149 -0.574074 14 1 0 -3.236606 -0.548018 -1.268002 15 1 0 -3.686013 0.273567 0.238330 16 1 0 -2.990705 1.195044 -1.107414 17 6 0 -1.142015 1.120245 0.911274 18 1 0 -1.813258 1.179600 1.769136 19 1 0 -0.129770 0.942904 1.279470 20 1 0 -1.162184 2.075348 0.385482 21 6 0 -1.482652 -1.350004 0.673546 22 1 0 -1.759765 -2.148790 -0.014157 23 1 0 -0.464399 -1.529484 1.025084 24 1 0 -2.151498 -1.379215 1.534678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953863 0.966974 0.000000 4 O 3.494061 2.858644 1.917589 0.000000 5 C 4.126472 3.419782 2.661415 1.410267 0.000000 6 H 3.588013 2.923564 2.426491 2.021221 1.087841 7 H 4.767577 4.304484 3.554996 2.068533 1.094321 8 H 4.914890 3.963610 3.224114 2.069362 1.094197 9 C 4.665030 4.059683 3.094051 1.407547 2.345333 10 H 5.279055 4.861496 3.912573 2.066780 2.626602 11 H 4.589564 4.112069 3.204770 2.022692 3.265750 12 H 5.374784 4.527080 3.585758 2.068107 2.629022 13 C 1.519782 2.348281 3.198928 4.933151 5.439600 14 H 2.151110 2.590428 3.460778 5.313952 5.959582 15 H 2.161607 3.312095 4.063846 5.642849 6.170436 16 H 2.150961 2.586509 3.494325 5.213386 5.452837 17 C 1.526836 2.413291 2.610164 3.480665 3.745683 18 H 2.172516 3.363786 3.608157 4.390543 4.696664 19 H 2.160665 2.695055 2.479412 2.711505 2.990240 20 H 2.156326 2.645718 2.961212 3.858302 3.752577 21 C 1.525882 2.410888 2.536528 3.681847 4.706868 22 H 2.156618 2.650983 2.862039 4.178830 5.301335 23 H 2.158947 2.683091 2.390389 2.957141 4.124300 24 H 2.171796 3.362257 3.548926 4.546246 5.510425 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642674 2.613387 0.000000 10 H 3.612975 2.449243 2.990958 1.094387 0.000000 11 H 4.038890 3.615839 3.597235 1.087099 1.779570 12 H 3.596354 3.040550 2.419186 1.094336 1.780156 13 C 4.740814 6.124293 6.140443 6.124857 6.784836 14 H 5.349424 6.749490 6.547207 6.393198 7.169219 15 H 5.478664 6.729634 6.969188 6.796120 7.353901 16 H 4.599149 6.156307 6.077463 6.513384 7.168038 17 C 3.099103 4.094457 4.706340 4.732821 5.069559 18 H 4.094461 4.891602 5.705983 5.536164 5.758548 19 H 2.577979 3.179518 4.038815 3.876658 4.076701 20 H 2.864333 4.127539 4.613605 5.217389 5.561438 21 C 4.485577 5.249022 5.518570 4.486699 5.065833 22 H 5.127674 5.967955 5.970657 4.845723 5.568677 23 H 4.136634 4.567899 4.952204 3.564055 4.068020 24 H 5.251506 5.912406 6.407143 5.306731 5.739936 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017131 6.756439 0.000000 14 H 6.164000 6.936108 1.089663 0.000000 15 H 6.634130 7.530209 1.090155 1.773698 0.000000 16 H 6.566170 7.056469 1.089825 1.767632 1.773020 17 C 4.894518 5.541115 2.505150 3.452485 2.764352 18 H 5.606570 6.429695 2.770920 3.772902 2.582919 19 H 4.127319 4.750550 3.454069 4.285427 3.765481 20 H 5.549222 5.895607 2.738831 3.730856 3.104478 21 C 4.079260 5.312095 2.506498 2.736630 2.771316 22 H 4.290426 5.538968 2.735713 2.513097 3.105155 23 H 3.109447 4.470832 3.454390 3.729162 3.774754 24 H 4.871089 6.215251 2.781811 3.118230 2.601334 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108240 1.090879 0.000000 19 H 3.734398 1.091630 1.769161 0.000000 20 H 2.519357 1.090452 1.772219 1.774126 0.000000 21 C 3.453015 2.504931 2.776421 2.730359 3.452350 22 H 3.727150 3.453205 3.776397 3.726785 4.284876 23 H 4.284019 2.737367 3.116435 2.507866 3.727038 24 H 3.783084 2.766765 2.591700 3.089458 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092076 1.772438 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547650 -0.035124 -0.003678 2 8 0 -0.695087 0.189058 -1.121828 3 1 0 0.204781 -0.057041 -0.867442 4 8 0 1.945404 -0.093746 -0.063682 5 6 0 2.373385 1.249916 -0.047598 6 1 0 1.487423 1.873090 -0.148219 7 1 0 2.881862 1.483212 0.892915 8 1 0 3.054541 1.450811 -0.880025 9 6 0 3.015412 -1.005021 0.012807 10 1 0 3.579861 -0.863998 0.939734 11 1 0 2.596278 -2.007929 -0.004118 12 1 0 3.694249 -0.881859 -0.836653 13 6 0 -2.956459 0.257973 -0.492645 14 1 0 -3.208613 -0.405446 -1.319480 15 1 0 -3.681260 0.114842 0.308988 16 1 0 -3.020618 1.287068 -0.845585 17 6 0 -1.165196 0.910156 1.132721 18 1 0 -1.835804 0.791053 1.984846 19 1 0 -0.146637 0.702984 1.466300 20 1 0 -1.218610 1.943368 0.788183 21 6 0 -1.423801 -1.486361 0.451173 22 1 0 -1.675890 -2.156434 -0.370557 23 1 0 -0.399210 -1.692424 0.768003 24 1 0 -2.089047 -1.693032 1.290511 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362971 0.8791467 0.8179686 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0626427438 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207132 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0055 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 -0.000000172 0.000000171 0.000000297 2 8 -0.000000194 0.000000523 -0.000000174 3 1 0.000000213 0.000000302 -0.000000063 4 8 0.000000088 -0.000000099 0.000000003 5 6 -0.000000034 -0.000000047 0.000000275 6 1 0.000000132 0.000000114 0.000000648 7 1 0.000000188 -0.000000395 0.000000569 8 1 0.000000112 0.000000167 0.000000374 9 6 -0.000000219 -0.000000330 -0.000000467 10 1 -0.000000007 -0.000000636 -0.000000309 11 1 -0.000000163 -0.000000274 -0.000000758 12 1 -0.000000092 -0.000000066 -0.000000432 13 6 0.000000092 0.000000535 0.000000046 14 1 -0.000000041 0.000000746 -0.000000149 15 1 0.000000027 0.000000240 0.000000123 16 1 0.000000106 0.000000656 0.000000474 17 6 -0.000000010 -0.000000299 0.000000326 18 1 0.000000103 -0.000000478 0.000000373 19 1 0.000000200 -0.000000403 0.000000336 20 1 0.000000191 0.000000047 0.000000791 21 6 -0.000000269 0.000000053 -0.000000559 22 1 -0.000000155 0.000000153 -0.000000756 23 1 -0.000000018 -0.000000334 -0.000000499 24 1 -0.000000081 -0.000000346 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000791 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000247 RMS 0.000000048 Search for a local minimum. Step number 61 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 61 DE= -4.88D-10 DEPred=-1.33D-11 R= 3.68D+01 Trust test= 3.68D+01 RLast= 2.68D-04 DXMaxT set to 8.41D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 -1 ITU= 0 Eigenvalues --- 0.00013 0.00209 0.00220 0.00348 0.00378 Eigenvalues --- 0.00416 0.00483 0.00716 0.00822 0.00996 Eigenvalues --- 0.01864 0.02967 0.04009 0.05521 0.05633 Eigenvalues --- 0.05646 0.05681 0.05728 0.05816 0.06539 Eigenvalues --- 0.06781 0.07556 0.07688 0.08012 0.08096 Eigenvalues --- 0.12562 0.13822 0.14820 0.15271 0.15574 Eigenvalues --- 0.15662 0.15929 0.15990 0.16013 0.16024 Eigenvalues --- 0.16130 0.16214 0.16249 0.16438 0.16619 Eigenvalues --- 0.17178 0.17678 0.19328 0.22644 0.29268 Eigenvalues --- 0.30554 0.31517 0.32872 0.33428 0.34420 Eigenvalues --- 0.34464 0.34582 0.34593 0.34661 0.34710 Eigenvalues --- 0.34766 0.34808 0.34913 0.34998 0.35178 Eigenvalues --- 0.35304 0.35491 0.41051 0.42205 0.42498 Eigenvalues --- 0.51861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-6.40638325D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.51318 0.46539 0.01533 -0.00351 0.00961 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06799 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83590 0.00000 0.00000 0.00000 0.00000 1.83591 A9 2.38213 0.00000 -0.00002 0.00000 -0.00002 2.38211 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88937 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00000 0.00000 0.00001 2.91360 A42 3.31864 0.00000 0.00000 0.00000 -0.00001 3.31864 D1 -3.06310 0.00000 0.00000 0.00000 -0.00001 -3.06311 D2 1.13720 0.00000 0.00000 0.00000 -0.00001 1.13719 D3 -0.97829 0.00000 0.00000 0.00000 -0.00001 -0.97829 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13676 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 0.00000 0.00000 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09541 D15 0.99497 0.00000 0.00000 0.00000 0.00000 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08128 0.00000 0.00000 0.00000 0.00000 -1.08127 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06044 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86492 0.00000 -0.00001 0.00000 -0.00001 -1.86493 D32 1.76662 0.00000 0.00004 -0.00001 0.00003 1.76665 D33 0.34527 0.00000 0.00004 0.00000 0.00004 0.34531 D34 2.43278 0.00000 0.00004 0.00000 0.00004 2.43282 D35 -1.73741 0.00000 0.00004 0.00000 0.00004 -1.73737 D36 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D37 -1.09099 0.00000 0.00000 0.00000 0.00000 -1.09099 D38 1.02200 0.00000 0.00000 0.00000 0.00000 1.02200 D39 -2.63688 0.00000 -0.00005 0.00000 -0.00005 -2.63693 D40 -0.55148 0.00000 -0.00005 0.00000 -0.00005 -0.55152 D41 1.53505 0.00000 -0.00005 0.00000 -0.00005 1.53500 D42 1.05476 0.00000 0.00000 0.00000 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.223338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001591 -0.036497 2 8 0 -0.703998 -0.011822 -1.174517 3 1 0 0.188051 -0.237769 -0.877475 4 8 0 1.929258 -0.186653 -0.075770 5 6 0 2.401817 1.122724 -0.301764 6 1 0 1.536761 1.746676 -0.515678 7 1 0 2.921071 1.505081 0.582384 8 1 0 3.086371 1.146966 -1.155032 9 6 0 2.968574 -1.104307 0.166970 10 1 0 3.540649 -0.816975 1.054582 11 1 0 2.516205 -2.079184 0.330557 12 1 0 3.648160 -1.159477 -0.689004 13 6 0 -2.959630 0.245139 -0.574082 14 1 0 -3.236596 -0.548031 -1.268010 15 1 0 -3.686017 0.273555 0.238318 16 1 0 -2.990706 1.195033 -1.107424 17 6 0 -1.142027 1.120249 0.911273 18 1 0 -1.813274 1.179602 1.769132 19 1 0 -0.129782 0.942916 1.279473 20 1 0 -1.162199 2.075352 0.385479 21 6 0 -1.482650 -1.350002 0.673551 22 1 0 -1.759755 -2.148791 -0.014151 23 1 0 -0.464398 -1.529475 1.025096 24 1 0 -2.151500 -1.379214 1.534680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953863 0.966974 0.000000 4 O 3.494061 2.858644 1.917588 0.000000 5 C 4.126487 3.419793 2.661417 1.410267 0.000000 6 H 3.588034 2.923591 2.426507 2.021222 1.087841 7 H 4.767619 4.304512 3.555012 2.068533 1.094321 8 H 4.914883 3.963593 3.224095 2.069362 1.094197 9 C 4.665024 4.059667 3.094036 1.407547 2.345333 10 H 5.279076 4.861500 3.912573 2.066781 2.626603 11 H 4.589548 4.112049 3.204754 2.022692 3.265751 12 H 5.374760 4.527043 3.585724 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933151 5.439616 14 H 2.151110 2.590427 3.460779 5.313951 5.959594 15 H 2.161607 3.312095 4.063846 5.642849 6.170454 16 H 2.150961 2.586510 3.494324 5.213388 5.452855 17 C 1.526836 2.413291 2.610161 3.480666 3.745703 18 H 2.172516 3.363786 3.608154 4.390542 4.696684 19 H 2.160665 2.695054 2.479407 2.711504 2.990257 20 H 2.156326 2.645719 2.961209 3.858306 3.752601 21 C 1.525882 2.410888 2.536530 3.681844 4.706877 22 H 2.156618 2.650983 2.862042 4.178827 5.301341 23 H 2.158947 2.683091 2.390391 2.957138 4.124307 24 H 2.171796 3.362257 3.548927 4.546244 5.510437 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613387 0.000000 10 H 3.612975 2.449244 2.990957 1.094387 0.000000 11 H 4.038890 3.615839 3.597236 1.087099 1.779570 12 H 3.596355 3.040552 2.419187 1.094336 1.780156 13 C 4.740839 6.124337 6.140433 6.124848 6.784855 14 H 5.349451 6.749525 6.547190 6.393180 7.169227 15 H 5.478686 6.729684 6.969183 6.796115 7.353927 16 H 4.599177 6.156353 6.077454 6.513376 7.168057 17 C 3.099114 4.094512 4.706344 4.732830 5.069598 18 H 4.094468 4.891659 5.705990 5.536175 5.758593 19 H 2.577977 3.179571 4.038823 3.876674 4.076746 20 H 2.864350 4.127599 4.613613 5.217400 5.561478 21 C 4.485591 5.249054 5.518561 4.486690 5.065849 22 H 5.127691 5.967979 5.970642 4.845704 5.568680 23 H 4.136640 4.567924 4.952197 3.564049 4.068037 24 H 5.251517 5.912445 6.407139 5.306728 5.739962 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017110 6.756407 0.000000 14 H 6.163973 6.936064 1.089663 0.000000 15 H 6.634112 7.530182 1.090155 1.773697 0.000000 16 H 6.566153 7.056439 1.089825 1.767632 1.773020 17 C 4.894514 5.541112 2.505150 3.452485 2.764353 18 H 5.606565 6.429695 2.770921 3.772902 2.582921 19 H 4.127321 4.750558 3.454069 4.285427 3.765482 20 H 5.549220 5.895607 2.738830 3.730856 3.104478 21 C 4.079239 5.312068 2.506498 2.736630 2.771315 22 H 4.290396 5.538927 2.735713 2.513097 3.105155 23 H 3.109431 4.470813 3.454390 3.729162 3.774754 24 H 4.871072 6.215232 2.781811 3.118231 2.601334 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108240 1.090879 0.000000 19 H 3.734398 1.091631 1.769161 0.000000 20 H 2.519356 1.090453 1.772219 1.774126 0.000000 21 C 3.453014 2.504930 2.776419 2.730359 3.452350 22 H 3.727151 3.453205 3.776396 3.726785 4.284876 23 H 4.284019 2.737367 3.116433 2.507866 3.727038 24 H 3.783084 2.766765 2.591699 3.089460 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772438 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547651 -0.035123 -0.003679 2 8 0 -0.695082 0.189050 -1.121826 3 1 0 0.204785 -0.057040 -0.867431 4 8 0 1.945403 -0.093742 -0.063662 5 6 0 2.373400 1.249915 -0.047600 6 1 0 1.487442 1.873099 -0.148198 7 1 0 2.881909 1.483212 0.892894 8 1 0 3.054532 1.450797 -0.880051 9 6 0 3.015403 -1.005029 0.012799 10 1 0 3.579884 -0.864006 0.939706 11 1 0 2.596257 -2.007932 -0.004105 12 1 0 3.694213 -0.881883 -0.836685 13 6 0 -2.956458 0.257966 -0.492656 14 1 0 -3.208606 -0.405462 -1.319487 15 1 0 -3.681264 0.114840 0.308973 16 1 0 -3.020618 1.287057 -0.845606 17 6 0 -1.165205 0.910169 1.132713 18 1 0 -1.835817 0.791071 1.984836 19 1 0 -0.146647 0.703004 1.466298 20 1 0 -1.218622 1.943378 0.788165 21 6 0 -1.423801 -1.486354 0.451187 22 1 0 -1.675883 -2.156437 -0.370538 23 1 0 -0.399210 -1.692412 0.768025 24 1 0 -2.089051 -1.693020 1.290524 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362932 0.8791461 0.8179678 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0625316383 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207131 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0055 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 -0.000000017 0.000000205 0.000000116 2 8 0.000000088 0.000000475 0.000000048 3 1 -0.000000116 0.000000349 -0.000000164 4 8 -0.000000052 -0.000000079 -0.000000176 5 6 -0.000000022 -0.000000074 0.000000412 6 1 0.000000187 0.000000034 0.000000602 7 1 0.000000120 -0.000000410 0.000000546 8 1 0.000000146 0.000000188 0.000000377 9 6 -0.000000116 -0.000000239 -0.000000354 10 1 -0.000000048 -0.000000619 -0.000000263 11 1 -0.000000186 -0.000000358 -0.000000764 12 1 -0.000000019 -0.000000028 -0.000000483 13 6 0.000000015 0.000000516 0.000000077 14 1 -0.000000083 0.000000712 -0.000000205 15 1 0.000000002 0.000000253 0.000000146 16 1 0.000000095 0.000000711 0.000000426 17 6 0.000000239 -0.000000196 0.000000432 18 1 0.000000118 -0.000000445 0.000000405 19 1 -0.000000041 -0.000000399 0.000000288 20 1 0.000000172 -0.000000081 0.000000776 21 6 -0.000000044 -0.000000079 -0.000000417 22 1 -0.000000183 0.000000197 -0.000000761 23 1 -0.000000175 -0.000000303 -0.000000557 24 1 -0.000000081 -0.000000329 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000776 RMS 0.000000337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000046 Search for a local minimum. Step number 62 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 62 DE= 2.45D-10 DEPred=-8.22D-12 R=-2.98D+01 Trust test=-2.98D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 0 ITU= -1 0 Eigenvalues --- 0.00035 0.00203 0.00255 0.00272 0.00352 Eigenvalues --- 0.00394 0.00475 0.00705 0.00729 0.01011 Eigenvalues --- 0.01887 0.02724 0.03887 0.05499 0.05575 Eigenvalues --- 0.05636 0.05679 0.05726 0.05811 0.06561 Eigenvalues --- 0.06934 0.07617 0.07646 0.07984 0.08092 Eigenvalues --- 0.12320 0.13003 0.14209 0.15203 0.15481 Eigenvalues --- 0.15678 0.15869 0.15961 0.16017 0.16031 Eigenvalues --- 0.16067 0.16193 0.16213 0.16425 0.16590 Eigenvalues --- 0.17141 0.17569 0.19065 0.22555 0.28456 Eigenvalues --- 0.29986 0.30677 0.32382 0.33474 0.34421 Eigenvalues --- 0.34464 0.34543 0.34589 0.34639 0.34707 Eigenvalues --- 0.34769 0.34807 0.34905 0.34937 0.35193 Eigenvalues --- 0.35280 0.35484 0.41107 0.42332 0.43032 Eigenvalues --- 0.51786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.15263913D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29906 0.60222 0.08391 0.00324 0.01157 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83591 0.00000 0.00000 0.00000 0.00000 1.83590 A9 2.38211 0.00000 0.00001 0.00000 0.00001 2.38212 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00000 0.00000 0.00000 2.91360 A42 3.31864 0.00000 0.00001 0.00000 0.00000 3.31864 D1 -3.06311 0.00000 0.00000 0.00000 0.00000 -3.06310 D2 1.13719 0.00000 0.00000 0.00000 0.00000 1.13719 D3 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 0.00000 0.00000 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09541 D15 0.99497 0.00000 0.00000 0.00000 0.00000 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08127 0.00000 0.00000 0.00000 0.00000 -1.08127 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06044 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86493 0.00000 0.00001 0.00000 0.00000 -1.86493 D32 1.76665 0.00000 -0.00001 -0.00001 -0.00002 1.76664 D33 0.34531 0.00000 -0.00002 0.00000 -0.00002 0.34529 D34 2.43282 0.00000 -0.00002 0.00000 -0.00002 2.43280 D35 -1.73737 0.00000 -0.00002 0.00000 -0.00002 -1.73739 D36 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D37 -1.09099 0.00000 0.00000 0.00000 0.00000 -1.09099 D38 1.02200 0.00000 0.00000 0.00000 0.00000 1.02200 D39 -2.63693 0.00000 0.00002 0.00000 0.00002 -2.63691 D40 -0.55152 0.00000 0.00002 0.00000 0.00002 -0.55150 D41 1.53500 0.00000 0.00002 0.00000 0.00002 1.53503 D42 1.05476 0.00000 0.00000 0.00000 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.436524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001591 -0.036498 2 8 0 -0.704002 -0.011822 -1.174521 3 1 0 0.188048 -0.237774 -0.877483 4 8 0 1.929257 -0.186659 -0.075781 5 6 0 2.401810 1.122721 -0.301771 6 1 0 1.536752 1.746667 -0.515700 7 1 0 2.921048 1.505085 0.582383 8 1 0 3.086376 1.146967 -1.155029 9 6 0 2.968577 -1.104303 0.166977 10 1 0 3.540636 -0.816965 1.054597 11 1 0 2.516213 -2.079184 0.330560 12 1 0 3.648176 -1.159471 -0.688986 13 6 0 -2.959630 0.245145 -0.574077 14 1 0 -3.236602 -0.548023 -1.268005 15 1 0 -3.686014 0.273562 0.238325 16 1 0 -2.990705 1.195041 -1.107417 17 6 0 -1.142019 1.120245 0.911274 18 1 0 -1.813264 1.179598 1.769135 19 1 0 -0.129774 0.942907 1.279471 20 1 0 -1.162190 2.075349 0.385483 21 6 0 -1.482652 -1.350004 0.673547 22 1 0 -1.759761 -2.148791 -0.014156 23 1 0 -0.464399 -1.529482 1.025088 24 1 0 -2.151499 -1.379216 1.534677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953864 0.966974 0.000000 4 O 3.494061 2.858645 1.917589 0.000000 5 C 4.126480 3.419788 2.661416 1.410267 0.000000 6 H 3.588024 2.923578 2.426499 2.021221 1.087841 7 H 4.767598 4.304498 3.555005 2.068533 1.094321 8 H 4.914887 3.963602 3.224104 2.069362 1.094197 9 C 4.665026 4.059676 3.094045 1.407547 2.345333 10 H 5.279065 4.861499 3.912575 2.066780 2.626602 11 H 4.589554 4.112060 3.204763 2.022691 3.265750 12 H 5.374771 4.527063 3.585741 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933150 5.439608 14 H 2.151110 2.590428 3.460779 5.313952 5.959588 15 H 2.161607 3.312095 4.063847 5.642849 6.170444 16 H 2.150961 2.586509 3.494324 5.213386 5.452844 17 C 1.526836 2.413291 2.610162 3.480663 3.745693 18 H 2.172516 3.363786 3.608155 4.390540 4.696673 19 H 2.160665 2.695054 2.479409 2.711501 2.990247 20 H 2.156326 2.645719 2.961210 3.858302 3.752588 21 C 1.525882 2.410888 2.536530 3.681845 4.706874 22 H 2.156618 2.650983 2.862041 4.178830 5.301339 23 H 2.158947 2.683091 2.390391 2.957140 4.124305 24 H 2.171796 3.362257 3.548928 4.546245 5.510432 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613388 0.000000 10 H 3.612975 2.449243 2.990957 1.094387 0.000000 11 H 4.038890 3.615839 3.597236 1.087099 1.779570 12 H 3.596356 3.040552 2.419188 1.094336 1.780156 13 C 4.740826 6.124315 6.140438 6.124852 6.784845 14 H 5.349437 6.749507 6.547198 6.393190 7.169224 15 H 5.478675 6.729658 6.969185 6.796116 7.353912 16 H 4.599162 6.156328 6.077458 6.513379 7.168046 17 C 3.099109 4.094483 4.706342 4.732821 5.069575 18 H 4.094465 4.891629 5.705986 5.536165 5.758565 19 H 2.577979 3.179543 4.038818 3.876660 4.076718 20 H 2.864342 4.127567 4.613609 5.217392 5.561454 21 C 4.485585 5.249040 5.518566 4.486694 5.065841 22 H 5.127683 5.967969 5.970650 4.845715 5.568681 23 H 4.136639 4.567914 4.952201 3.564051 4.068029 24 H 5.251513 5.912427 6.407141 5.306728 5.739948 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017120 6.756423 0.000000 14 H 6.163988 6.936087 1.089663 0.000000 15 H 6.634120 7.530195 1.090155 1.773697 0.000000 16 H 6.566161 7.056454 1.089825 1.767632 1.773020 17 C 4.894511 5.541111 2.505150 3.452485 2.764352 18 H 5.606561 6.429691 2.770921 3.772902 2.582920 19 H 4.127313 4.750550 3.454069 4.285427 3.765481 20 H 5.549217 5.895606 2.738830 3.730856 3.104477 21 C 4.079248 5.312080 2.506498 2.736630 2.771316 22 H 4.290412 5.538947 2.735713 2.513097 3.105156 23 H 3.109435 4.470820 3.454390 3.729162 3.774754 24 H 4.871077 6.215239 2.781811 3.118231 2.601335 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108241 1.090879 0.000000 19 H 3.734398 1.091631 1.769161 0.000000 20 H 2.519356 1.090452 1.772219 1.774126 0.000000 21 C 3.453014 2.504930 2.776419 2.730359 3.452350 22 H 3.727150 3.453205 3.776396 3.726785 4.284876 23 H 4.284019 2.737367 3.116434 2.507866 3.727038 24 H 3.783085 2.766765 2.591699 3.089459 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772437 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547650 -0.035123 -0.003678 2 8 0 -0.695086 0.189056 -1.121827 3 1 0 0.204783 -0.057038 -0.867438 4 8 0 1.945403 -0.093744 -0.063672 5 6 0 2.373393 1.249916 -0.047599 6 1 0 1.487433 1.873095 -0.148209 7 1 0 2.881886 1.483212 0.892905 8 1 0 3.054537 1.450804 -0.880038 9 6 0 3.015407 -1.005025 0.012803 10 1 0 3.579872 -0.864002 0.939720 11 1 0 2.596266 -2.007931 -0.004110 12 1 0 3.694230 -0.881873 -0.836669 13 6 0 -2.956458 0.257973 -0.492648 14 1 0 -3.208611 -0.405449 -1.319483 15 1 0 -3.681262 0.114842 0.308983 16 1 0 -3.020617 1.287066 -0.845590 17 6 0 -1.165198 0.910159 1.132719 18 1 0 -1.835807 0.791055 1.984844 19 1 0 -0.146639 0.702989 1.466299 20 1 0 -1.218614 1.943371 0.788180 21 6 0 -1.423801 -1.486359 0.451175 22 1 0 -1.675888 -2.156434 -0.370554 23 1 0 -0.399210 -1.692422 0.768008 24 1 0 -2.089049 -1.693030 1.290513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362949 0.8791466 0.8179683 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0626007348 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207132 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0055 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 0.000000061 0.000000191 -0.000000050 2 8 0.000000095 0.000000484 -0.000000100 3 1 -0.000000160 0.000000337 0.000000045 4 8 0.000000003 -0.000000086 0.000000024 5 6 0.000000089 -0.000000088 0.000000350 6 1 0.000000152 0.000000106 0.000000655 7 1 0.000000166 -0.000000424 0.000000489 8 1 0.000000060 0.000000179 0.000000389 9 6 -0.000000121 -0.000000300 -0.000000470 10 1 -0.000000034 -0.000000665 -0.000000358 11 1 -0.000000171 -0.000000263 -0.000000756 12 1 -0.000000132 -0.000000039 -0.000000436 13 6 -0.000000024 0.000000483 0.000000073 14 1 -0.000000030 0.000000774 -0.000000146 15 1 0.000000022 0.000000250 0.000000117 16 1 0.000000091 0.000000651 0.000000461 17 6 0.000000103 -0.000000200 0.000000379 18 1 0.000000074 -0.000000461 0.000000460 19 1 0.000000118 -0.000000400 0.000000354 20 1 0.000000177 0.000000033 0.000000742 21 6 -0.000000136 -0.000000106 -0.000000487 22 1 -0.000000166 0.000000173 -0.000000757 23 1 -0.000000105 -0.000000294 -0.000000529 24 1 -0.000000130 -0.000000337 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000774 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000489 RMS 0.000000061 Search for a local minimum. Step number 63 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 DE= -2.24D-10 DEPred=-7.44D-12 R= 3.01D+01 Trust test= 3.01D+01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 0 Eigenvalues --- 0.00025 0.00126 0.00197 0.00320 0.00356 Eigenvalues --- 0.00385 0.00432 0.00669 0.00866 0.01210 Eigenvalues --- 0.01838 0.03429 0.04861 0.05374 0.05477 Eigenvalues --- 0.05634 0.05680 0.05725 0.05842 0.06449 Eigenvalues --- 0.07095 0.07473 0.07604 0.07977 0.08148 Eigenvalues --- 0.11561 0.12542 0.13695 0.14810 0.15393 Eigenvalues --- 0.15653 0.15854 0.15955 0.16008 0.16036 Eigenvalues --- 0.16090 0.16166 0.16229 0.16308 0.16613 Eigenvalues --- 0.17076 0.17728 0.19533 0.22292 0.28321 Eigenvalues --- 0.30312 0.31341 0.32485 0.33406 0.34429 Eigenvalues --- 0.34466 0.34481 0.34599 0.34643 0.34715 Eigenvalues --- 0.34781 0.34811 0.34914 0.34983 0.35197 Eigenvalues --- 0.35293 0.35456 0.41117 0.42536 0.42743 Eigenvalues --- 0.52945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-1.36853916D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23480 0.46214 0.25722 0.02314 0.02271 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83590 0.00000 0.00000 0.00000 0.00000 1.83591 A9 2.38212 0.00000 0.00000 0.00000 0.00000 2.38212 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00000 0.00000 0.00000 2.91360 A42 3.31864 0.00000 0.00000 0.00000 0.00000 3.31864 D1 -3.06310 0.00000 0.00000 0.00000 0.00000 -3.06310 D2 1.13719 0.00000 0.00000 0.00000 0.00000 1.13719 D3 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13676 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 0.00000 0.00000 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09541 D15 0.99497 0.00000 0.00000 0.00000 0.00000 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08127 0.00000 0.00000 0.00000 0.00000 -1.08127 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06044 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86493 0.00000 0.00000 0.00000 0.00000 -1.86493 D32 1.76664 0.00000 0.00001 0.00000 0.00001 1.76664 D33 0.34529 0.00000 0.00000 0.00000 0.00000 0.34529 D34 2.43280 0.00000 0.00000 0.00000 0.00000 2.43280 D35 -1.73739 0.00000 0.00000 0.00000 0.00000 -1.73739 D36 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D37 -1.09099 0.00000 0.00000 0.00000 0.00000 -1.09099 D38 1.02200 0.00000 0.00000 0.00000 0.00000 1.02200 D39 -2.63691 0.00000 0.00000 0.00000 0.00000 -2.63691 D40 -0.55150 0.00000 0.00000 0.00000 0.00000 -0.55151 D41 1.53503 0.00000 0.00000 0.00000 0.00000 1.53502 D42 1.05476 0.00000 0.00000 0.00000 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.768583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001591 -0.036498 2 8 0 -0.704000 -0.011824 -1.174519 3 1 0 0.188049 -0.237775 -0.877479 4 8 0 1.929258 -0.186659 -0.075778 5 6 0 2.401811 1.122722 -0.301768 6 1 0 1.536753 1.746668 -0.515692 7 1 0 2.921053 1.505084 0.582385 8 1 0 3.086374 1.146968 -1.155028 9 6 0 2.968579 -1.104304 0.166973 10 1 0 3.540642 -0.816968 1.054591 11 1 0 2.516215 -2.079185 0.330556 12 1 0 3.648174 -1.159470 -0.688993 13 6 0 -2.959630 0.245144 -0.574079 14 1 0 -3.236600 -0.548025 -1.268007 15 1 0 -3.686015 0.273561 0.238322 16 1 0 -2.990704 1.195039 -1.107420 17 6 0 -1.142021 1.120247 0.911273 18 1 0 -1.813267 1.179600 1.769134 19 1 0 -0.129777 0.942910 1.279472 20 1 0 -1.162192 2.075350 0.385481 21 6 0 -1.482653 -1.350003 0.673550 22 1 0 -1.759761 -2.148791 -0.014153 23 1 0 -0.464401 -1.529480 1.025092 24 1 0 -2.151501 -1.379214 1.534679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953863 0.966974 0.000000 4 O 3.494062 2.858644 1.917588 0.000000 5 C 4.126480 3.419788 2.661416 1.410267 0.000000 6 H 3.588024 2.923580 2.426501 2.021221 1.087841 7 H 4.767602 4.304501 3.555006 2.068533 1.094321 8 H 4.914885 3.963599 3.224102 2.069362 1.094197 9 C 4.665028 4.059674 3.094042 1.407547 2.345333 10 H 5.279069 4.861499 3.912574 2.066781 2.626602 11 H 4.589556 4.112058 3.204761 2.022692 3.265750 12 H 5.374770 4.527057 3.585737 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933151 5.439609 14 H 2.151110 2.590427 3.460779 5.313952 5.959588 15 H 2.161607 3.312095 4.063847 5.642850 6.170445 16 H 2.150961 2.586510 3.494324 5.213386 5.452845 17 C 1.526836 2.413291 2.610162 3.480665 3.745694 18 H 2.172516 3.363786 3.608154 4.390542 4.696674 19 H 2.160665 2.695054 2.479408 2.711504 2.990249 20 H 2.156326 2.645719 2.961210 3.858303 3.752589 21 C 1.525882 2.410888 2.536530 3.681847 4.706875 22 H 2.156618 2.650983 2.862041 4.178830 5.301339 23 H 2.158947 2.683091 2.390391 2.957142 4.124306 24 H 2.171796 3.362257 3.548927 4.546247 5.510433 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613387 0.000000 10 H 3.612975 2.449243 2.990957 1.094387 0.000000 11 H 4.038890 3.615839 3.597236 1.087099 1.779570 12 H 3.596355 3.040552 2.419187 1.094336 1.780156 13 C 4.740827 6.124319 6.140436 6.124853 6.784849 14 H 5.349438 6.749511 6.547195 6.393189 7.169226 15 H 5.478675 6.729664 6.969183 6.796118 7.353919 16 H 4.599163 6.156333 6.077454 6.513379 7.168050 17 C 3.099107 4.094488 4.706341 4.732826 5.069583 18 H 4.094463 4.891635 5.705986 5.536171 5.758576 19 H 2.577976 3.179549 4.038819 3.876667 4.076728 20 H 2.864340 4.127573 4.613607 5.217395 5.561461 21 C 4.485585 5.249043 5.518566 4.486697 5.065847 22 H 5.127684 5.967971 5.970649 4.845715 5.568684 23 H 4.136638 4.567916 4.952202 3.564055 4.068035 24 H 5.251512 5.912431 6.407141 5.306733 5.739956 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017121 6.756420 0.000000 14 H 6.163987 6.936082 1.089663 0.000000 15 H 6.634122 7.530194 1.090155 1.773697 0.000000 16 H 6.566161 7.056450 1.089825 1.767632 1.773020 17 C 4.894516 5.541113 2.505150 3.452485 2.764353 18 H 5.606568 6.429695 2.770921 3.772902 2.582921 19 H 4.127320 4.750554 3.454069 4.285427 3.765482 20 H 5.549221 5.895606 2.738830 3.730856 3.104478 21 C 4.079251 5.312081 2.506498 2.736630 2.771315 22 H 4.290412 5.538946 2.735713 2.513097 3.105155 23 H 3.109441 4.470824 3.454390 3.729162 3.774754 24 H 4.871083 6.215242 2.781811 3.118231 2.601335 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108240 1.090879 0.000000 19 H 3.734398 1.091630 1.769161 0.000000 20 H 2.519356 1.090452 1.772219 1.774126 0.000000 21 C 3.453014 2.504930 2.776419 2.730359 3.452350 22 H 3.727151 3.453205 3.776396 3.726785 4.284876 23 H 4.284019 2.737367 3.116433 2.507866 3.727038 24 H 3.783084 2.766765 2.591699 3.089459 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772437 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547651 -0.035123 -0.003678 2 8 0 -0.695084 0.189052 -1.121827 3 1 0 0.204784 -0.057042 -0.867435 4 8 0 1.945404 -0.093744 -0.063669 5 6 0 2.373393 1.249916 -0.047599 6 1 0 1.487433 1.873094 -0.148206 7 1 0 2.881890 1.483213 0.892902 8 1 0 3.054534 1.450804 -0.880041 9 6 0 3.015408 -1.005025 0.012802 10 1 0 3.579877 -0.864001 0.939716 11 1 0 2.596267 -2.007931 -0.004109 12 1 0 3.694228 -0.881873 -0.836674 13 6 0 -2.956458 0.257971 -0.492652 14 1 0 -3.208609 -0.405454 -1.319485 15 1 0 -3.681263 0.114843 0.308979 16 1 0 -3.020616 1.287063 -0.845598 17 6 0 -1.165201 0.910163 1.132716 18 1 0 -1.835811 0.791063 1.984840 19 1 0 -0.146642 0.702995 1.466298 20 1 0 -1.218616 1.943374 0.788173 21 6 0 -1.423803 -1.486357 0.451181 22 1 0 -1.675888 -2.156435 -0.370545 23 1 0 -0.399212 -1.692419 0.768016 24 1 0 -2.089052 -1.693024 1.290519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362950 0.8791461 0.8179680 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0625666335 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207132 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0055 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 0.000000089 0.000000175 -0.000000091 2 8 0.000000067 0.000000546 -0.000000181 3 1 -0.000000159 0.000000287 0.000000121 4 8 0.000000036 -0.000000128 -0.000000105 5 6 0.000000133 -0.000000064 0.000000337 6 1 0.000000124 0.000000089 0.000000596 7 1 0.000000110 -0.000000409 0.000000515 8 1 0.000000084 0.000000174 0.000000434 9 6 -0.000000079 -0.000000296 -0.000000398 10 1 -0.000000093 -0.000000643 -0.000000337 11 1 -0.000000165 -0.000000254 -0.000000760 12 1 -0.000000130 -0.000000041 -0.000000375 13 6 -0.000000007 0.000000488 0.000000071 14 1 -0.000000033 0.000000795 -0.000000136 15 1 0.000000031 0.000000254 0.000000127 16 1 0.000000095 0.000000631 0.000000478 17 6 0.000000043 -0.000000163 0.000000354 18 1 0.000000078 -0.000000468 0.000000478 19 1 0.000000172 -0.000000423 0.000000365 20 1 0.000000182 0.000000055 0.000000749 21 6 -0.000000182 -0.000000107 -0.000000535 22 1 -0.000000183 0.000000160 -0.000000771 23 1 -0.000000058 -0.000000310 -0.000000525 24 1 -0.000000154 -0.000000349 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000795 RMS 0.000000337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000337 RMS 0.000000051 Search for a local minimum. Step number 64 out of a maximum of 119 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 30 33 34 36 39 38 40 41 42 43 44 46 45 47 48 49 50 51 52 53 54 55 56 57 58 59 64 DE= 8.92D-11 DEPred=-2.77D-12 R=-3.22D+01 Trust test=-3.22D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 0 -1 1 ITU= 1 1 -1 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 0 Eigenvalues --- 0.00018 0.00115 0.00193 0.00298 0.00349 Eigenvalues --- 0.00368 0.00424 0.00624 0.00711 0.00961 Eigenvalues --- 0.01856 0.02801 0.03711 0.05035 0.05575 Eigenvalues --- 0.05646 0.05679 0.05721 0.05796 0.06313 Eigenvalues --- 0.06752 0.07320 0.07648 0.07988 0.08089 Eigenvalues --- 0.11338 0.12597 0.14249 0.14384 0.15177 Eigenvalues --- 0.15669 0.15779 0.15952 0.16012 0.16027 Eigenvalues --- 0.16074 0.16170 0.16219 0.16328 0.16665 Eigenvalues --- 0.16991 0.17569 0.19739 0.21755 0.28276 Eigenvalues --- 0.29847 0.30983 0.32815 0.33337 0.34329 Eigenvalues --- 0.34439 0.34471 0.34586 0.34646 0.34713 Eigenvalues --- 0.34768 0.34812 0.34913 0.34942 0.35208 Eigenvalues --- 0.35266 0.35393 0.41231 0.42211 0.43122 Eigenvalues --- 0.53750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.02430863D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05145 0.25614 0.47901 0.22286 -0.00947 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00000 0.00000 3.62372 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83591 0.00000 0.00000 0.00000 0.00000 1.83590 A9 2.38212 0.00000 0.00000 0.00000 0.00000 2.38212 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00000 0.00000 0.00000 2.91360 A42 3.31864 0.00000 0.00000 0.00000 0.00000 3.31864 D1 -3.06310 0.00000 0.00000 0.00000 0.00000 -3.06310 D2 1.13719 0.00000 0.00000 0.00000 0.00000 1.13719 D3 -0.97829 0.00000 0.00000 0.00000 0.00000 -0.97829 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 0.00000 0.00000 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09541 D15 0.99497 0.00000 0.00000 0.00000 0.00000 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08127 0.00000 0.00000 0.00000 0.00000 -1.08127 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01276 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10314 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10844 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D30 1.06044 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86493 0.00000 0.00000 0.00000 0.00000 -1.86493 D32 1.76664 0.00000 0.00000 0.00000 0.00000 1.76664 D33 0.34529 0.00000 0.00000 0.00000 0.00000 0.34529 D34 2.43280 0.00000 0.00000 0.00000 0.00000 2.43280 D35 -1.73739 0.00000 0.00000 0.00000 0.00000 -1.73739 D36 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D37 -1.09099 0.00000 0.00000 0.00000 0.00000 -1.09099 D38 1.02200 0.00000 0.00000 0.00000 0.00000 1.02200 D39 -2.63691 0.00000 0.00000 0.00000 0.00000 -2.63691 D40 -0.55151 0.00000 0.00000 0.00000 0.00000 -0.55151 D41 1.53502 0.00000 0.00000 0.00000 0.00000 1.53502 D42 1.05476 0.00000 0.00000 0.00000 0.00000 1.05476 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.438002D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5198 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5268 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5259 -DE/DX = 0.0 ! ! R5 R(2,3) 0.967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.9176 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4103 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4075 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0943 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0871 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0909 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0916 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0905 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0899 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0921 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,13) 105.7848 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.6955 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5867 -DE/DX = 0.0 ! ! A4 A(13,1,17) 110.6257 -DE/DX = 0.0 ! ! A5 A(13,1,21) 110.7668 -DE/DX = 0.0 ! ! A6 A(17,1,21) 110.2813 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0926 -DE/DX = 0.0 ! ! A8 A(3,4,5) 105.1896 -DE/DX = 0.0 ! ! A9 A(3,4,9) 136.4854 -DE/DX = 0.0 ! ! A10 A(5,4,9) 112.6763 -DE/DX = 0.0 ! ! A11 A(4,5,6) 107.3127 -DE/DX = 0.0 ! ! A12 A(4,5,7) 110.728 -DE/DX = 0.0 ! ! A13 A(4,5,8) 110.8039 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.6207 -DE/DX = 0.0 ! ! A15 A(6,5,8) 109.3566 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.9925 -DE/DX = 0.0 ! ! A17 A(4,9,10) 110.774 -DE/DX = 0.0 ! ! A18 A(4,9,11) 107.6583 -DE/DX = 0.0 ! ! A19 A(4,9,12) 110.8864 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.3247 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.8453 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.3239 -DE/DX = 0.0 ! ! A23 A(1,13,14) 109.9515 -DE/DX = 0.0 ! ! A24 A(1,13,15) 110.7572 -DE/DX = 0.0 ! ! A25 A(1,13,16) 109.9302 -DE/DX = 0.0 ! ! A26 A(14,13,15) 108.9162 -DE/DX = 0.0 ! ! A27 A(14,13,16) 108.3936 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.843 -DE/DX = 0.0 ! ! A29 A(1,17,18) 111.0883 -DE/DX = 0.0 ! ! A30 A(1,17,19) 110.1001 -DE/DX = 0.0 ! ! A31 A(1,17,20) 109.8269 -DE/DX = 0.0 ! ! A32 A(18,17,19) 108.3108 -DE/DX = 0.0 ! ! A33 A(18,17,20) 108.6717 -DE/DX = 0.0 ! ! A34 A(19,17,20) 108.7885 -DE/DX = 0.0 ! ! A35 A(1,21,22) 109.9514 -DE/DX = 0.0 ! ! A36 A(1,21,23) 110.0043 -DE/DX = 0.0 ! ! A37 A(1,21,24) 111.1054 -DE/DX = 0.0 ! ! A38 A(22,21,23) 108.6473 -DE/DX = 0.0 ! ! A39 A(22,21,24) 108.8216 -DE/DX = 0.0 ! ! A40 A(23,21,24) 108.2526 -DE/DX = 0.0 ! ! A41 L(2,3,4,17,-1) 166.937 -DE/DX = 0.0 ! ! A42 L(2,3,4,17,-2) 190.144 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.503 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) 65.1563 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -56.0521 -DE/DX = 0.0 ! ! D4 D(2,1,13,14) 59.8522 -DE/DX = 0.0 ! ! D5 D(2,1,13,15) -179.7228 -DE/DX = 0.0 ! ! D6 D(2,1,13,16) -59.4031 -DE/DX = 0.0 ! ! D7 D(17,1,13,14) 178.5776 -DE/DX = 0.0 ! ! D8 D(17,1,13,15) -60.9974 -DE/DX = 0.0 ! ! D9 D(17,1,13,16) 59.3224 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) -58.8183 -DE/DX = 0.0 ! ! D11 D(21,1,13,15) 61.6067 -DE/DX = 0.0 ! ! D12 D(21,1,13,16) -178.0735 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 177.2584 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -62.7624 -DE/DX = 0.0 ! ! D15 D(2,1,17,20) 57.0076 -DE/DX = 0.0 ! ! D16 D(13,1,17,18) 60.9343 -DE/DX = 0.0 ! ! D17 D(13,1,17,19) -179.0866 -DE/DX = 0.0 ! ! D18 D(13,1,17,20) -59.3166 -DE/DX = 0.0 ! ! D19 D(21,1,17,18) -61.9525 -DE/DX = 0.0 ! ! D20 D(21,1,17,19) 58.0267 -DE/DX = 0.0 ! ! D21 D(21,1,17,20) 177.7967 -DE/DX = 0.0 ! ! D22 D(2,1,21,22) -57.8554 -DE/DX = 0.0 ! ! D23 D(2,1,21,23) 61.7585 -DE/DX = 0.0 ! ! D24 D(2,1,21,24) -178.3869 -DE/DX = 0.0 ! ! D25 D(13,1,21,22) 58.4863 -DE/DX = 0.0 ! ! D26 D(13,1,21,23) 178.1002 -DE/DX = 0.0 ! ! D27 D(13,1,21,24) -62.0452 -DE/DX = 0.0 ! ! D28 D(17,1,21,22) -178.7095 -DE/DX = 0.0 ! ! D29 D(17,1,21,23) -59.0957 -DE/DX = 0.0 ! ! D30 D(17,1,21,24) 60.7589 -DE/DX = 0.0 ! ! D31 D(1,2,4,5) -106.8525 -DE/DX = 0.0 ! ! D32 D(1,2,4,9) 101.2213 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 19.7837 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 139.3894 -DE/DX = 0.0 ! ! D35 D(3,4,5,8) -99.5451 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) 177.8852 -DE/DX = 0.0 ! ! D37 D(9,4,5,7) -62.5091 -DE/DX = 0.0 ! ! D38 D(9,4,5,8) 58.5564 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -151.0839 -DE/DX = 0.0 ! ! D40 D(3,4,9,11) -31.599 -DE/DX = 0.0 ! ! D41 D(3,4,9,12) 87.9502 -DE/DX = 0.0 ! ! D42 D(5,4,9,10) 60.433 -DE/DX = 0.0 ! ! D43 D(5,4,9,11) 179.9179 -DE/DX = 0.0 ! ! D44 D(5,4,9,12) -60.5329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001591 -0.036498 2 8 0 -0.704000 -0.011824 -1.174519 3 1 0 0.188049 -0.237775 -0.877479 4 8 0 1.929258 -0.186659 -0.075778 5 6 0 2.401811 1.122722 -0.301768 6 1 0 1.536753 1.746668 -0.515692 7 1 0 2.921053 1.505084 0.582385 8 1 0 3.086374 1.146968 -1.155028 9 6 0 2.968579 -1.104304 0.166973 10 1 0 3.540642 -0.816968 1.054591 11 1 0 2.516215 -2.079185 0.330556 12 1 0 3.648174 -1.159470 -0.688993 13 6 0 -2.959630 0.245144 -0.574079 14 1 0 -3.236600 -0.548025 -1.268007 15 1 0 -3.686015 0.273561 0.238322 16 1 0 -2.990704 1.195039 -1.107420 17 6 0 -1.142021 1.120247 0.911273 18 1 0 -1.813267 1.179600 1.769134 19 1 0 -0.129777 0.942910 1.279472 20 1 0 -1.162192 2.075350 0.385481 21 6 0 -1.482653 -1.350003 0.673550 22 1 0 -1.759761 -2.148791 -0.014153 23 1 0 -0.464401 -1.529480 1.025092 24 1 0 -2.151501 -1.379214 1.534679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953863 0.966974 0.000000 4 O 3.494062 2.858644 1.917588 0.000000 5 C 4.126480 3.419788 2.661416 1.410267 0.000000 6 H 3.588024 2.923580 2.426501 2.021221 1.087841 7 H 4.767602 4.304501 3.555006 2.068533 1.094321 8 H 4.914885 3.963599 3.224102 2.069362 1.094197 9 C 4.665028 4.059674 3.094042 1.407547 2.345333 10 H 5.279069 4.861499 3.912574 2.066781 2.626602 11 H 4.589556 4.112058 3.204761 2.022692 3.265750 12 H 5.374770 4.527057 3.585737 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933151 5.439609 14 H 2.151110 2.590427 3.460779 5.313952 5.959588 15 H 2.161607 3.312095 4.063847 5.642850 6.170445 16 H 2.150961 2.586510 3.494324 5.213386 5.452845 17 C 1.526836 2.413291 2.610162 3.480665 3.745694 18 H 2.172516 3.363786 3.608154 4.390542 4.696674 19 H 2.160665 2.695054 2.479408 2.711504 2.990249 20 H 2.156326 2.645719 2.961210 3.858303 3.752589 21 C 1.525882 2.410888 2.536530 3.681847 4.706875 22 H 2.156618 2.650983 2.862041 4.178830 5.301339 23 H 2.158947 2.683091 2.390391 2.957142 4.124306 24 H 2.171796 3.362257 3.548927 4.546247 5.510433 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613387 0.000000 10 H 3.612975 2.449243 2.990957 1.094387 0.000000 11 H 4.038890 3.615839 3.597236 1.087099 1.779570 12 H 3.596355 3.040552 2.419187 1.094336 1.780156 13 C 4.740827 6.124319 6.140436 6.124853 6.784849 14 H 5.349438 6.749511 6.547195 6.393189 7.169226 15 H 5.478675 6.729664 6.969183 6.796118 7.353919 16 H 4.599163 6.156333 6.077454 6.513379 7.168050 17 C 3.099107 4.094488 4.706341 4.732826 5.069583 18 H 4.094463 4.891635 5.705986 5.536171 5.758576 19 H 2.577976 3.179549 4.038819 3.876667 4.076728 20 H 2.864340 4.127573 4.613607 5.217395 5.561461 21 C 4.485585 5.249043 5.518566 4.486697 5.065847 22 H 5.127684 5.967971 5.970649 4.845715 5.568684 23 H 4.136638 4.567916 4.952202 3.564055 4.068035 24 H 5.251512 5.912431 6.407141 5.306733 5.739956 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017121 6.756420 0.000000 14 H 6.163987 6.936082 1.089663 0.000000 15 H 6.634122 7.530194 1.090155 1.773697 0.000000 16 H 6.566161 7.056450 1.089825 1.767632 1.773020 17 C 4.894516 5.541113 2.505150 3.452485 2.764353 18 H 5.606568 6.429695 2.770921 3.772902 2.582921 19 H 4.127320 4.750554 3.454069 4.285427 3.765482 20 H 5.549221 5.895606 2.738830 3.730856 3.104478 21 C 4.079251 5.312081 2.506498 2.736630 2.771315 22 H 4.290412 5.538946 2.735713 2.513097 3.105155 23 H 3.109441 4.470824 3.454390 3.729162 3.774754 24 H 4.871083 6.215242 2.781811 3.118231 2.601335 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108240 1.090879 0.000000 19 H 3.734398 1.091630 1.769161 0.000000 20 H 2.519356 1.090452 1.772219 1.774126 0.000000 21 C 3.453014 2.504930 2.776419 2.730359 3.452350 22 H 3.727151 3.453205 3.776396 3.726785 4.284876 23 H 4.284019 2.737367 3.116433 2.507866 3.727038 24 H 3.783084 2.766765 2.591699 3.089459 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772437 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547651 -0.035123 -0.003678 2 8 0 -0.695084 0.189052 -1.121827 3 1 0 0.204784 -0.057042 -0.867435 4 8 0 1.945404 -0.093744 -0.063669 5 6 0 2.373393 1.249916 -0.047599 6 1 0 1.487433 1.873094 -0.148206 7 1 0 2.881890 1.483213 0.892902 8 1 0 3.054534 1.450804 -0.880041 9 6 0 3.015408 -1.005025 0.012802 10 1 0 3.579877 -0.864001 0.939716 11 1 0 2.596267 -2.007931 -0.004109 12 1 0 3.694228 -0.881873 -0.836674 13 6 0 -2.956458 0.257971 -0.492652 14 1 0 -3.208609 -0.405454 -1.319485 15 1 0 -3.681263 0.114843 0.308979 16 1 0 -3.020616 1.287063 -0.845598 17 6 0 -1.165201 0.910163 1.132716 18 1 0 -1.835811 0.791063 1.984840 19 1 0 -0.146642 0.702995 1.466298 20 1 0 -1.218616 1.943374 0.788173 21 6 0 -1.423803 -1.486357 0.451181 22 1 0 -1.675888 -2.156435 -0.370545 23 1 0 -0.399212 -1.692419 0.768016 24 1 0 -2.089052 -1.693024 1.290519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362950 0.8791461 0.8179680 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.64925 -19.59270 -10.59136 -10.58835 -10.57911 Alpha occ. eigenvalues -- -10.51285 -10.51258 -10.50895 -1.18111 -1.12237 Alpha occ. eigenvalues -- -0.87820 -0.83436 -0.77376 -0.77322 -0.74464 Alpha occ. eigenvalues -- -0.63823 -0.57284 -0.56999 -0.56446 -0.54723 Alpha occ. eigenvalues -- -0.51312 -0.51041 -0.47587 -0.47061 -0.45982 Alpha occ. eigenvalues -- -0.44993 -0.43525 -0.41904 -0.41379 -0.40879 Alpha occ. eigenvalues -- -0.40122 -0.36323 -0.35368 -0.32636 Alpha virt. eigenvalues -- -0.00931 0.00388 0.00564 0.00995 0.02073 Alpha virt. eigenvalues -- 0.02224 0.02297 0.02987 0.03122 0.04247 Alpha virt. eigenvalues -- 0.04524 0.04573 0.04752 0.05073 0.06397 Alpha virt. eigenvalues -- 0.07105 0.07542 0.07975 0.08458 0.08678 Alpha virt. eigenvalues -- 0.09071 0.09353 0.09691 0.10007 0.10165 Alpha virt. eigenvalues -- 0.10425 0.10583 0.10781 0.11556 0.12057 Alpha virt. eigenvalues -- 0.12176 0.12415 0.12567 0.13118 0.13460 Alpha virt. eigenvalues -- 0.13591 0.14628 0.14749 0.15233 0.15676 Alpha virt. eigenvalues -- 0.16228 0.16537 0.17341 0.17520 0.17965 Alpha virt. eigenvalues -- 0.18309 0.20111 0.20280 0.20438 0.20863 Alpha virt. eigenvalues -- 0.21692 0.22359 0.22879 0.23767 0.24155 Alpha virt. eigenvalues -- 0.24257 0.24650 0.25049 0.25577 0.25699 Alpha virt. eigenvalues -- 0.26043 0.26869 0.27591 0.27959 0.28136 Alpha virt. eigenvalues -- 0.28610 0.28930 0.29222 0.29373 0.29798 Alpha virt. eigenvalues -- 0.29943 0.30149 0.30755 0.30962 0.31109 Alpha virt. eigenvalues -- 0.31778 0.31959 0.32430 0.32683 0.33242 Alpha virt. eigenvalues -- 0.33582 0.33930 0.34043 0.34445 0.34562 Alpha virt. eigenvalues -- 0.34694 0.35210 0.35888 0.36264 0.36343 Alpha virt. eigenvalues -- 0.36808 0.36885 0.37449 0.37567 0.38144 Alpha virt. eigenvalues -- 0.38788 0.38817 0.39041 0.39468 0.39941 Alpha virt. eigenvalues -- 0.40169 0.40903 0.41143 0.41504 0.41979 Alpha virt. eigenvalues -- 0.42307 0.42732 0.43287 0.43506 0.43916 Alpha virt. eigenvalues -- 0.44734 0.44767 0.45406 0.45701 0.46313 Alpha virt. eigenvalues -- 0.46768 0.47459 0.48289 0.48489 0.48782 Alpha virt. eigenvalues -- 0.49364 0.49783 0.50200 0.50943 0.51072 Alpha virt. eigenvalues -- 0.51379 0.51994 0.52663 0.53238 0.53779 Alpha virt. eigenvalues -- 0.54427 0.55216 0.55632 0.56060 0.56391 Alpha virt. eigenvalues -- 0.57378 0.57606 0.58332 0.58670 0.59166 Alpha virt. eigenvalues -- 0.59875 0.60598 0.61807 0.62450 0.63607 Alpha virt. eigenvalues -- 0.63754 0.64097 0.65706 0.66515 0.66900 Alpha virt. eigenvalues -- 0.67049 0.68069 0.68486 0.69127 0.69477 Alpha virt. eigenvalues -- 0.69656 0.69946 0.70910 0.71218 0.71896 Alpha virt. eigenvalues -- 0.72027 0.72767 0.73797 0.74271 0.74512 Alpha virt. eigenvalues -- 0.74977 0.75411 0.76334 0.76847 0.76914 Alpha virt. eigenvalues -- 0.77867 0.78136 0.78789 0.79625 0.79800 Alpha virt. eigenvalues -- 0.80302 0.80723 0.81166 0.81839 0.82806 Alpha virt. eigenvalues -- 0.82814 0.83347 0.83711 0.84350 0.85035 Alpha virt. eigenvalues -- 0.85060 0.85989 0.86883 0.87031 0.87745 Alpha virt. eigenvalues -- 0.88222 0.88937 0.89497 0.89967 0.90090 Alpha virt. eigenvalues -- 0.90726 0.91371 0.92069 0.92724 0.93180 Alpha virt. eigenvalues -- 0.93675 0.93935 0.94585 0.95366 0.95538 Alpha virt. eigenvalues -- 0.95996 0.96993 0.97695 0.98033 0.98893 Alpha virt. eigenvalues -- 0.99092 0.99918 1.00305 1.01006 1.01484 Alpha virt. eigenvalues -- 1.02045 1.02219 1.03479 1.03543 1.04518 Alpha virt. eigenvalues -- 1.04729 1.06074 1.06596 1.06962 1.07992 Alpha virt. eigenvalues -- 1.08535 1.08984 1.09711 1.10359 1.10758 Alpha virt. eigenvalues -- 1.11308 1.11678 1.12605 1.12805 1.13321 Alpha virt. eigenvalues -- 1.13842 1.14448 1.15357 1.16017 1.16360 Alpha virt. eigenvalues -- 1.16778 1.17415 1.17571 1.18226 1.19693 Alpha virt. eigenvalues -- 1.20263 1.21282 1.21798 1.22254 1.22958 Alpha virt. eigenvalues -- 1.24133 1.24960 1.25599 1.26157 1.26650 Alpha virt. eigenvalues -- 1.27540 1.28796 1.29452 1.30046 1.30341 Alpha virt. eigenvalues -- 1.31392 1.32033 1.32796 1.33147 1.33539 Alpha virt. eigenvalues -- 1.34808 1.35478 1.35940 1.36693 1.36742 Alpha virt. eigenvalues -- 1.37975 1.38604 1.39205 1.39607 1.40401 Alpha virt. eigenvalues -- 1.40503 1.41498 1.42505 1.42903 1.43283 Alpha virt. eigenvalues -- 1.44287 1.44899 1.45478 1.45828 1.46599 Alpha virt. eigenvalues -- 1.46772 1.47680 1.48003 1.49072 1.49377 Alpha virt. eigenvalues -- 1.50467 1.51111 1.51747 1.52230 1.52822 Alpha virt. eigenvalues -- 1.53789 1.54237 1.55015 1.55441 1.56236 Alpha virt. eigenvalues -- 1.56263 1.56931 1.57247 1.57733 1.58538 Alpha virt. eigenvalues -- 1.59136 1.59522 1.60098 1.60367 1.61067 Alpha virt. eigenvalues -- 1.61250 1.61583 1.62459 1.63173 1.63605 Alpha virt. eigenvalues -- 1.64307 1.64605 1.65367 1.66136 1.66549 Alpha virt. eigenvalues -- 1.67805 1.69925 1.70470 1.70649 1.71675 Alpha virt. eigenvalues -- 1.72108 1.72371 1.73304 1.74326 1.74883 Alpha virt. eigenvalues -- 1.75206 1.75732 1.76080 1.77902 1.78112 Alpha virt. eigenvalues -- 1.78924 1.80553 1.81252 1.81764 1.82627 Alpha virt. eigenvalues -- 1.83448 1.84406 1.85638 1.87500 1.88207 Alpha virt. eigenvalues -- 1.88770 1.88934 1.90457 1.90926 1.91956 Alpha virt. eigenvalues -- 1.93067 1.93369 1.95285 1.96095 1.97073 Alpha virt. eigenvalues -- 1.97337 1.98211 1.98327 2.00287 2.00728 Alpha virt. eigenvalues -- 2.01192 2.01975 2.02342 2.03280 2.03829 Alpha virt. eigenvalues -- 2.04488 2.05564 2.06979 2.07104 2.08876 Alpha virt. eigenvalues -- 2.10438 2.10733 2.11504 2.11729 2.12462 Alpha virt. eigenvalues -- 2.13087 2.13669 2.15189 2.17302 2.17744 Alpha virt. eigenvalues -- 2.18333 2.19270 2.20889 2.21813 2.21950 Alpha virt. eigenvalues -- 2.24092 2.25419 2.26791 2.28291 2.30015 Alpha virt. eigenvalues -- 2.30667 2.31538 2.34203 2.35471 2.35726 Alpha virt. eigenvalues -- 2.38286 2.39426 2.41722 2.45235 2.47914 Alpha virt. eigenvalues -- 2.50709 2.51513 2.53255 2.54289 2.54693 Alpha virt. eigenvalues -- 2.58276 2.59445 2.62681 2.64096 2.66820 Alpha virt. eigenvalues -- 2.67651 2.70011 2.71731 2.76355 2.78037 Alpha virt. eigenvalues -- 2.78701 2.81376 2.83014 2.83585 2.86424 Alpha virt. eigenvalues -- 2.88503 2.89445 2.93538 2.95811 2.97735 Alpha virt. eigenvalues -- 2.99044 3.00345 3.03317 3.03881 3.05788 Alpha virt. eigenvalues -- 3.07558 3.10545 3.11691 3.14197 3.15200 Alpha virt. eigenvalues -- 3.18080 3.19130 3.19617 3.21236 3.22959 Alpha virt. eigenvalues -- 3.23501 3.24368 3.24648 3.26483 3.27458 Alpha virt. eigenvalues -- 3.30563 3.32852 3.33616 3.34162 3.35640 Alpha virt. eigenvalues -- 3.36430 3.38103 3.38569 3.40164 3.41670 Alpha virt. eigenvalues -- 3.42413 3.42826 3.44097 3.45295 3.45799 Alpha virt. eigenvalues -- 3.47043 3.47745 3.48175 3.49303 3.50421 Alpha virt. eigenvalues -- 3.51088 3.51252 3.52156 3.53145 3.54098 Alpha virt. eigenvalues -- 3.54680 3.55428 3.56198 3.56598 3.57190 Alpha virt. eigenvalues -- 3.58470 3.59255 3.59976 3.60619 3.62214 Alpha virt. eigenvalues -- 3.63825 3.64259 3.64843 3.65744 3.67211 Alpha virt. eigenvalues -- 3.67657 3.67907 3.68126 3.69337 3.69927 Alpha virt. eigenvalues -- 3.70302 3.72014 3.72586 3.73930 3.75761 Alpha virt. eigenvalues -- 3.75996 3.77038 3.79914 3.79952 3.80473 Alpha virt. eigenvalues -- 3.83025 3.83326 3.84336 3.84635 3.84996 Alpha virt. eigenvalues -- 3.86679 3.87124 3.88403 3.88546 3.89154 Alpha virt. eigenvalues -- 3.90982 3.91679 3.92337 3.93544 3.93892 Alpha virt. eigenvalues -- 3.95245 3.95430 3.96498 3.97852 3.98880 Alpha virt. eigenvalues -- 3.99644 4.00805 4.02366 4.03710 4.04159 Alpha virt. eigenvalues -- 4.04654 4.06466 4.06905 4.10077 4.10400 Alpha virt. eigenvalues -- 4.10470 4.12645 4.15132 4.17357 4.17794 Alpha virt. eigenvalues -- 4.21153 4.21807 4.23135 4.23936 4.25551 Alpha virt. eigenvalues -- 4.26605 4.27306 4.28865 4.29972 4.30232 Alpha virt. eigenvalues -- 4.31898 4.32609 4.32925 4.34810 4.35536 Alpha virt. eigenvalues -- 4.36458 4.38358 4.41761 4.42771 4.44060 Alpha virt. eigenvalues -- 4.45117 4.45777 4.46338 4.46942 4.47994 Alpha virt. eigenvalues -- 4.50542 4.51695 4.53194 4.54446 4.55144 Alpha virt. eigenvalues -- 4.55742 4.56074 4.57137 4.57641 4.58684 Alpha virt. eigenvalues -- 4.58952 4.60768 4.62312 4.63820 4.66205 Alpha virt. eigenvalues -- 4.66723 4.67917 4.68927 4.69436 4.70392 Alpha virt. eigenvalues -- 4.71444 4.73497 4.73910 4.75054 4.77534 Alpha virt. eigenvalues -- 4.79043 4.80279 4.82606 4.83464 4.84606 Alpha virt. eigenvalues -- 4.85903 4.87730 4.89935 4.91126 4.93146 Alpha virt. eigenvalues -- 4.93911 4.94966 4.95544 4.96360 4.98373 Alpha virt. eigenvalues -- 4.98677 4.99455 5.01659 5.02752 5.03090 Alpha virt. eigenvalues -- 5.04170 5.05231 5.06600 5.08733 5.10448 Alpha virt. eigenvalues -- 5.11072 5.13092 5.15488 5.16986 5.19402 Alpha virt. eigenvalues -- 5.20752 5.21579 5.22883 5.23383 5.25110 Alpha virt. eigenvalues -- 5.26396 5.28079 5.29757 5.30620 5.31966 Alpha virt. eigenvalues -- 5.33305 5.36168 5.36691 5.38177 5.39671 Alpha virt. eigenvalues -- 5.42188 5.44332 5.46436 5.48820 5.49556 Alpha virt. eigenvalues -- 5.50541 5.50940 5.54467 5.59887 5.65620 Alpha virt. eigenvalues -- 5.65913 5.67507 5.67819 5.69759 5.70711 Alpha virt. eigenvalues -- 5.71663 5.73756 5.75910 5.76987 5.81171 Alpha virt. eigenvalues -- 5.83457 5.84741 5.90476 5.91703 5.94025 Alpha virt. eigenvalues -- 5.96264 5.98174 6.01207 6.17474 6.25737 Alpha virt. eigenvalues -- 6.26527 6.31707 6.36751 6.39572 6.42918 Alpha virt. eigenvalues -- 6.43689 6.47129 6.48126 6.53249 6.56778 Alpha virt. eigenvalues -- 6.64989 6.65763 6.68191 6.71358 6.74723 Alpha virt. eigenvalues -- 6.78509 6.86621 6.94290 6.96568 7.01141 Alpha virt. eigenvalues -- 7.11887 7.16540 7.19798 7.22812 7.28902 Alpha virt. eigenvalues -- 7.31304 7.36133 7.42118 7.47429 7.62650 Alpha virt. eigenvalues -- 7.75072 7.89099 7.90493 8.26716 15.25098 Alpha virt. eigenvalues -- 17.00350 17.29348 17.43018 17.64202 17.77168 Alpha virt. eigenvalues -- 18.18784 19.22919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367949 -0.479304 0.078423 -0.024584 -0.011703 0.005489 2 O -0.479304 9.657363 -0.211257 -0.060451 -0.006125 0.006558 3 H 0.078423 -0.211257 0.790081 -0.063746 -0.027464 -0.005190 4 O -0.024584 -0.060451 -0.063746 8.105802 0.176266 -0.017917 5 C -0.011703 -0.006125 -0.027464 0.176266 5.887337 0.212450 6 H 0.005489 0.006558 -0.005190 -0.017917 0.212450 0.253886 7 H -0.002337 0.001604 -0.001008 -0.027778 0.403388 -0.005444 8 H -0.002296 -0.002808 -0.005038 -0.020516 0.464973 -0.021722 9 C 0.008599 0.003693 -0.009658 0.069411 0.012555 -0.001103 10 H -0.001250 0.002061 -0.000957 -0.028729 -0.003516 0.000003 11 H 0.000810 0.001929 0.005809 -0.033850 -0.001110 -0.000207 12 H -0.001348 -0.000720 -0.002798 -0.044247 -0.012612 -0.004782 13 C -0.440983 -0.049332 -0.024062 0.003442 0.003130 0.002725 14 H -0.090607 0.020068 -0.007587 0.000273 0.000398 0.000242 15 H -0.090734 0.002902 0.001322 0.001050 0.000058 0.000153 16 H -0.074382 0.003014 -0.005515 0.000936 0.000223 0.000456 17 C 0.069002 0.069427 0.001238 -0.026349 -0.007710 0.012152 18 H -0.066971 0.020637 -0.012675 -0.003026 0.000937 0.002589 19 H -0.004792 -0.017147 0.006392 0.006382 0.008245 -0.011279 20 H -0.023511 0.017712 0.020343 -0.018863 -0.010413 0.001216 21 C 0.004100 0.096920 -0.010992 -0.018774 -0.000069 -0.000116 22 H -0.038593 0.015064 0.014251 -0.006619 -0.001038 -0.000552 23 H -0.034588 0.006650 -0.029664 0.011334 0.002786 0.003970 24 H -0.038161 0.009395 -0.000674 0.000462 0.000159 -0.000189 7 8 9 10 11 12 1 C -0.002337 -0.002296 0.008599 -0.001250 0.000810 -0.001348 2 O 0.001604 -0.002808 0.003693 0.002061 0.001929 -0.000720 3 H -0.001008 -0.005038 -0.009658 -0.000957 0.005809 -0.002798 4 O -0.027778 -0.020516 0.069411 -0.028729 -0.033850 -0.044247 5 C 0.403388 0.464973 0.012555 -0.003516 -0.001110 -0.012612 6 H -0.005444 -0.021722 -0.001103 0.000003 -0.000207 -0.004782 7 H 0.300044 0.025428 -0.005823 -0.003217 0.000963 -0.000126 8 H 0.025428 0.367430 0.009830 -0.003131 0.000814 -0.000786 9 C -0.005823 0.009830 5.682046 0.400868 0.373928 0.414043 10 H -0.003217 -0.003131 0.400868 0.328711 0.009758 0.009641 11 H 0.000963 0.000814 0.373928 0.009758 0.278037 0.007905 12 H -0.000126 -0.000786 0.414043 0.009641 0.007905 0.379018 13 C 0.000121 0.000353 0.000929 0.000105 -0.000058 -0.000217 14 H -0.000006 0.000062 0.000032 0.000035 -0.000032 -0.000056 15 H -0.000014 -0.000035 0.000133 0.000010 0.000096 -0.000029 16 H 0.000005 0.000092 0.000126 -0.000011 -0.000088 0.000027 17 C -0.001406 -0.001122 -0.004014 0.000377 0.000508 -0.000681 18 H 0.000005 0.000130 -0.000028 -0.000105 -0.000188 0.000055 19 H -0.003722 0.005366 0.004869 -0.000353 0.000926 0.000230 20 H 0.000709 -0.002419 -0.001245 0.000183 0.000183 -0.000283 21 C 0.000188 0.000392 -0.006310 -0.000011 0.000580 0.000388 22 H 0.000011 -0.000055 -0.000425 -0.000270 0.000768 0.000133 23 H -0.000476 -0.000415 -0.003930 0.000352 -0.002613 -0.001184 24 H 0.000002 0.000042 -0.000489 -0.000022 -0.000069 0.000047 13 14 15 16 17 18 1 C -0.440983 -0.090607 -0.090734 -0.074382 0.069002 -0.066971 2 O -0.049332 0.020068 0.002902 0.003014 0.069427 0.020637 3 H -0.024062 -0.007587 0.001322 -0.005515 0.001238 -0.012675 4 O 0.003442 0.000273 0.001050 0.000936 -0.026349 -0.003026 5 C 0.003130 0.000398 0.000058 0.000223 -0.007710 0.000937 6 H 0.002725 0.000242 0.000153 0.000456 0.012152 0.002589 7 H 0.000121 -0.000006 -0.000014 0.000005 -0.001406 0.000005 8 H 0.000353 0.000062 -0.000035 0.000092 -0.001122 0.000130 9 C 0.000929 0.000032 0.000133 0.000126 -0.004014 -0.000028 10 H 0.000105 0.000035 0.000010 -0.000011 0.000377 -0.000105 11 H -0.000058 -0.000032 0.000096 -0.000088 0.000508 -0.000188 12 H -0.000217 -0.000056 -0.000029 0.000027 -0.000681 0.000055 13 C 6.599725 0.472601 0.500183 0.459456 -0.045846 -0.001044 14 H 0.472601 0.385721 0.010844 -0.001783 0.006748 0.001598 15 H 0.500183 0.010844 0.399832 0.016563 -0.011929 0.003553 16 H 0.459456 -0.001783 0.016563 0.371048 -0.021616 0.000433 17 C -0.045846 0.006748 -0.011929 -0.021616 5.961172 0.429735 18 H -0.001044 0.001598 0.003553 0.000433 0.429735 0.489386 19 H 0.031617 0.003510 0.003002 0.000189 0.258454 -0.061465 20 H -0.113997 -0.007055 -0.010977 -0.017322 0.469287 -0.041269 21 C -0.072503 -0.030764 -0.012697 0.012357 0.027016 -0.017453 22 H -0.061045 -0.013442 -0.005935 -0.002589 0.014463 -0.003985 23 H 0.051508 0.004690 0.002631 0.004043 -0.031319 0.008842 24 H -0.052829 -0.008320 -0.003314 -0.000933 -0.002545 -0.004661 19 20 21 22 23 24 1 C -0.004792 -0.023511 0.004100 -0.038593 -0.034588 -0.038161 2 O -0.017147 0.017712 0.096920 0.015064 0.006650 0.009395 3 H 0.006392 0.020343 -0.010992 0.014251 -0.029664 -0.000674 4 O 0.006382 -0.018863 -0.018774 -0.006619 0.011334 0.000462 5 C 0.008245 -0.010413 -0.000069 -0.001038 0.002786 0.000159 6 H -0.011279 0.001216 -0.000116 -0.000552 0.003970 -0.000189 7 H -0.003722 0.000709 0.000188 0.000011 -0.000476 0.000002 8 H 0.005366 -0.002419 0.000392 -0.000055 -0.000415 0.000042 9 C 0.004869 -0.001245 -0.006310 -0.000425 -0.003930 -0.000489 10 H -0.000353 0.000183 -0.000011 -0.000270 0.000352 -0.000022 11 H 0.000926 0.000183 0.000580 0.000768 -0.002613 -0.000069 12 H 0.000230 -0.000283 0.000388 0.000133 -0.001184 0.000047 13 C 0.031617 -0.113997 -0.072503 -0.061045 0.051508 -0.052829 14 H 0.003510 -0.007055 -0.030764 -0.013442 0.004690 -0.008320 15 H 0.003002 -0.010977 -0.012697 -0.005935 0.002631 -0.003314 16 H 0.000189 -0.017322 0.012357 -0.002589 0.004043 -0.000933 17 C 0.258454 0.469287 0.027016 0.014463 -0.031319 -0.002545 18 H -0.061465 -0.041269 -0.017453 -0.003985 0.008842 -0.004661 19 H 0.490957 -0.054197 -0.044028 -0.002121 -0.017437 -0.002158 20 H -0.054197 0.536047 0.032055 0.007684 -0.008344 0.005330 21 C -0.044028 0.032055 6.050587 0.463965 0.251762 0.512208 22 H -0.002121 0.007684 0.463965 0.388991 -0.042170 0.038611 23 H -0.017437 -0.008344 0.251762 -0.042170 0.415405 -0.031114 24 H -0.002158 0.005330 0.512208 0.038611 -0.031114 0.398932 Mulliken charges: 1 1 C 1.891773 2 O -1.107852 3 H 0.500425 4 O 0.020091 5 C -1.091144 6 H 0.566612 7 H 0.318893 8 H 0.185430 9 C -0.948035 10 H 0.289466 11 H 0.355200 12 H 0.258384 13 C -1.263977 14 H 0.252829 15 H 0.193330 16 H 0.255270 17 C -1.165039 18 H 0.254970 19 H 0.398562 20 H 0.219146 21 C -1.238803 22 H 0.234896 23 H 0.439280 24 H 0.180291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.891773 2 O -0.607426 4 O 0.020091 5 C -0.020208 9 C -0.044984 13 C -0.562547 17 C -0.292362 21 C -0.384337 Electronic spatial extent (au): = 1574.6287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5517 Y= -0.2170 Z= 1.5631 Tot= 3.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4887 YY= -51.6806 ZZ= -56.8447 XY= 0.2816 XZ= -1.9318 YZ= 0.5338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8493 YY= -0.3426 ZZ= -5.5067 XY= 0.2816 XZ= -1.9318 YZ= 0.5338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4317 YYY= 1.4174 ZZZ= -0.2252 XYY= 9.0901 XXY= -2.1459 XXZ= -0.4279 XZZ= 6.2990 YZZ= -1.3876 YYZ= -3.0633 XYZ= -0.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1494.9449 YYYY= -371.4574 ZZZZ= -235.8738 XXXY= -6.6466 XXXZ= -6.2844 YYYX= -6.8457 YYYZ= -0.1557 ZZZX= -3.5377 ZZZY= -0.2084 XXYY= -308.6622 XXZZ= -284.2048 YYZZ= -103.2840 XXYZ= -0.9342 YYXZ= 3.3758 ZZXY= 3.7209 N-N= 4.230625666335D+02 E-N=-1.752473065034D+03 KE= 3.865532684372D+02 1\1\GINC-NODE120\FOpt\RM062X\Aug-CC-pVTZ\C6H16O2\ROOT\15-Jan-2016\0\\# opt=verytight freq aug-cc-pvtz geom=connectivity int=ultrafine m062x output=wfn\\Title Card Required\\0,1\C,-1.559677908,-0.0015909351,-0.0 36497568\O,-0.7040003915,-0.0118237131,-1.1745188782\H,0.1880490884,-0 .2377750987,-0.8774789166\O,1.9292580363,-0.1866586725,-0.0757783777\C ,2.4018109272,1.1227215039,-0.301767892\H,1.5367526403,1.7466679386,-0 .5156920757\H,2.9210525719,1.5050835583,0.582385157\H,3.0863739104,1.1 469681723,-1.1550284963\C,2.9685787279,-1.1043042967,0.1669730684\H,3. 5406417229,-0.8169679665,1.054590825\H,2.5162147625,-2.0791849048,0.33 05557947\H,3.6481736747,-1.1594702501,-0.6889933085\C,-2.9596296819,0. 2451439344,-0.5740793147\H,-3.2366001623,-0.548024756,-1.2680071146\H, -3.6860151826,0.2735609269,0.2383215037\H,-2.9907039718,1.195038674,-1 .1074201637\C,-1.1420212411,1.1202466876,0.9112734757\H,-1.8132671274, 1.1796004152,1.7691335951\H,-0.1297768299,0.9429095398,1.2794717023\H, -1.1621918623,2.0753496375,0.3854806301\C,-1.4826526465,-1.3500028595, 0.6735497758\H,-1.7597611167,-2.1487911541,-0.01415273\H,-0.4644006198 ,-1.5294802759,1.0250920599\H,-2.1515013204,-1.3792141006,1.5346792484 \\Version=EM64L-G09RevD.01\State=1-A\HF=-388.6792071\RMSD=4.233e-09\RM SF=3.367e-07\Dipole=1.0026361,-0.0062645,0.6228828\Quadrupole=4.347673 7,-0.2304005,-4.1172732,-0.2061118,-1.4379493,-0.2640546\PG=C01 [X(C6H 16O2)]\\@ Writing a WFN file to "6-31Gdp.wfn" It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 9 days 1 hours 10 minutes 28.9 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 15 21:20:14 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "aug-cc-pVTZ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.559677908,-0.0015909351,-0.036497568 O,0,-0.7040003915,-0.0118237131,-1.1745188782 H,0,0.1880490884,-0.2377750987,-0.8774789166 O,0,1.9292580363,-0.1866586725,-0.0757783777 C,0,2.4018109272,1.1227215039,-0.301767892 H,0,1.5367526403,1.7466679386,-0.5156920757 H,0,2.9210525719,1.5050835583,0.582385157 H,0,3.0863739104,1.1469681723,-1.1550284963 C,0,2.9685787279,-1.1043042967,0.1669730684 H,0,3.5406417229,-0.8169679665,1.054590825 H,0,2.5162147625,-2.0791849048,0.3305557947 H,0,3.6481736747,-1.1594702501,-0.6889933085 C,0,-2.9596296819,0.2451439344,-0.5740793147 H,0,-3.2366001623,-0.548024756,-1.2680071146 H,0,-3.6860151826,0.2735609269,0.2383215037 H,0,-2.9907039718,1.195038674,-1.1074201637 C,0,-1.1420212411,1.1202466876,0.9112734757 H,0,-1.8132671274,1.1796004152,1.7691335951 H,0,-0.1297768299,0.9429095398,1.2794717023 H,0,-1.1621918623,2.0753496375,0.3854806301 C,0,-1.4826526465,-1.3500028595,0.6735497758 H,0,-1.7597611167,-2.1487911541,-0.01415273 H,0,-0.4644006198,-1.5294802759,1.0250920599 H,0,-2.1515013204,-1.3792141006,1.5346792484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5198 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5268 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5259 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.967 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.9176 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4103 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.4075 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0943 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0909 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0916 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0921 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0908 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 105.7848 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.6955 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.5867 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 110.6257 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 110.7668 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 110.2813 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0926 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 105.1896 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 136.4854 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 112.6763 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 107.3127 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 110.728 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 110.8039 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 109.6207 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 109.3566 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 108.9925 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 110.774 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 107.6583 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 110.8864 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 109.3247 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 108.8453 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 109.3239 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 109.9515 calculate D2E/DX2 analytically ! ! A24 A(1,13,15) 110.7572 calculate D2E/DX2 analytically ! ! A25 A(1,13,16) 109.9302 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 108.9162 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 108.3936 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.843 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 111.0883 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 110.1001 calculate D2E/DX2 analytically ! ! A31 A(1,17,20) 109.8269 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 108.3108 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 108.6717 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 108.7885 calculate D2E/DX2 analytically ! ! A35 A(1,21,22) 109.9514 calculate D2E/DX2 analytically ! ! A36 A(1,21,23) 110.0043 calculate D2E/DX2 analytically ! ! A37 A(1,21,24) 111.1054 calculate D2E/DX2 analytically ! ! A38 A(22,21,23) 108.6473 calculate D2E/DX2 analytically ! ! A39 A(22,21,24) 108.8216 calculate D2E/DX2 analytically ! ! A40 A(23,21,24) 108.2526 calculate D2E/DX2 analytically ! ! A41 L(2,3,4,17,-1) 166.937 calculate D2E/DX2 analytically ! ! A42 L(2,3,4,17,-2) 190.144 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -175.503 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) 65.1563 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -56.0521 calculate D2E/DX2 analytically ! ! D4 D(2,1,13,14) 59.8522 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,15) -179.7228 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,16) -59.4031 calculate D2E/DX2 analytically ! ! D7 D(17,1,13,14) 178.5776 calculate D2E/DX2 analytically ! ! D8 D(17,1,13,15) -60.9974 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,16) 59.3224 calculate D2E/DX2 analytically ! ! D10 D(21,1,13,14) -58.8183 calculate D2E/DX2 analytically ! ! D11 D(21,1,13,15) 61.6067 calculate D2E/DX2 analytically ! ! D12 D(21,1,13,16) -178.0735 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) 177.2584 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -62.7624 calculate D2E/DX2 analytically ! ! D15 D(2,1,17,20) 57.0076 calculate D2E/DX2 analytically ! ! D16 D(13,1,17,18) 60.9343 calculate D2E/DX2 analytically ! ! D17 D(13,1,17,19) -179.0866 calculate D2E/DX2 analytically ! ! D18 D(13,1,17,20) -59.3166 calculate D2E/DX2 analytically ! ! D19 D(21,1,17,18) -61.9525 calculate D2E/DX2 analytically ! ! D20 D(21,1,17,19) 58.0267 calculate D2E/DX2 analytically ! ! D21 D(21,1,17,20) 177.7967 calculate D2E/DX2 analytically ! ! D22 D(2,1,21,22) -57.8554 calculate D2E/DX2 analytically ! ! D23 D(2,1,21,23) 61.7585 calculate D2E/DX2 analytically ! ! D24 D(2,1,21,24) -178.3869 calculate D2E/DX2 analytically ! ! D25 D(13,1,21,22) 58.4863 calculate D2E/DX2 analytically ! ! D26 D(13,1,21,23) 178.1002 calculate D2E/DX2 analytically ! ! D27 D(13,1,21,24) -62.0452 calculate D2E/DX2 analytically ! ! D28 D(17,1,21,22) -178.7095 calculate D2E/DX2 analytically ! ! D29 D(17,1,21,23) -59.0957 calculate D2E/DX2 analytically ! ! D30 D(17,1,21,24) 60.7589 calculate D2E/DX2 analytically ! ! D31 D(1,2,4,5) -106.8525 calculate D2E/DX2 analytically ! ! D32 D(1,2,4,9) 101.2213 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 19.7837 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) 139.3894 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,8) -99.5451 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,6) 177.8852 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,7) -62.5091 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,8) 58.5564 calculate D2E/DX2 analytically ! ! D39 D(3,4,9,10) -151.0839 calculate D2E/DX2 analytically ! ! D40 D(3,4,9,11) -31.599 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,12) 87.9502 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,10) 60.433 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,11) 179.9179 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,12) -60.5329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559678 -0.001591 -0.036498 2 8 0 -0.704000 -0.011824 -1.174519 3 1 0 0.188049 -0.237775 -0.877479 4 8 0 1.929258 -0.186659 -0.075778 5 6 0 2.401811 1.122722 -0.301768 6 1 0 1.536753 1.746668 -0.515692 7 1 0 2.921053 1.505084 0.582385 8 1 0 3.086374 1.146968 -1.155028 9 6 0 2.968579 -1.104304 0.166973 10 1 0 3.540642 -0.816968 1.054591 11 1 0 2.516215 -2.079185 0.330556 12 1 0 3.648174 -1.159470 -0.688993 13 6 0 -2.959630 0.245144 -0.574079 14 1 0 -3.236600 -0.548025 -1.268007 15 1 0 -3.686015 0.273561 0.238322 16 1 0 -2.990704 1.195039 -1.107420 17 6 0 -1.142021 1.120247 0.911273 18 1 0 -1.813267 1.179600 1.769134 19 1 0 -0.129777 0.942910 1.279472 20 1 0 -1.162192 2.075350 0.385481 21 6 0 -1.482653 -1.350003 0.673550 22 1 0 -1.759761 -2.148791 -0.014153 23 1 0 -0.464401 -1.529480 1.025092 24 1 0 -2.151501 -1.379214 1.534679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423861 0.000000 3 H 1.953863 0.966974 0.000000 4 O 3.494062 2.858644 1.917588 0.000000 5 C 4.126480 3.419788 2.661416 1.410267 0.000000 6 H 3.588024 2.923580 2.426501 2.021221 1.087841 7 H 4.767602 4.304501 3.555006 2.068533 1.094321 8 H 4.914885 3.963599 3.224102 2.069362 1.094197 9 C 4.665028 4.059674 3.094042 1.407547 2.345333 10 H 5.279069 4.861499 3.912574 2.066781 2.626602 11 H 4.589556 4.112058 3.204761 2.022692 3.265750 12 H 5.374770 4.527057 3.585737 2.068107 2.629023 13 C 1.519782 2.348281 3.198929 4.933151 5.439609 14 H 2.151110 2.590427 3.460779 5.313952 5.959588 15 H 2.161607 3.312095 4.063847 5.642850 6.170445 16 H 2.150961 2.586510 3.494324 5.213386 5.452845 17 C 1.526836 2.413291 2.610162 3.480665 3.745694 18 H 2.172516 3.363786 3.608154 4.390542 4.696674 19 H 2.160665 2.695054 2.479408 2.711504 2.990249 20 H 2.156326 2.645719 2.961210 3.858303 3.752589 21 C 1.525882 2.410888 2.536530 3.681847 4.706875 22 H 2.156618 2.650983 2.862041 4.178830 5.301339 23 H 2.158947 2.683091 2.390391 2.957142 4.124306 24 H 2.171796 3.362257 3.548927 4.546247 5.510433 6 7 8 9 10 6 H 0.000000 7 H 1.783374 0.000000 8 H 1.780370 1.781624 0.000000 9 C 3.262545 2.642675 2.613387 0.000000 10 H 3.612975 2.449243 2.990957 1.094387 0.000000 11 H 4.038890 3.615839 3.597236 1.087099 1.779570 12 H 3.596355 3.040552 2.419187 1.094336 1.780156 13 C 4.740827 6.124319 6.140436 6.124853 6.784849 14 H 5.349438 6.749511 6.547195 6.393189 7.169226 15 H 5.478675 6.729664 6.969183 6.796118 7.353919 16 H 4.599163 6.156333 6.077454 6.513379 7.168050 17 C 3.099107 4.094488 4.706341 4.732826 5.069583 18 H 4.094463 4.891635 5.705986 5.536171 5.758576 19 H 2.577976 3.179549 4.038819 3.876667 4.076728 20 H 2.864340 4.127573 4.613607 5.217395 5.561461 21 C 4.485585 5.249043 5.518566 4.486697 5.065847 22 H 5.127684 5.967971 5.970649 4.845715 5.568684 23 H 4.136638 4.567916 4.952202 3.564055 4.068035 24 H 5.251512 5.912431 6.407141 5.306733 5.739956 11 12 13 14 15 11 H 0.000000 12 H 1.779519 0.000000 13 C 6.017121 6.756420 0.000000 14 H 6.163987 6.936082 1.089663 0.000000 15 H 6.634122 7.530194 1.090155 1.773697 0.000000 16 H 6.566161 7.056450 1.089825 1.767632 1.773020 17 C 4.894516 5.541113 2.505150 3.452485 2.764353 18 H 5.606568 6.429695 2.770921 3.772902 2.582921 19 H 4.127320 4.750554 3.454069 4.285427 3.765482 20 H 5.549221 5.895606 2.738830 3.730856 3.104478 21 C 4.079251 5.312081 2.506498 2.736630 2.771315 22 H 4.290412 5.538946 2.735713 2.513097 3.105155 23 H 3.109441 4.470824 3.454390 3.729162 3.774754 24 H 4.871083 6.215242 2.781811 3.118231 2.601335 16 17 18 19 20 16 H 0.000000 17 C 2.738311 0.000000 18 H 3.108240 1.090879 0.000000 19 H 3.734398 1.091630 1.769161 0.000000 20 H 2.519356 1.090452 1.772219 1.774126 0.000000 21 C 3.453014 2.504930 2.776419 2.730359 3.452350 22 H 3.727151 3.453205 3.776396 3.726785 4.284876 23 H 4.284019 2.737367 3.116433 2.507866 3.727038 24 H 3.783084 2.766765 2.591699 3.089459 3.772718 21 22 23 24 21 C 0.000000 22 H 1.089856 0.000000 23 H 1.092077 1.772437 0.000000 24 H 1.090759 1.773299 1.768776 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -1.547651 -0.035123 -0.003678 2 8 0 -0.695084 0.189052 -1.121827 3 1 0 0.204784 -0.057042 -0.867435 4 8 0 1.945404 -0.093744 -0.063669 5 6 0 2.373393 1.249916 -0.047599 6 1 0 1.487433 1.873094 -0.148206 7 1 0 2.881890 1.483213 0.892902 8 1 0 3.054534 1.450804 -0.880041 9 6 0 3.015408 -1.005025 0.012802 10 1 0 3.579877 -0.864001 0.939716 11 1 0 2.596267 -2.007931 -0.004109 12 1 0 3.694228 -0.881873 -0.836674 13 6 0 -2.956458 0.257971 -0.492652 14 1 0 -3.208609 -0.405454 -1.319485 15 1 0 -3.681263 0.114843 0.308979 16 1 0 -3.020616 1.287063 -0.845598 17 6 0 -1.165201 0.910163 1.132716 18 1 0 -1.835811 0.791063 1.984840 19 1 0 -0.146642 0.702995 1.466298 20 1 0 -1.218616 1.943374 0.788173 21 6 0 -1.423803 -1.486357 0.451181 22 1 0 -1.675888 -2.156435 -0.370545 23 1 0 -0.399212 -1.692419 0.768016 24 1 0 -2.089052 -1.693024 1.290519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2362950 0.8791461 0.8179680 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0625666335 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.64D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -388.679207132 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 736 NBasis= 736 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 736 NOA= 34 NOB= 34 NVA= 702 NVB= 702 **** Warning!!: The largest alpha MO coefficient is 0.11204560D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.18D-14 1.33D-09 XBig12= 3.82D+01 8.10D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.18D-14 1.33D-09 XBig12= 2.18D+00 1.68D-01. 72 vectors produced by pass 2 Test12= 3.18D-14 1.33D-09 XBig12= 3.01D-02 1.77D-02. 72 vectors produced by pass 3 Test12= 3.18D-14 1.33D-09 XBig12= 2.55D-04 1.87D-03. 72 vectors produced by pass 4 Test12= 3.18D-14 1.33D-09 XBig12= 1.59D-06 1.11D-04. 72 vectors produced by pass 5 Test12= 3.18D-14 1.33D-09 XBig12= 6.84D-09 6.40D-06. 49 vectors produced by pass 6 Test12= 3.18D-14 1.33D-09 XBig12= 3.18D-11 4.11D-07. 4 vectors produced by pass 7 Test12= 3.18D-14 1.33D-09 XBig12= 1.33D-13 2.67D-08. 3 vectors produced by pass 8 Test12= 3.18D-14 1.33D-09 XBig12= 4.90D-15 6.01D-09. 3 vectors produced by pass 9 Test12= 3.18D-14 1.33D-09 XBig12= 4.97D-14 1.60D-08. 3 vectors produced by pass 10 Test12= 3.18D-14 1.33D-09 XBig12= 3.44D-14 1.63D-08. 3 vectors produced by pass 11 Test12= 3.18D-14 1.33D-09 XBig12= 4.71D-15 6.31D-09. 3 vectors produced by pass 12 Test12= 3.18D-14 1.33D-09 XBig12= 2.71D-15 4.69D-09. 3 vectors produced by pass 13 Test12= 3.18D-14 1.33D-09 XBig12= 8.13D-15 7.65D-09. 3 vectors produced by pass 14 Test12= 3.18D-14 1.33D-09 XBig12= 4.38D-15 4.45D-09. 3 vectors produced by pass 15 Test12= 3.18D-14 1.33D-09 XBig12= 4.04D-15 4.37D-09. 3 vectors produced by pass 16 Test12= 3.18D-14 1.33D-09 XBig12= 4.88D-15 5.13D-09. 3 vectors produced by pass 17 Test12= 3.18D-14 1.33D-09 XBig12= 4.74D-15 5.27D-09. 3 vectors produced by pass 18 Test12= 3.18D-14 1.33D-09 XBig12= 1.24D-14 7.69D-09. 3 vectors produced by pass 19 Test12= 3.18D-14 1.33D-09 XBig12= 5.89D-15 5.53D-09. 3 vectors produced by pass 20 Test12= 3.18D-14 1.33D-09 XBig12= 6.13D-15 5.26D-09. 3 vectors produced by pass 21 Test12= 3.18D-14 1.33D-09 XBig12= 2.16D-15 3.03D-09. 3 vectors produced by pass 22 Test12= 3.18D-14 1.33D-09 XBig12= 2.75D-15 3.73D-09. 3 vectors produced by pass 23 Test12= 3.18D-14 1.33D-09 XBig12= 4.02D-15 3.75D-09. 3 vectors produced by pass 24 Test12= 3.18D-14 1.33D-09 XBig12= 7.27D-15 6.38D-09. 3 vectors produced by pass 25 Test12= 3.18D-14 1.33D-09 XBig12= 5.12D-15 4.42D-09. 3 vectors produced by pass 26 Test12= 3.18D-14 1.33D-09 XBig12= 3.07D-15 4.16D-09. 3 vectors produced by pass 27 Test12= 3.18D-14 1.33D-09 XBig12= 2.23D-15 3.76D-09. 3 vectors produced by pass 28 Test12= 3.18D-14 1.33D-09 XBig12= 1.97D-15 3.27D-09. 3 vectors produced by pass 29 Test12= 3.18D-14 1.33D-09 XBig12= 2.85D-15 3.51D-09. 3 vectors produced by pass 30 Test12= 3.18D-14 1.33D-09 XBig12= 5.52D-15 4.28D-09. 3 vectors produced by pass 31 Test12= 3.18D-14 1.33D-09 XBig12= 4.99D-15 4.51D-09. 3 vectors produced by pass 32 Test12= 3.18D-14 1.33D-09 XBig12= 4.11D-15 3.92D-09. 3 vectors produced by pass 33 Test12= 3.18D-14 1.33D-09 XBig12= 1.86D-15 2.95D-09. 3 vectors produced by pass 34 Test12= 3.18D-14 1.33D-09 XBig12= 1.61D-14 8.39D-09. 2 vectors produced by pass 35 Test12= 3.18D-14 1.33D-09 XBig12= 9.71D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 568 with 75 vectors. Isotropic polarizability for W= 0.000000 89.60 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.64925 -19.59270 -10.59136 -10.58835 -10.57911 Alpha occ. eigenvalues -- -10.51285 -10.51258 -10.50895 -1.18111 -1.12237 Alpha occ. eigenvalues -- -0.87820 -0.83436 -0.77376 -0.77322 -0.74464 Alpha occ. eigenvalues -- -0.63823 -0.57284 -0.56999 -0.56446 -0.54723 Alpha occ. eigenvalues -- -0.51312 -0.51041 -0.47587 -0.47061 -0.45982 Alpha occ. eigenvalues -- -0.44993 -0.43525 -0.41904 -0.41379 -0.40879 Alpha occ. eigenvalues -- -0.40122 -0.36323 -0.35368 -0.32636 Alpha virt. eigenvalues -- -0.00931 0.00388 0.00564 0.00995 0.02073 Alpha virt. eigenvalues -- 0.02224 0.02297 0.02987 0.03122 0.04247 Alpha virt. eigenvalues -- 0.04524 0.04573 0.04752 0.05073 0.06397 Alpha virt. eigenvalues -- 0.07105 0.07542 0.07975 0.08458 0.08678 Alpha virt. eigenvalues -- 0.09071 0.09353 0.09691 0.10007 0.10165 Alpha virt. eigenvalues -- 0.10425 0.10583 0.10781 0.11556 0.12057 Alpha virt. eigenvalues -- 0.12176 0.12415 0.12567 0.13118 0.13460 Alpha virt. eigenvalues -- 0.13591 0.14628 0.14749 0.15233 0.15676 Alpha virt. eigenvalues -- 0.16228 0.16537 0.17341 0.17520 0.17965 Alpha virt. eigenvalues -- 0.18309 0.20111 0.20280 0.20438 0.20863 Alpha virt. eigenvalues -- 0.21692 0.22359 0.22879 0.23767 0.24155 Alpha virt. eigenvalues -- 0.24257 0.24650 0.25049 0.25577 0.25699 Alpha virt. eigenvalues -- 0.26043 0.26869 0.27591 0.27959 0.28136 Alpha virt. eigenvalues -- 0.28610 0.28930 0.29222 0.29373 0.29798 Alpha virt. eigenvalues -- 0.29943 0.30149 0.30755 0.30962 0.31109 Alpha virt. eigenvalues -- 0.31778 0.31959 0.32430 0.32683 0.33242 Alpha virt. eigenvalues -- 0.33582 0.33930 0.34043 0.34445 0.34562 Alpha virt. eigenvalues -- 0.34694 0.35210 0.35888 0.36264 0.36343 Alpha virt. eigenvalues -- 0.36808 0.36885 0.37449 0.37567 0.38144 Alpha virt. eigenvalues -- 0.38788 0.38817 0.39041 0.39468 0.39941 Alpha virt. eigenvalues -- 0.40169 0.40903 0.41143 0.41504 0.41979 Alpha virt. eigenvalues -- 0.42307 0.42732 0.43287 0.43506 0.43916 Alpha virt. eigenvalues -- 0.44734 0.44767 0.45406 0.45701 0.46313 Alpha virt. eigenvalues -- 0.46768 0.47459 0.48289 0.48489 0.48782 Alpha virt. eigenvalues -- 0.49364 0.49783 0.50200 0.50943 0.51072 Alpha virt. eigenvalues -- 0.51379 0.51994 0.52663 0.53238 0.53779 Alpha virt. eigenvalues -- 0.54427 0.55216 0.55632 0.56060 0.56391 Alpha virt. eigenvalues -- 0.57378 0.57606 0.58332 0.58670 0.59166 Alpha virt. eigenvalues -- 0.59875 0.60598 0.61807 0.62450 0.63607 Alpha virt. eigenvalues -- 0.63754 0.64097 0.65706 0.66515 0.66900 Alpha virt. eigenvalues -- 0.67049 0.68069 0.68486 0.69127 0.69477 Alpha virt. eigenvalues -- 0.69656 0.69946 0.70910 0.71218 0.71896 Alpha virt. eigenvalues -- 0.72027 0.72767 0.73797 0.74271 0.74512 Alpha virt. eigenvalues -- 0.74977 0.75411 0.76334 0.76847 0.76914 Alpha virt. eigenvalues -- 0.77867 0.78136 0.78789 0.79625 0.79800 Alpha virt. eigenvalues -- 0.80302 0.80723 0.81166 0.81839 0.82806 Alpha virt. eigenvalues -- 0.82814 0.83347 0.83711 0.84350 0.85035 Alpha virt. eigenvalues -- 0.85060 0.85989 0.86883 0.87031 0.87745 Alpha virt. eigenvalues -- 0.88222 0.88937 0.89497 0.89967 0.90090 Alpha virt. eigenvalues -- 0.90726 0.91371 0.92069 0.92724 0.93180 Alpha virt. eigenvalues -- 0.93675 0.93935 0.94585 0.95366 0.95538 Alpha virt. eigenvalues -- 0.95996 0.96993 0.97695 0.98033 0.98893 Alpha virt. eigenvalues -- 0.99092 0.99918 1.00305 1.01006 1.01484 Alpha virt. eigenvalues -- 1.02045 1.02219 1.03479 1.03543 1.04518 Alpha virt. eigenvalues -- 1.04729 1.06074 1.06596 1.06962 1.07992 Alpha virt. eigenvalues -- 1.08535 1.08984 1.09711 1.10359 1.10758 Alpha virt. eigenvalues -- 1.11308 1.11678 1.12605 1.12805 1.13321 Alpha virt. eigenvalues -- 1.13842 1.14448 1.15357 1.16017 1.16360 Alpha virt. eigenvalues -- 1.16778 1.17415 1.17571 1.18226 1.19693 Alpha virt. eigenvalues -- 1.20263 1.21282 1.21798 1.22254 1.22958 Alpha virt. eigenvalues -- 1.24133 1.24960 1.25599 1.26157 1.26650 Alpha virt. eigenvalues -- 1.27540 1.28796 1.29452 1.30046 1.30341 Alpha virt. eigenvalues -- 1.31392 1.32033 1.32796 1.33147 1.33539 Alpha virt. eigenvalues -- 1.34808 1.35478 1.35940 1.36693 1.36742 Alpha virt. eigenvalues -- 1.37975 1.38604 1.39205 1.39607 1.40401 Alpha virt. eigenvalues -- 1.40503 1.41498 1.42505 1.42903 1.43283 Alpha virt. eigenvalues -- 1.44287 1.44899 1.45478 1.45828 1.46599 Alpha virt. eigenvalues -- 1.46772 1.47680 1.48003 1.49072 1.49377 Alpha virt. eigenvalues -- 1.50467 1.51111 1.51747 1.52230 1.52822 Alpha virt. eigenvalues -- 1.53789 1.54237 1.55015 1.55441 1.56236 Alpha virt. eigenvalues -- 1.56263 1.56931 1.57247 1.57733 1.58538 Alpha virt. eigenvalues -- 1.59136 1.59522 1.60098 1.60367 1.61067 Alpha virt. eigenvalues -- 1.61250 1.61583 1.62459 1.63173 1.63605 Alpha virt. eigenvalues -- 1.64307 1.64605 1.65367 1.66136 1.66549 Alpha virt. eigenvalues -- 1.67805 1.69925 1.70470 1.70649 1.71675 Alpha virt. eigenvalues -- 1.72108 1.72371 1.73304 1.74326 1.74883 Alpha virt. eigenvalues -- 1.75206 1.75732 1.76080 1.77902 1.78112 Alpha virt. eigenvalues -- 1.78924 1.80553 1.81252 1.81764 1.82627 Alpha virt. eigenvalues -- 1.83448 1.84406 1.85638 1.87500 1.88207 Alpha virt. eigenvalues -- 1.88770 1.88934 1.90457 1.90926 1.91956 Alpha virt. eigenvalues -- 1.93067 1.93369 1.95285 1.96095 1.97073 Alpha virt. eigenvalues -- 1.97337 1.98211 1.98327 2.00287 2.00728 Alpha virt. eigenvalues -- 2.01192 2.01975 2.02342 2.03280 2.03829 Alpha virt. eigenvalues -- 2.04488 2.05564 2.06979 2.07104 2.08876 Alpha virt. eigenvalues -- 2.10438 2.10733 2.11504 2.11729 2.12462 Alpha virt. eigenvalues -- 2.13087 2.13669 2.15189 2.17302 2.17744 Alpha virt. eigenvalues -- 2.18333 2.19270 2.20889 2.21813 2.21950 Alpha virt. eigenvalues -- 2.24092 2.25419 2.26791 2.28291 2.30015 Alpha virt. eigenvalues -- 2.30667 2.31538 2.34203 2.35471 2.35726 Alpha virt. eigenvalues -- 2.38286 2.39426 2.41722 2.45235 2.47914 Alpha virt. eigenvalues -- 2.50709 2.51513 2.53255 2.54289 2.54693 Alpha virt. eigenvalues -- 2.58276 2.59445 2.62681 2.64096 2.66820 Alpha virt. eigenvalues -- 2.67651 2.70011 2.71731 2.76355 2.78037 Alpha virt. eigenvalues -- 2.78701 2.81376 2.83014 2.83585 2.86424 Alpha virt. eigenvalues -- 2.88503 2.89445 2.93538 2.95811 2.97735 Alpha virt. eigenvalues -- 2.99044 3.00345 3.03317 3.03881 3.05788 Alpha virt. eigenvalues -- 3.07558 3.10545 3.11691 3.14197 3.15200 Alpha virt. eigenvalues -- 3.18080 3.19130 3.19617 3.21236 3.22959 Alpha virt. eigenvalues -- 3.23501 3.24368 3.24648 3.26483 3.27458 Alpha virt. eigenvalues -- 3.30563 3.32852 3.33616 3.34162 3.35640 Alpha virt. eigenvalues -- 3.36430 3.38103 3.38569 3.40164 3.41670 Alpha virt. eigenvalues -- 3.42413 3.42826 3.44097 3.45295 3.45799 Alpha virt. eigenvalues -- 3.47043 3.47745 3.48175 3.49303 3.50421 Alpha virt. eigenvalues -- 3.51088 3.51252 3.52156 3.53145 3.54098 Alpha virt. eigenvalues -- 3.54680 3.55428 3.56198 3.56598 3.57190 Alpha virt. eigenvalues -- 3.58470 3.59255 3.59976 3.60619 3.62214 Alpha virt. eigenvalues -- 3.63825 3.64259 3.64843 3.65744 3.67211 Alpha virt. eigenvalues -- 3.67657 3.67907 3.68126 3.69337 3.69927 Alpha virt. eigenvalues -- 3.70302 3.72014 3.72586 3.73930 3.75761 Alpha virt. eigenvalues -- 3.75996 3.77038 3.79914 3.79952 3.80473 Alpha virt. eigenvalues -- 3.83025 3.83326 3.84336 3.84635 3.84996 Alpha virt. eigenvalues -- 3.86679 3.87124 3.88403 3.88546 3.89154 Alpha virt. eigenvalues -- 3.90982 3.91679 3.92337 3.93544 3.93892 Alpha virt. eigenvalues -- 3.95245 3.95430 3.96498 3.97852 3.98880 Alpha virt. eigenvalues -- 3.99644 4.00805 4.02366 4.03710 4.04159 Alpha virt. eigenvalues -- 4.04654 4.06466 4.06905 4.10077 4.10400 Alpha virt. eigenvalues -- 4.10470 4.12645 4.15132 4.17357 4.17794 Alpha virt. eigenvalues -- 4.21153 4.21807 4.23135 4.23936 4.25551 Alpha virt. eigenvalues -- 4.26605 4.27306 4.28865 4.29972 4.30232 Alpha virt. eigenvalues -- 4.31898 4.32609 4.32925 4.34810 4.35536 Alpha virt. eigenvalues -- 4.36458 4.38358 4.41761 4.42771 4.44060 Alpha virt. eigenvalues -- 4.45117 4.45777 4.46338 4.46942 4.47994 Alpha virt. eigenvalues -- 4.50542 4.51695 4.53194 4.54445 4.55144 Alpha virt. eigenvalues -- 4.55742 4.56074 4.57137 4.57641 4.58684 Alpha virt. eigenvalues -- 4.58952 4.60768 4.62312 4.63820 4.66205 Alpha virt. eigenvalues -- 4.66723 4.67917 4.68927 4.69436 4.70392 Alpha virt. eigenvalues -- 4.71444 4.73497 4.73910 4.75054 4.77534 Alpha virt. eigenvalues -- 4.79043 4.80279 4.82606 4.83464 4.84606 Alpha virt. eigenvalues -- 4.85903 4.87730 4.89935 4.91126 4.93146 Alpha virt. eigenvalues -- 4.93911 4.94966 4.95544 4.96360 4.98373 Alpha virt. eigenvalues -- 4.98677 4.99455 5.01659 5.02752 5.03090 Alpha virt. eigenvalues -- 5.04170 5.05231 5.06600 5.08733 5.10448 Alpha virt. eigenvalues -- 5.11072 5.13092 5.15488 5.16986 5.19402 Alpha virt. eigenvalues -- 5.20752 5.21579 5.22883 5.23383 5.25110 Alpha virt. eigenvalues -- 5.26396 5.28079 5.29757 5.30620 5.31966 Alpha virt. eigenvalues -- 5.33305 5.36168 5.36691 5.38177 5.39671 Alpha virt. eigenvalues -- 5.42188 5.44332 5.46436 5.48820 5.49556 Alpha virt. eigenvalues -- 5.50541 5.50940 5.54467 5.59887 5.65620 Alpha virt. eigenvalues -- 5.65913 5.67507 5.67819 5.69759 5.70711 Alpha virt. eigenvalues -- 5.71663 5.73756 5.75910 5.76987 5.81171 Alpha virt. eigenvalues -- 5.83457 5.84741 5.90476 5.91703 5.94025 Alpha virt. eigenvalues -- 5.96264 5.98174 6.01207 6.17474 6.25737 Alpha virt. eigenvalues -- 6.26527 6.31707 6.36751 6.39572 6.42918 Alpha virt. eigenvalues -- 6.43689 6.47129 6.48126 6.53249 6.56778 Alpha virt. eigenvalues -- 6.64989 6.65763 6.68191 6.71358 6.74723 Alpha virt. eigenvalues -- 6.78509 6.86621 6.94290 6.96568 7.01141 Alpha virt. eigenvalues -- 7.11887 7.16540 7.19798 7.22812 7.28902 Alpha virt. eigenvalues -- 7.31304 7.36133 7.42118 7.47429 7.62650 Alpha virt. eigenvalues -- 7.75072 7.89098 7.90493 8.26716 15.25098 Alpha virt. eigenvalues -- 17.00350 17.29348 17.43018 17.64202 17.77168 Alpha virt. eigenvalues -- 18.18784 19.22919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367948 -0.479303 0.078423 -0.024584 -0.011703 0.005489 2 O -0.479303 9.657365 -0.211257 -0.060451 -0.006125 0.006558 3 H 0.078423 -0.211257 0.790079 -0.063746 -0.027464 -0.005190 4 O -0.024584 -0.060451 -0.063746 8.105801 0.176266 -0.017917 5 C -0.011703 -0.006125 -0.027464 0.176266 5.887337 0.212450 6 H 0.005489 0.006558 -0.005190 -0.017917 0.212450 0.253886 7 H -0.002337 0.001604 -0.001008 -0.027778 0.403388 -0.005444 8 H -0.002296 -0.002808 -0.005038 -0.020516 0.464973 -0.021722 9 C 0.008599 0.003693 -0.009658 0.069411 0.012555 -0.001103 10 H -0.001250 0.002061 -0.000957 -0.028729 -0.003516 0.000003 11 H 0.000810 0.001929 0.005809 -0.033850 -0.001110 -0.000207 12 H -0.001348 -0.000720 -0.002798 -0.044247 -0.012612 -0.004782 13 C -0.440983 -0.049332 -0.024062 0.003442 0.003130 0.002725 14 H -0.090607 0.020068 -0.007587 0.000273 0.000398 0.000242 15 H -0.090734 0.002902 0.001322 0.001050 0.000058 0.000153 16 H -0.074382 0.003014 -0.005515 0.000936 0.000223 0.000456 17 C 0.069002 0.069426 0.001238 -0.026349 -0.007710 0.012152 18 H -0.066971 0.020637 -0.012675 -0.003026 0.000937 0.002589 19 H -0.004792 -0.017147 0.006391 0.006382 0.008245 -0.011279 20 H -0.023511 0.017712 0.020343 -0.018863 -0.010413 0.001216 21 C 0.004100 0.096920 -0.010992 -0.018774 -0.000069 -0.000116 22 H -0.038593 0.015064 0.014251 -0.006619 -0.001038 -0.000552 23 H -0.034588 0.006650 -0.029663 0.011334 0.002786 0.003970 24 H -0.038161 0.009395 -0.000674 0.000462 0.000159 -0.000189 7 8 9 10 11 12 1 C -0.002337 -0.002296 0.008599 -0.001250 0.000810 -0.001348 2 O 0.001604 -0.002808 0.003693 0.002061 0.001929 -0.000720 3 H -0.001008 -0.005038 -0.009658 -0.000957 0.005809 -0.002798 4 O -0.027778 -0.020516 0.069411 -0.028729 -0.033850 -0.044247 5 C 0.403388 0.464973 0.012555 -0.003516 -0.001110 -0.012612 6 H -0.005444 -0.021722 -0.001103 0.000003 -0.000207 -0.004782 7 H 0.300044 0.025428 -0.005823 -0.003217 0.000963 -0.000126 8 H 0.025428 0.367430 0.009830 -0.003131 0.000814 -0.000786 9 C -0.005823 0.009830 5.682047 0.400868 0.373928 0.414043 10 H -0.003217 -0.003131 0.400868 0.328711 0.009758 0.009641 11 H 0.000963 0.000814 0.373928 0.009758 0.278037 0.007905 12 H -0.000126 -0.000786 0.414043 0.009641 0.007905 0.379018 13 C 0.000121 0.000353 0.000929 0.000105 -0.000058 -0.000217 14 H -0.000006 0.000062 0.000032 0.000035 -0.000032 -0.000056 15 H -0.000014 -0.000035 0.000133 0.000010 0.000096 -0.000029 16 H 0.000005 0.000092 0.000126 -0.000011 -0.000088 0.000027 17 C -0.001406 -0.001122 -0.004014 0.000377 0.000508 -0.000681 18 H 0.000005 0.000130 -0.000028 -0.000105 -0.000188 0.000055 19 H -0.003722 0.005366 0.004869 -0.000353 0.000926 0.000230 20 H 0.000709 -0.002419 -0.001245 0.000183 0.000183 -0.000283 21 C 0.000188 0.000392 -0.006310 -0.000011 0.000580 0.000388 22 H 0.000011 -0.000055 -0.000425 -0.000270 0.000768 0.000133 23 H -0.000476 -0.000415 -0.003930 0.000352 -0.002613 -0.001184 24 H 0.000002 0.000042 -0.000489 -0.000022 -0.000069 0.000047 13 14 15 16 17 18 1 C -0.440983 -0.090607 -0.090734 -0.074382 0.069002 -0.066971 2 O -0.049332 0.020068 0.002902 0.003014 0.069426 0.020637 3 H -0.024062 -0.007587 0.001322 -0.005515 0.001238 -0.012675 4 O 0.003442 0.000273 0.001050 0.000936 -0.026349 -0.003026 5 C 0.003130 0.000398 0.000058 0.000223 -0.007710 0.000937 6 H 0.002725 0.000242 0.000153 0.000456 0.012152 0.002589 7 H 0.000121 -0.000006 -0.000014 0.000005 -0.001406 0.000005 8 H 0.000353 0.000062 -0.000035 0.000092 -0.001122 0.000130 9 C 0.000929 0.000032 0.000133 0.000126 -0.004014 -0.000028 10 H 0.000105 0.000035 0.000010 -0.000011 0.000377 -0.000105 11 H -0.000058 -0.000032 0.000096 -0.000088 0.000508 -0.000188 12 H -0.000217 -0.000056 -0.000029 0.000027 -0.000681 0.000055 13 C 6.599725 0.472601 0.500183 0.459456 -0.045846 -0.001044 14 H 0.472601 0.385721 0.010844 -0.001783 0.006748 0.001598 15 H 0.500183 0.010844 0.399832 0.016563 -0.011929 0.003553 16 H 0.459456 -0.001783 0.016563 0.371048 -0.021616 0.000433 17 C -0.045846 0.006748 -0.011929 -0.021616 5.961171 0.429735 18 H -0.001044 0.001598 0.003553 0.000433 0.429735 0.489386 19 H 0.031617 0.003510 0.003002 0.000189 0.258454 -0.061465 20 H -0.113997 -0.007055 -0.010977 -0.017322 0.469287 -0.041269 21 C -0.072503 -0.030764 -0.012697 0.012357 0.027016 -0.017453 22 H -0.061045 -0.013442 -0.005935 -0.002589 0.014463 -0.003985 23 H 0.051508 0.004690 0.002631 0.004043 -0.031319 0.008842 24 H -0.052829 -0.008320 -0.003314 -0.000933 -0.002545 -0.004661 19 20 21 22 23 24 1 C -0.004792 -0.023511 0.004100 -0.038593 -0.034588 -0.038161 2 O -0.017147 0.017712 0.096920 0.015064 0.006650 0.009395 3 H 0.006391 0.020343 -0.010992 0.014251 -0.029663 -0.000674 4 O 0.006382 -0.018863 -0.018774 -0.006619 0.011334 0.000462 5 C 0.008245 -0.010413 -0.000069 -0.001038 0.002786 0.000159 6 H -0.011279 0.001216 -0.000116 -0.000552 0.003970 -0.000189 7 H -0.003722 0.000709 0.000188 0.000011 -0.000476 0.000002 8 H 0.005366 -0.002419 0.000392 -0.000055 -0.000415 0.000042 9 C 0.004869 -0.001245 -0.006310 -0.000425 -0.003930 -0.000489 10 H -0.000353 0.000183 -0.000011 -0.000270 0.000352 -0.000022 11 H 0.000926 0.000183 0.000580 0.000768 -0.002613 -0.000069 12 H 0.000230 -0.000283 0.000388 0.000133 -0.001184 0.000047 13 C 0.031617 -0.113997 -0.072503 -0.061045 0.051508 -0.052829 14 H 0.003510 -0.007055 -0.030764 -0.013442 0.004690 -0.008320 15 H 0.003002 -0.010977 -0.012697 -0.005935 0.002631 -0.003314 16 H 0.000189 -0.017322 0.012357 -0.002589 0.004043 -0.000933 17 C 0.258454 0.469287 0.027016 0.014463 -0.031319 -0.002545 18 H -0.061465 -0.041269 -0.017453 -0.003985 0.008842 -0.004661 19 H 0.490957 -0.054197 -0.044028 -0.002121 -0.017437 -0.002158 20 H -0.054197 0.536047 0.032055 0.007684 -0.008344 0.005330 21 C -0.044028 0.032055 6.050586 0.463965 0.251762 0.512208 22 H -0.002121 0.007684 0.463965 0.388991 -0.042170 0.038611 23 H -0.017437 -0.008344 0.251762 -0.042170 0.415405 -0.031114 24 H -0.002158 0.005330 0.512208 0.038611 -0.031114 0.398932 Mulliken charges: 1 1 C 1.891774 2 O -1.107854 3 H 0.500427 4 O 0.020092 5 C -1.091144 6 H 0.566612 7 H 0.318893 8 H 0.185430 9 C -0.948036 10 H 0.289466 11 H 0.355201 12 H 0.258384 13 C -1.263977 14 H 0.252829 15 H 0.193330 16 H 0.255270 17 C -1.165039 18 H 0.254970 19 H 0.398562 20 H 0.219146 21 C -1.238803 22 H 0.234896 23 H 0.439279 24 H 0.180291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.891774 2 O -0.607427 4 O 0.020092 5 C -0.020209 9 C -0.044985 13 C -0.562547 17 C -0.292361 21 C -0.384337 APT charges: 1 1 C 0.525349 2 O -0.730055 3 H 0.362604 4 O -0.807611 5 C 0.442501 6 H 0.018849 7 H -0.035966 8 H -0.037597 9 C 0.483211 10 H -0.043162 11 H 0.003332 12 H -0.043047 13 C 0.006436 14 H -0.009260 15 H -0.008820 16 H -0.008474 17 C -0.026360 18 H -0.013355 19 H -0.011782 20 H -0.009525 21 C -0.017197 22 H -0.010306 23 H -0.019100 24 H -0.010665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.525349 2 O -0.367451 4 O -0.807611 5 C 0.387787 9 C 0.400333 13 C -0.020118 17 C -0.061021 21 C -0.057268 Electronic spatial extent (au): = 1574.6286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5517 Y= -0.2170 Z= 1.5631 Tot= 3.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4887 YY= -51.6806 ZZ= -56.8447 XY= 0.2816 XZ= -1.9318 YZ= 0.5338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8493 YY= -0.3426 ZZ= -5.5067 XY= 0.2816 XZ= -1.9318 YZ= 0.5338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4316 YYY= 1.4174 ZZZ= -0.2252 XYY= 9.0901 XXY= -2.1460 XXZ= -0.4279 XZZ= 6.2990 YZZ= -1.3876 YYZ= -3.0633 XYZ= -0.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1494.9448 YYYY= -371.4574 ZZZZ= -235.8738 XXXY= -6.6466 XXXZ= -6.2844 YYYX= -6.8457 YYYZ= -0.1558 ZZZX= -3.5377 ZZZY= -0.2084 XXYY= -308.6622 XXZZ= -284.2048 YYZZ= -103.2840 XXYZ= -0.9342 YYXZ= 3.3758 ZZXY= 3.7209 N-N= 4.230625666335D+02 E-N=-1.752473091617D+03 KE= 3.865532821239D+02 Exact polarizability: 98.127 -1.021 89.245 0.853 0.364 81.421 Approx polarizability: 102.011 -0.516 100.876 -0.224 -0.268 98.396 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 --- -8.2738 -5.8823 -0.0011 -0.0009 0.0006 5.1599 Low frequencies --- 16.5497 31.9415 49.7505 Diagonal vibrational polarizability: 35.3587344 26.6964748 276.9357418 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 -- 16.2348 31.8729 49.7502 Red. masses -- 2.0897 2.5911 2.6583 Frc consts -- 0.0003 0.0016 0.0039 IR Inten -- 2.4566 1.3717 1.7221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 2 8 0.04 -0.01 0.04 -0.04 0.05 -0.04 0.00 -0.14 -0.01 3 1 0.04 0.03 0.10 -0.01 0.13 -0.07 0.00 -0.11 0.01 4 8 0.00 0.02 0.17 -0.03 0.03 -0.07 0.04 -0.02 -0.07 5 6 0.07 0.00 0.01 0.10 -0.01 0.14 -0.06 0.01 0.21 6 1 0.06 0.04 0.28 0.18 0.09 0.11 -0.10 -0.04 0.20 7 1 0.37 0.00 -0.15 0.02 -0.17 0.23 -0.20 -0.11 0.31 8 1 -0.19 -0.04 -0.21 0.22 0.01 0.24 0.03 0.20 0.33 9 6 -0.01 -0.02 -0.18 -0.14 -0.09 -0.04 0.10 0.05 -0.14 10 1 0.30 -0.04 -0.36 -0.24 -0.25 0.04 0.00 -0.08 -0.06 11 1 -0.06 0.00 -0.03 -0.25 -0.04 -0.20 0.18 0.02 -0.36 12 1 -0.28 -0.06 -0.40 -0.02 -0.06 0.06 0.17 0.26 -0.06 13 6 0.01 -0.04 -0.08 -0.03 -0.14 0.03 0.01 0.05 -0.03 14 1 0.06 -0.06 -0.08 0.01 -0.19 0.06 -0.03 0.01 0.01 15 1 -0.03 -0.03 -0.11 0.01 -0.18 0.06 -0.01 0.14 -0.02 16 1 0.01 -0.05 -0.11 -0.14 -0.16 -0.01 0.07 0.03 -0.09 17 6 -0.09 0.03 0.00 -0.04 0.09 -0.06 0.04 0.05 -0.06 18 1 -0.13 0.04 -0.03 -0.01 0.07 -0.04 0.01 0.17 -0.07 19 1 -0.10 0.06 0.05 -0.01 0.19 -0.07 0.01 -0.01 -0.02 20 1 -0.09 0.02 -0.03 -0.13 0.07 -0.10 0.13 0.03 -0.14 21 6 -0.01 0.01 0.04 0.17 0.04 0.04 -0.11 0.02 0.11 22 1 0.04 -0.01 0.05 0.21 -0.01 0.08 -0.16 -0.03 0.16 23 1 -0.03 0.04 0.10 0.20 0.15 0.03 -0.12 -0.03 0.11 24 1 -0.05 0.02 0.01 0.21 0.01 0.07 -0.11 0.13 0.13 4 5 6 A A A Frequencies -- 75.1727 80.3105 129.4625 Red. masses -- 3.7102 3.6360 3.9706 Frc consts -- 0.0124 0.0138 0.0392 IR Inten -- 1.6613 0.6556 0.5871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.04 -0.08 -0.05 0.02 0.10 -0.02 0.04 2 8 0.03 0.13 0.12 -0.02 -0.08 0.06 0.21 -0.03 0.13 3 1 -0.01 -0.01 0.12 -0.01 0.05 0.14 0.18 -0.07 0.19 4 8 0.10 -0.12 -0.13 0.11 0.15 -0.11 -0.15 0.05 -0.12 5 6 -0.03 -0.08 -0.05 0.30 0.09 -0.04 -0.12 0.04 -0.05 6 1 -0.07 -0.17 -0.16 0.39 0.22 -0.09 -0.10 0.05 -0.16 7 1 -0.17 -0.05 0.02 0.26 -0.01 0.01 -0.24 0.02 0.02 8 1 0.07 -0.01 0.04 0.39 0.02 0.02 -0.01 0.03 0.04 9 6 0.18 -0.02 -0.01 -0.04 -0.01 0.03 -0.21 -0.01 -0.05 10 1 0.05 0.01 0.07 -0.16 -0.11 0.13 -0.31 -0.11 0.03 11 1 0.29 -0.06 -0.10 -0.18 0.06 -0.05 -0.28 0.01 -0.16 12 1 0.28 0.07 0.08 0.11 -0.09 0.14 -0.11 0.00 0.04 13 6 -0.03 -0.07 -0.09 -0.04 0.02 -0.04 0.17 0.02 -0.12 14 1 0.09 -0.10 -0.11 -0.04 0.04 -0.06 0.25 0.02 -0.15 15 1 -0.10 -0.11 -0.16 -0.09 0.04 -0.07 0.06 0.06 -0.21 16 1 -0.08 -0.08 -0.11 0.02 0.03 -0.03 0.25 0.02 -0.14 17 6 -0.24 0.07 0.08 -0.08 -0.07 0.04 0.00 -0.03 0.09 18 1 -0.29 -0.02 0.04 -0.08 -0.08 0.04 -0.10 -0.03 0.02 19 1 -0.24 0.16 0.15 -0.08 -0.09 0.03 -0.04 -0.04 0.20 20 1 -0.31 0.07 0.10 -0.06 -0.07 0.06 0.05 -0.02 0.10 21 6 0.02 0.05 0.04 -0.17 -0.06 0.02 0.01 -0.02 0.07 22 1 0.16 0.04 0.00 -0.17 -0.04 0.00 0.12 -0.02 0.03 23 1 0.01 0.14 0.14 -0.20 -0.11 0.06 -0.04 -0.04 0.21 24 1 -0.05 -0.01 -0.04 -0.22 -0.03 -0.01 -0.11 0.00 -0.03 7 8 9 A A A Frequencies -- 204.4137 215.3214 261.2127 Red. masses -- 1.0299 1.0146 1.3075 Frc consts -- 0.0254 0.0277 0.0526 IR Inten -- 0.0153 0.0819 3.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.02 4 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 5 6 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 -0.05 6 1 0.04 0.00 -0.34 0.01 0.00 -0.05 0.05 -0.01 -0.51 7 1 -0.34 0.07 0.20 -0.04 0.01 0.02 -0.29 0.24 0.05 8 1 0.31 -0.06 0.26 0.04 -0.01 0.03 0.29 -0.22 0.12 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.05 10 1 0.26 0.26 -0.22 0.04 0.05 -0.03 -0.09 -0.31 0.06 11 1 -0.03 0.00 0.39 -0.01 0.00 0.07 0.03 -0.01 -0.44 12 1 -0.23 -0.28 -0.25 -0.04 -0.06 -0.04 0.09 0.30 0.06 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 14 1 -0.02 -0.03 0.03 0.18 0.25 -0.27 0.01 0.03 -0.03 15 1 0.00 0.05 0.01 -0.05 -0.41 -0.12 -0.01 -0.06 0.00 16 1 0.02 -0.01 -0.05 -0.13 0.11 0.36 -0.03 0.01 0.06 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.04 0.02 -0.17 0.19 -0.10 0.04 -0.03 0.02 19 1 0.02 0.03 -0.04 -0.10 -0.14 0.18 0.03 0.04 -0.05 20 1 -0.05 0.00 0.02 0.23 -0.01 -0.09 -0.05 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 22 1 0.04 0.00 -0.02 -0.28 -0.01 0.11 -0.02 0.00 -0.01 23 1 -0.02 0.01 0.04 0.07 -0.06 -0.27 0.00 -0.01 -0.02 24 1 -0.04 -0.02 -0.03 0.22 0.09 0.20 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 278.0360 293.3490 346.6678 Red. masses -- 1.0490 1.0562 2.4116 Frc consts -- 0.0478 0.0536 0.1708 IR Inten -- 0.0281 0.2845 1.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 2 8 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.04 0.15 0.06 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.09 0.05 4 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 0.00 0.04 0.01 0.00 -0.06 -0.01 0.00 0.01 7 1 0.02 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 -0.01 -0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.19 -0.03 14 1 0.14 0.22 -0.21 -0.09 -0.09 0.13 0.12 -0.39 0.08 15 1 -0.03 -0.38 -0.07 0.03 0.11 0.10 0.00 -0.22 -0.02 16 1 -0.14 0.10 0.35 0.01 -0.04 -0.06 -0.22 -0.27 -0.21 17 6 0.03 0.02 -0.02 -0.01 0.01 -0.01 0.15 0.02 -0.02 18 1 0.12 -0.03 0.04 -0.31 0.39 -0.20 0.24 0.13 0.07 19 1 0.07 0.07 -0.11 -0.17 -0.27 0.34 0.17 -0.11 -0.15 20 1 -0.06 0.02 -0.01 0.45 -0.03 -0.20 0.26 0.01 -0.06 21 6 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.17 0.01 -0.01 22 1 0.36 0.02 -0.12 0.24 0.02 -0.13 -0.32 0.07 0.00 23 1 -0.13 0.09 0.41 -0.04 0.04 0.17 -0.21 -0.21 -0.01 24 1 -0.34 -0.09 -0.26 -0.15 -0.12 -0.19 -0.22 0.15 -0.02 13 14 15 A A A Frequencies -- 350.8477 422.2235 429.0576 Red. masses -- 2.2841 2.1622 2.3102 Frc consts -- 0.1657 0.2271 0.2506 IR Inten -- 0.3799 1.0476 7.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.09 -0.02 0.12 -0.04 0.00 0.00 2 8 0.12 -0.06 0.08 -0.10 -0.02 0.13 -0.01 -0.01 0.02 3 1 0.09 -0.08 0.17 -0.10 0.00 0.12 -0.01 0.00 0.05 4 8 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.18 0.05 0.01 5 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.11 0.14 0.00 6 1 -0.03 -0.01 0.04 0.04 0.02 0.01 -0.32 -0.14 0.00 7 1 0.00 -0.01 0.00 0.03 -0.04 0.00 -0.18 0.33 -0.01 8 1 -0.04 0.04 -0.01 0.02 -0.04 0.00 -0.21 0.35 -0.03 9 6 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.18 0.00 10 1 -0.01 -0.01 0.00 0.00 0.05 0.00 0.03 -0.39 0.01 11 1 -0.03 0.00 0.02 0.04 0.01 0.00 -0.32 -0.06 -0.01 12 1 -0.01 -0.04 0.00 0.00 0.05 0.00 0.02 -0.40 0.00 13 6 0.00 -0.01 0.13 -0.01 0.03 -0.11 -0.04 0.01 -0.02 14 1 -0.13 0.01 0.15 0.18 0.04 -0.18 -0.03 0.01 -0.02 15 1 0.12 -0.05 0.24 -0.24 0.11 -0.31 -0.05 0.02 -0.03 16 1 -0.08 0.01 0.19 0.18 0.02 -0.17 -0.03 0.01 -0.02 17 6 -0.07 0.15 -0.08 0.09 0.08 -0.02 0.02 -0.01 -0.01 18 1 -0.01 0.16 -0.03 0.26 0.29 0.14 0.06 0.02 0.02 19 1 -0.01 0.43 -0.10 0.15 0.05 -0.20 0.03 -0.06 -0.06 20 1 -0.31 0.08 -0.25 0.13 0.02 -0.20 0.05 -0.01 -0.01 21 6 -0.05 -0.07 -0.15 0.07 -0.07 -0.05 0.02 0.01 0.00 22 1 -0.19 0.12 -0.26 0.14 0.05 -0.18 0.06 -0.01 0.00 23 1 -0.04 -0.24 -0.29 0.14 0.04 -0.19 0.04 0.08 -0.02 24 1 0.00 -0.17 -0.13 0.18 -0.36 -0.04 0.05 -0.04 0.01 16 17 18 A A A Frequencies -- 472.3823 476.6478 640.9742 Red. masses -- 2.8234 2.6213 1.0454 Frc consts -- 0.3712 0.3509 0.2531 IR Inten -- 3.0126 1.6868 97.6064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.05 -0.11 0.05 -0.09 0.00 0.01 0.00 2 8 0.04 0.20 0.07 0.16 -0.06 0.10 -0.01 -0.04 -0.01 3 1 0.03 0.18 0.07 0.06 -0.16 0.35 0.16 0.92 0.33 4 8 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.05 0.02 0.01 -0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.03 0.00 0.00 8 1 0.00 -0.01 0.00 0.03 -0.05 0.01 -0.02 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 10 1 0.00 0.01 0.00 -0.02 0.07 0.00 0.00 0.02 0.01 11 1 0.01 0.00 0.00 0.04 0.01 0.01 0.02 -0.01 0.01 12 1 0.00 0.01 0.00 -0.01 0.06 0.00 0.01 0.01 0.00 13 6 -0.01 0.07 0.02 -0.19 0.02 -0.01 0.00 0.00 0.00 14 1 -0.24 0.25 -0.05 -0.32 0.00 0.05 -0.01 -0.02 0.02 15 1 0.02 0.17 0.06 -0.05 -0.04 0.12 0.01 0.01 0.01 16 1 0.22 0.14 0.17 -0.35 0.02 0.03 0.00 0.00 -0.02 17 6 -0.02 -0.07 -0.19 0.04 -0.09 -0.05 0.00 0.00 0.00 18 1 0.05 0.10 -0.10 0.15 -0.09 0.03 0.00 -0.03 -0.01 19 1 0.01 0.02 -0.25 0.05 -0.31 -0.22 0.00 -0.01 0.02 20 1 -0.05 -0.15 -0.41 0.19 -0.03 0.09 0.00 0.01 0.03 21 6 0.01 -0.14 0.12 0.06 0.11 -0.02 0.00 0.00 0.00 22 1 0.03 -0.35 0.28 0.18 0.00 0.04 0.01 0.03 -0.02 23 1 0.00 -0.05 0.21 0.13 0.37 -0.07 0.00 0.00 -0.02 24 1 -0.01 0.06 0.15 0.17 0.03 0.05 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 771.7496 923.6218 937.5086 Red. masses -- 3.6257 1.6104 1.6083 Frc consts -- 1.2723 0.8094 0.8328 IR Inten -- 2.0657 0.1800 0.6834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.04 -0.07 0.04 -0.07 2 8 0.12 0.03 -0.14 -0.01 -0.02 0.00 -0.03 0.00 0.01 3 1 0.11 0.04 -0.08 0.01 0.04 0.02 -0.04 -0.02 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.22 0.05 -0.09 0.01 -0.06 -0.02 0.15 0.00 -0.04 14 1 -0.31 0.05 -0.07 -0.26 0.13 -0.09 -0.10 -0.06 0.10 15 1 -0.18 0.03 -0.05 0.06 0.09 0.05 0.52 -0.14 0.27 16 1 -0.31 0.05 -0.07 0.26 0.01 0.15 -0.14 0.02 0.10 17 6 0.07 0.16 0.18 -0.01 0.02 0.14 -0.05 0.07 0.03 18 1 0.06 0.14 0.17 0.17 0.39 0.32 0.15 0.07 0.19 19 1 0.06 0.18 0.24 0.08 0.16 -0.04 -0.03 -0.24 -0.22 20 1 0.07 0.19 0.26 0.01 -0.09 -0.22 0.19 0.14 0.20 21 6 0.02 -0.25 0.07 0.01 0.07 -0.11 -0.06 -0.07 0.01 22 1 0.02 -0.31 0.12 -0.02 -0.23 0.15 0.15 -0.21 0.06 23 1 0.01 -0.29 0.10 -0.04 0.17 0.11 0.04 0.28 -0.08 24 1 0.01 -0.22 0.07 -0.04 0.50 -0.04 0.13 -0.27 0.11 22 23 24 A A A Frequencies -- 960.2815 969.6722 974.7479 Red. masses -- 1.2077 2.4225 3.6047 Frc consts -- 0.6562 1.3420 2.0179 IR Inten -- 0.2959 44.9616 52.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.11 0.02 -0.11 -0.03 -0.01 0.04 2 8 -0.01 0.00 0.01 -0.13 -0.03 0.17 0.05 0.01 -0.06 3 1 -0.01 0.01 0.01 -0.11 -0.04 0.06 0.04 -0.02 -0.03 4 8 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.22 -0.07 -0.01 5 6 0.00 0.00 0.00 0.01 0.06 0.00 0.04 0.28 0.00 6 1 0.00 0.01 0.00 0.05 0.12 0.00 0.19 0.51 0.01 7 1 0.00 0.00 0.00 0.02 0.03 0.00 0.09 0.09 0.00 8 1 0.00 0.00 0.00 0.02 0.02 0.00 0.09 0.09 0.01 9 6 0.00 0.00 0.00 0.04 -0.05 0.00 0.16 -0.21 0.01 10 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.11 -0.01 0.00 11 1 0.00 0.00 0.00 0.10 -0.08 0.01 0.45 -0.34 0.03 12 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.12 -0.02 0.02 13 6 0.01 0.08 0.01 -0.02 0.02 -0.09 0.00 -0.01 0.03 14 1 0.30 -0.20 0.14 -0.29 0.03 -0.02 0.10 -0.01 0.00 15 1 0.01 -0.16 -0.03 0.24 -0.05 0.14 -0.09 0.02 -0.05 16 1 -0.37 -0.02 -0.20 -0.21 0.05 0.04 0.07 -0.02 -0.01 17 6 0.05 -0.05 0.02 0.07 0.05 -0.03 -0.03 -0.02 0.01 18 1 -0.11 0.07 -0.09 -0.15 -0.27 -0.25 0.05 0.10 0.09 19 1 0.06 0.33 0.22 -0.01 0.07 0.25 0.00 -0.04 -0.10 20 1 -0.20 -0.16 -0.26 -0.03 0.14 0.26 0.01 -0.05 -0.09 21 6 -0.05 -0.03 -0.05 0.08 -0.04 -0.04 -0.02 0.01 0.02 22 1 0.14 -0.34 0.15 -0.11 -0.15 0.10 0.03 0.07 -0.05 23 1 0.02 0.37 0.00 -0.04 -0.29 0.17 0.02 0.09 -0.06 24 1 0.11 0.04 0.10 -0.11 0.36 -0.09 0.03 -0.13 0.03 25 26 27 A A A Frequencies -- 1042.0134 1052.0254 1140.0663 Red. masses -- 1.3977 1.4123 1.4910 Frc consts -- 0.8941 0.9209 1.1418 IR Inten -- 4.4628 1.3256 24.6792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.01 -0.06 -0.02 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 3 1 -0.06 -0.06 0.22 0.00 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.06 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.43 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.33 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.34 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.33 -0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.24 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.32 0.04 13 6 0.01 -0.03 0.11 -0.01 -0.09 -0.02 0.00 0.00 0.00 14 1 0.36 0.01 -0.03 -0.28 0.15 -0.12 0.00 0.00 0.00 15 1 -0.34 0.09 -0.19 0.01 0.12 0.03 0.00 0.00 0.00 16 1 0.33 -0.07 -0.06 0.31 0.00 0.17 0.00 0.00 0.00 17 6 0.00 0.08 -0.04 0.11 0.03 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.19 -0.09 -0.17 -0.20 -0.25 0.00 0.00 0.00 19 1 -0.06 -0.16 0.01 0.02 0.22 0.37 0.00 0.00 0.01 20 1 0.10 0.21 0.34 -0.13 0.07 0.13 0.00 0.00 0.00 21 6 -0.01 -0.05 -0.08 -0.10 0.04 0.02 0.00 0.00 0.00 22 1 0.03 -0.38 0.19 0.15 0.06 -0.07 0.00 0.00 0.00 23 1 -0.03 0.12 0.11 0.04 0.40 -0.19 0.00 0.00 0.00 24 1 0.02 0.23 0.02 0.12 -0.32 0.10 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1173.6688 1203.5928 1205.8696 Red. masses -- 1.2174 1.4511 1.4896 Frc consts -- 0.9880 1.2386 1.2762 IR Inten -- 0.0839 31.5840 20.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.03 -0.05 -0.11 0.04 -0.06 2 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.04 3 1 0.01 0.00 -0.02 -0.16 -0.12 0.42 -0.19 -0.15 0.49 4 8 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 0.06 5 6 -0.01 0.00 0.10 -0.01 0.00 0.08 0.00 0.01 -0.06 6 1 0.02 -0.01 -0.21 0.02 0.00 -0.17 0.00 0.03 0.13 7 1 0.20 0.42 -0.12 0.17 0.33 -0.10 -0.12 -0.28 0.08 8 1 -0.17 -0.41 -0.13 -0.15 -0.33 -0.12 0.12 0.26 0.10 9 6 0.01 0.00 -0.10 0.00 0.00 0.08 0.00 0.01 -0.07 10 1 -0.38 0.25 0.10 0.30 -0.18 -0.09 -0.27 0.16 0.08 11 1 -0.02 0.01 0.22 0.03 -0.02 -0.16 -0.02 0.01 0.14 12 1 0.37 -0.26 0.15 -0.29 0.19 -0.12 0.26 -0.18 0.11 13 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 14 1 0.00 0.00 0.00 0.04 -0.01 0.01 0.06 -0.02 0.01 15 1 0.00 0.00 0.00 0.09 -0.01 0.05 0.10 -0.01 0.05 16 1 0.00 0.00 0.00 0.07 0.00 0.03 0.09 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.05 -0.03 0.03 18 1 0.00 0.00 0.00 -0.06 0.07 -0.03 -0.06 0.08 -0.04 19 1 0.00 -0.01 -0.01 0.04 0.16 0.12 0.05 0.19 0.15 20 1 0.01 0.00 0.00 -0.09 -0.06 -0.07 -0.11 -0.07 -0.08 21 6 0.00 0.00 0.00 0.04 0.00 0.03 0.05 0.00 0.03 22 1 0.00 0.00 0.00 -0.07 0.08 -0.01 -0.08 0.10 -0.02 23 1 0.00 0.01 0.00 0.00 -0.20 0.03 0.00 -0.24 0.03 24 1 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.07 -0.05 -0.06 31 32 33 A A A Frequencies -- 1231.4954 1262.9291 1271.4464 Red. masses -- 4.1827 2.9483 2.6178 Frc consts -- 3.7374 2.7707 2.4933 IR Inten -- 108.9976 60.6120 18.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.17 -0.05 0.31 0.07 0.32 0.09 2 8 0.00 0.00 0.00 0.05 0.01 -0.08 -0.01 -0.03 0.00 3 1 -0.01 -0.04 0.01 0.02 0.00 0.01 0.00 0.01 0.00 4 8 -0.09 0.34 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 -0.41 0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 7 1 -0.19 0.13 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 -0.14 0.21 -0.04 0.00 0.01 0.01 0.00 0.01 0.00 9 6 0.11 -0.22 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.29 -0.03 0.00 0.02 0.00 -0.01 0.00 0.00 11 1 0.41 -0.33 0.05 0.03 -0.02 0.00 -0.02 0.01 0.00 12 1 0.07 0.24 0.06 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.05 0.02 -0.10 -0.02 -0.12 -0.03 14 1 0.01 0.01 -0.01 -0.25 -0.12 0.11 -0.25 0.20 -0.20 15 1 -0.01 0.01 0.00 0.33 -0.07 0.16 0.00 0.30 0.06 16 1 0.03 0.00 0.00 -0.19 0.09 0.19 0.24 0.01 0.24 17 6 0.00 -0.01 0.01 0.06 0.03 -0.08 -0.01 -0.08 0.00 18 1 0.00 0.02 0.01 -0.12 -0.29 -0.24 -0.13 0.01 -0.10 19 1 0.01 0.02 -0.01 -0.07 -0.15 0.15 0.06 0.00 -0.21 20 1 0.01 -0.02 -0.03 -0.14 0.07 0.12 -0.09 -0.20 -0.36 21 6 0.00 0.00 0.00 0.05 -0.01 -0.09 -0.03 -0.07 -0.05 22 1 0.00 0.00 0.00 -0.16 -0.13 0.10 0.08 -0.38 0.18 23 1 0.00 -0.02 0.00 -0.05 0.05 0.23 -0.06 -0.03 0.15 24 1 0.01 -0.03 0.00 -0.03 0.39 -0.04 0.15 -0.09 0.11 34 35 36 A A A Frequencies -- 1285.3734 1384.2109 1392.5724 Red. masses -- 1.6323 1.2152 1.3404 Frc consts -- 1.5890 1.3718 1.5315 IR Inten -- 8.6994 7.8923 19.9813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.02 0.02 -0.02 -0.05 -0.02 2 8 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 -0.16 -0.11 0.40 0.02 0.02 -0.04 4 8 0.13 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.13 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.18 0.46 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 7 1 0.16 -0.31 -0.08 0.00 -0.01 0.01 -0.01 0.01 0.00 8 1 0.14 -0.32 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 9 6 -0.11 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.32 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.39 -0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.31 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.09 -0.01 0.02 0.00 0.02 0.01 14 1 0.00 0.00 0.00 -0.40 0.17 0.01 0.01 -0.03 0.04 15 1 -0.01 0.00 0.00 -0.31 0.10 -0.30 0.00 -0.09 -0.01 16 1 0.00 0.00 0.00 -0.43 -0.07 -0.07 0.03 0.00 -0.05 17 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.03 0.08 0.09 18 1 0.00 0.00 0.00 -0.05 -0.17 -0.04 -0.22 -0.35 -0.18 19 1 0.00 -0.01 -0.01 0.01 -0.14 -0.13 0.05 -0.33 -0.25 20 1 0.00 0.00 0.00 0.03 -0.04 -0.17 -0.11 -0.09 -0.39 21 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.10 -0.02 22 1 0.01 0.00 0.00 0.04 0.13 -0.13 0.04 -0.26 0.25 23 1 0.00 0.01 0.00 0.04 0.17 -0.04 -0.10 -0.34 0.02 24 1 0.00 0.00 0.00 0.00 0.16 0.06 0.07 -0.37 -0.07 37 38 39 A A A Frequencies -- 1411.3928 1430.0773 1465.5114 Red. masses -- 1.3914 1.4007 1.1179 Frc consts -- 1.6330 1.6877 1.4146 IR Inten -- 33.3473 18.1029 0.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.05 0.11 -0.03 0.04 0.00 0.00 0.00 2 8 -0.02 0.01 -0.03 -0.02 0.02 -0.03 0.00 0.00 0.00 3 1 -0.14 -0.09 0.33 -0.18 -0.13 0.44 0.00 0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 6 1 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.26 -0.34 -0.02 7 1 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.37 0.11 8 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.37 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 10 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.21 -0.31 -0.09 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.39 -0.15 0.02 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.19 -0.32 0.12 13 6 0.01 0.01 -0.02 -0.11 0.03 -0.05 0.00 -0.01 0.00 14 1 -0.12 -0.02 0.05 0.28 -0.18 0.01 0.03 0.02 -0.03 15 1 -0.06 0.01 -0.07 0.26 -0.12 0.26 0.01 0.05 0.02 16 1 -0.11 0.02 0.04 0.32 0.09 0.07 -0.03 0.00 0.01 17 6 -0.04 -0.04 -0.07 -0.03 0.03 0.02 0.00 0.00 0.00 18 1 0.27 0.13 0.20 0.04 -0.27 0.02 0.05 -0.01 0.03 19 1 -0.09 0.18 0.23 -0.01 -0.09 -0.07 -0.03 -0.06 0.05 20 1 0.17 0.08 0.24 0.16 -0.04 -0.22 -0.06 -0.01 -0.03 21 6 -0.03 0.10 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.01 22 1 0.15 -0.28 0.21 0.17 0.14 -0.19 0.03 -0.02 0.01 23 1 -0.15 -0.33 0.11 0.01 0.11 -0.01 0.02 -0.01 -0.06 24 1 0.24 -0.35 0.07 0.11 0.21 0.16 -0.04 0.01 -0.02 40 41 42 A A A Frequencies -- 1472.5462 1485.3617 1488.2964 Red. masses -- 1.0474 1.0460 1.0434 Frc consts -- 1.3382 1.3598 1.3618 IR Inten -- 0.0870 0.5399 0.7191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 6 1 0.03 0.04 0.02 -0.01 0.01 0.14 -0.04 -0.02 0.20 7 1 0.00 0.05 -0.01 -0.04 0.11 -0.01 -0.06 0.11 0.00 8 1 0.01 0.03 0.01 0.07 -0.06 0.04 0.09 -0.13 0.04 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.02 0.03 0.01 -0.04 0.07 0.02 0.00 0.12 -0.02 11 1 -0.03 0.01 -0.01 -0.06 0.02 -0.04 -0.04 0.02 -0.12 12 1 -0.02 0.02 -0.01 -0.04 0.02 -0.03 0.00 -0.05 -0.01 13 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.04 14 1 0.26 0.05 -0.14 0.14 -0.01 -0.05 0.02 0.36 -0.28 15 1 0.05 0.43 0.12 0.01 0.24 0.05 0.16 -0.07 0.17 16 1 -0.25 0.02 0.16 -0.14 0.03 0.13 -0.03 -0.16 -0.42 17 6 -0.02 0.02 -0.01 0.03 0.01 -0.01 0.01 0.02 -0.02 18 1 0.24 -0.30 0.15 0.04 0.22 0.04 0.17 0.00 0.12 19 1 -0.09 0.04 0.24 -0.08 -0.33 0.09 -0.11 -0.22 0.21 20 1 0.19 -0.05 -0.22 -0.42 0.01 0.06 -0.21 -0.03 -0.09 21 6 0.02 0.01 0.02 -0.03 0.01 0.02 0.01 -0.01 -0.02 22 1 -0.18 -0.10 0.16 0.46 -0.07 -0.07 -0.18 0.11 -0.05 23 1 0.10 0.14 -0.18 0.03 -0.27 -0.32 -0.08 0.08 0.30 24 1 -0.27 -0.11 -0.24 -0.02 0.24 0.07 0.18 -0.09 0.10 43 44 45 A A A Frequencies -- 1493.8037 1498.1237 1499.9030 Red. masses -- 1.0561 1.1441 1.0674 Frc consts -- 1.3885 1.5128 1.4148 IR Inten -- 0.3454 1.3560 3.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.03 0.00 -0.07 0.01 0.01 0.02 0.00 6 1 0.07 0.14 0.44 0.29 0.35 -0.06 -0.05 -0.07 -0.04 7 1 -0.25 0.34 0.03 -0.12 0.23 -0.01 -0.01 -0.10 0.04 8 1 0.09 -0.15 0.03 -0.18 0.33 -0.04 -0.03 -0.07 -0.04 9 6 -0.02 0.02 0.03 -0.05 0.06 -0.02 0.00 -0.01 0.02 10 1 0.05 0.19 -0.05 0.07 -0.42 0.00 0.04 0.25 -0.05 11 1 0.17 -0.05 -0.43 0.38 -0.13 0.19 -0.08 0.03 -0.28 12 1 0.02 -0.41 -0.02 0.07 -0.19 0.05 0.02 -0.11 0.01 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 14 1 -0.10 -0.14 0.15 0.11 0.10 -0.12 0.28 -0.01 -0.10 15 1 -0.08 -0.11 -0.10 0.06 0.15 0.08 0.03 0.42 0.10 16 1 0.10 0.05 0.11 -0.12 -0.03 -0.05 -0.26 0.04 0.19 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 18 1 0.01 -0.06 0.00 -0.05 0.04 -0.03 -0.24 0.11 -0.16 19 1 0.01 0.09 0.00 0.02 0.00 -0.05 0.13 0.12 -0.28 20 1 0.11 -0.01 -0.03 -0.02 0.01 0.04 0.08 0.05 0.16 21 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 22 1 -0.01 -0.02 0.02 0.04 0.05 -0.06 -0.07 0.12 -0.09 23 1 0.02 0.02 -0.06 -0.05 -0.05 0.10 -0.10 -0.01 0.28 24 1 -0.06 0.00 -0.04 0.11 0.02 0.09 0.23 -0.06 0.15 46 47 48 A A A Frequencies -- 1504.6561 1505.8208 1511.3537 Red. masses -- 1.0500 1.0492 1.1337 Frc consts -- 1.4006 1.4017 1.5258 IR Inten -- 14.6798 12.3430 2.9236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.08 -0.03 0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 3 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.10 -0.07 0.24 4 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 0.03 0.01 -0.03 -0.03 0.00 -0.02 0.01 0.00 -0.01 6 1 0.00 0.05 0.41 -0.17 -0.17 0.25 0.00 0.02 0.14 7 1 -0.36 0.14 0.15 0.25 0.18 -0.20 -0.11 0.05 0.04 8 1 -0.02 -0.31 -0.12 0.40 -0.09 0.31 0.00 -0.10 -0.03 9 6 -0.01 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.01 10 1 0.16 -0.16 -0.09 -0.29 -0.27 0.22 -0.11 -0.07 0.07 11 1 -0.19 0.06 0.40 0.18 -0.06 0.21 0.04 -0.01 0.07 12 1 0.17 0.40 0.18 -0.25 -0.01 -0.22 -0.09 0.02 -0.07 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 14 1 0.03 -0.08 0.05 0.04 -0.06 0.03 0.04 0.10 -0.11 15 1 -0.04 0.07 -0.03 -0.03 0.09 -0.02 0.11 -0.03 0.11 16 1 -0.03 0.04 0.13 -0.04 0.03 0.11 0.01 -0.04 -0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 18 1 -0.01 -0.03 -0.01 -0.03 -0.03 -0.02 -0.23 0.31 -0.14 19 1 0.02 0.04 -0.02 0.03 0.06 -0.04 0.09 -0.07 -0.30 20 1 0.05 0.00 -0.01 0.07 0.00 -0.01 -0.15 0.06 0.26 21 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 22 1 -0.04 0.05 -0.04 -0.04 0.06 -0.05 -0.22 -0.14 0.21 23 1 -0.04 0.01 0.12 -0.04 0.00 0.14 0.11 0.23 -0.19 24 1 0.08 -0.02 0.05 0.10 -0.02 0.07 -0.28 -0.16 -0.27 49 50 51 A A A Frequencies -- 1521.7402 1522.0221 3021.1215 Red. masses -- 1.0566 1.0703 1.0341 Frc consts -- 1.4416 1.4608 5.5607 IR Inten -- 3.2298 5.3879 37.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.00 0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.01 0.05 0.03 0.02 -0.06 0.00 0.00 0.00 4 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 0.00 6 1 -0.07 -0.09 0.04 -0.03 -0.02 0.10 0.17 -0.12 0.02 7 1 0.32 0.20 -0.24 -0.09 -0.01 0.05 -0.20 -0.08 -0.39 8 1 0.31 0.17 0.30 0.00 -0.13 -0.04 -0.26 -0.07 0.33 9 6 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 0.00 10 1 0.42 0.02 -0.27 -0.08 0.02 0.05 0.25 0.07 0.44 11 1 -0.12 0.04 0.00 -0.01 0.00 0.01 -0.09 -0.21 0.00 12 1 0.38 0.03 0.32 -0.07 0.03 -0.06 0.31 0.06 -0.41 13 6 -0.01 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 14 1 0.01 0.06 -0.05 -0.01 0.29 -0.22 0.00 0.00 0.00 15 1 0.04 -0.01 0.04 0.14 -0.04 0.13 0.00 0.00 0.00 16 1 -0.01 -0.03 -0.07 -0.07 -0.13 -0.33 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 18 1 -0.07 0.02 -0.05 -0.11 -0.17 -0.09 0.00 0.00 0.00 19 1 0.04 0.05 -0.09 0.10 0.36 -0.12 -0.01 0.00 0.00 20 1 0.05 0.01 0.05 0.39 0.02 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 22 1 0.03 -0.04 0.03 0.34 -0.09 -0.02 0.00 0.00 0.00 23 1 0.03 0.00 -0.09 0.02 -0.23 -0.24 0.00 0.00 0.00 24 1 -0.06 0.01 -0.05 -0.04 0.19 0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3027.0892 3049.2154 3052.9107 Red. masses -- 1.0355 1.0344 1.0346 Frc consts -- 5.5906 5.6667 5.6811 IR Inten -- 64.8657 20.8500 18.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.19 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.11 0.46 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.09 -0.39 0.01 0.00 -0.01 -0.01 0.00 0.01 9 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.22 0.05 0.37 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.05 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.10 0.12 15 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.11 0.02 -0.13 16 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.15 0.05 17 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.03 18 1 0.00 0.00 0.00 0.21 0.04 -0.26 -0.28 -0.05 0.34 19 1 0.01 0.00 0.00 -0.33 0.07 -0.10 0.44 -0.10 0.14 20 1 0.00 0.00 0.00 0.02 -0.30 0.11 -0.02 0.41 -0.15 21 6 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 -0.01 22 1 0.00 0.00 0.00 -0.10 -0.24 -0.32 -0.07 -0.17 -0.21 23 1 0.00 0.00 0.00 0.50 -0.09 0.15 0.35 -0.06 0.10 24 1 0.00 0.00 0.00 -0.28 -0.08 0.35 -0.19 -0.05 0.23 55 56 57 A A A Frequencies -- 3063.7793 3075.6273 3081.6357 Red. masses -- 1.0347 1.1039 1.1058 Frc consts -- 5.7226 6.1526 6.1872 IR Inten -- 12.7112 65.1538 3.5739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 -0.08 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 7 1 0.00 0.00 0.00 -0.17 -0.08 -0.31 0.28 0.11 0.50 8 1 0.00 0.00 0.00 0.24 0.07 -0.28 -0.39 -0.10 0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.05 10 1 0.00 0.00 0.00 -0.31 -0.09 -0.51 -0.19 -0.06 -0.31 11 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.37 0.08 -0.46 0.23 0.05 -0.28 13 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.34 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.37 -0.08 0.42 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.52 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.11 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3119.6251 3126.4442 3130.5939 Red. masses -- 1.1020 1.1017 1.1032 Frc consts -- 6.3186 6.3447 6.3702 IR Inten -- 5.9858 38.8047 9.4042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 14 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 15 1 0.01 0.00 -0.01 0.07 0.01 -0.08 -0.10 -0.02 0.11 16 1 0.00 0.02 -0.01 -0.01 0.07 -0.02 0.01 -0.19 0.06 17 6 -0.04 0.01 0.01 0.08 -0.01 -0.02 0.01 -0.07 0.06 18 1 0.19 0.04 -0.24 -0.36 -0.07 0.47 0.27 0.04 -0.32 19 1 0.31 -0.07 0.10 -0.59 0.12 -0.20 -0.31 0.05 -0.09 20 1 -0.01 -0.03 0.01 0.01 0.09 -0.04 -0.04 0.74 -0.25 21 6 0.08 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 -0.02 22 1 -0.03 -0.13 -0.17 -0.03 -0.10 -0.12 0.03 0.09 0.10 23 1 -0.60 0.12 -0.19 -0.31 0.06 -0.10 0.02 0.00 0.00 24 1 -0.34 -0.10 0.45 -0.15 -0.05 0.20 -0.06 -0.02 0.07 61 62 63 A A A Frequencies -- 3134.4134 3140.6426 3141.6391 Red. masses -- 1.1029 1.1026 1.1024 Frc consts -- 6.3843 6.4075 6.4108 IR Inten -- 4.8975 29.2769 38.1813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.04 -0.02 -0.09 0.02 -0.02 0.02 0.08 14 1 0.07 0.19 0.22 0.09 0.25 0.33 -0.15 -0.39 -0.47 15 1 -0.22 -0.05 0.24 0.24 0.03 -0.27 0.41 0.09 -0.45 16 1 0.01 -0.05 0.01 -0.05 0.74 -0.26 0.00 0.01 0.01 17 6 0.00 -0.01 0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 18 1 0.03 0.00 -0.04 0.10 0.01 -0.12 0.09 0.01 -0.11 19 1 -0.03 0.00 -0.01 -0.04 0.01 -0.01 0.03 -0.01 0.01 20 1 0.00 0.09 -0.03 -0.01 0.18 -0.06 -0.01 0.10 -0.03 21 6 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.01 0.04 22 1 -0.17 -0.45 -0.55 0.00 0.01 0.01 -0.08 -0.20 -0.25 23 1 -0.16 0.04 -0.03 0.04 -0.01 0.01 -0.04 0.01 0.00 24 1 0.29 0.09 -0.35 0.02 0.01 -0.03 0.17 0.05 -0.20 64 65 66 A A A Frequencies -- 3152.7315 3154.1489 3756.8349 Red. masses -- 1.0998 1.0995 1.0664 Frc consts -- 6.4405 6.4449 8.8678 IR Inten -- 9.6588 15.0875 381.4478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.25 0.25 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.76 -0.52 0.08 0.19 -0.13 0.02 0.00 0.00 0.00 7 1 0.08 0.04 0.18 0.02 0.01 0.04 0.00 0.00 0.00 8 1 0.11 0.04 -0.16 0.03 0.01 -0.04 0.00 0.00 0.00 9 6 0.01 0.02 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.04 0.09 0.02 0.17 0.00 0.00 0.00 11 1 -0.09 -0.21 0.00 0.37 0.85 0.02 0.00 0.00 0.00 12 1 -0.03 0.00 0.04 0.11 0.01 -0.16 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 120.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 557.656572052.834122206.37147 X 0.99999 0.00198 -0.00382 Y -0.00192 0.99988 0.01560 Z 0.00385 -0.01559 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15532 0.04219 0.03926 Rotational constants (GHZ): 3.23630 0.87915 0.81797 Zero-point vibrational energy 574182.7 (Joules/Mol) 137.23295 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.36 45.86 71.58 108.16 115.55 (Kelvin) 186.27 294.11 309.80 375.83 400.03 422.06 498.78 504.79 607.48 617.32 679.65 685.79 922.22 1110.37 1328.88 1348.86 1381.63 1395.14 1402.44 1499.22 1513.63 1640.30 1688.65 1731.70 1734.98 1771.84 1817.07 1829.33 1849.36 1991.57 2003.60 2030.68 2057.56 2108.54 2118.66 2137.10 2141.32 2149.25 2155.46 2158.02 2164.86 2166.54 2174.50 2189.44 2189.85 4346.71 4355.30 4387.14 4392.45 4408.09 4425.14 4433.78 4488.44 4498.25 4504.22 4509.72 4518.68 4520.11 4536.07 4538.11 5405.24 Zero-point correction= 0.218695 (Hartree/Particle) Thermal correction to Energy= 0.231324 Thermal correction to Enthalpy= 0.232268 Thermal correction to Gibbs Free Energy= 0.178028 Sum of electronic and zero-point Energies= -388.460513 Sum of electronic and thermal Energies= -388.447883 Sum of electronic and thermal Enthalpies= -388.446939 Sum of electronic and thermal Free Energies= -388.501179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.158 42.487 114.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.314 Vibrational 143.381 36.525 44.579 Vibration 1 0.593 1.986 7.048 Vibration 2 0.594 1.983 5.709 Vibration 3 0.595 1.978 4.827 Vibration 4 0.599 1.966 4.013 Vibration 5 0.600 1.963 3.883 Vibration 6 0.612 1.924 2.954 Vibration 7 0.640 1.834 2.093 Vibration 8 0.645 1.818 1.998 Vibration 9 0.669 1.744 1.654 Vibration 10 0.679 1.714 1.546 Vibration 11 0.688 1.686 1.455 Vibration 12 0.725 1.582 1.181 Vibration 13 0.728 1.574 1.162 Vibration 14 0.785 1.422 0.884 Vibration 15 0.790 1.407 0.862 Vibration 16 0.829 1.311 0.731 Vibration 17 0.833 1.302 0.719 Q Log10(Q) Ln(Q) Total Bot 0.129710D-81 -81.887025 -188.551844 Total V=0 0.507347D+19 18.705305 43.070556 Vib (Bot) 0.440633D-95 -95.355923 -219.565126 Vib (Bot) 1 0.127609D+02 1.105883 2.546389 Vib (Bot) 2 0.649520D+01 0.812592 1.871063 Vib (Bot) 3 0.415532D+01 0.618605 1.424390 Vib (Bot) 4 0.274159D+01 0.438003 1.008539 Vib (Bot) 5 0.256422D+01 0.408955 0.941654 Vib (Bot) 6 0.157492D+01 0.197258 0.454203 Vib (Bot) 7 0.973788D+00 -0.011536 -0.026562 Vib (Bot) 8 0.920429D+00 -0.036010 -0.082915 Vib (Bot) 9 0.743133D+00 -0.128934 -0.296881 Vib (Bot) 10 0.692214D+00 -0.159760 -0.367860 Vib (Bot) 11 0.650701D+00 -0.186618 -0.429704 Vib (Bot) 12 0.533356D+00 -0.272983 -0.628567 Vib (Bot) 13 0.525579D+00 -0.279362 -0.643256 Vib (Bot) 14 0.415161D+00 -0.381784 -0.879090 Vib (Bot) 15 0.406395D+00 -0.391052 -0.900430 Vib (Bot) 16 0.356354D+00 -0.448118 -1.031830 Vib (Bot) 17 0.351888D+00 -0.453596 -1.044442 Vib (V=0) 0.172349D+06 5.236408 12.057274 Vib (V=0) 1 0.132707D+02 1.122895 2.585561 Vib (V=0) 2 0.701441D+01 0.845991 1.947967 Vib (V=0) 3 0.468529D+01 0.670737 1.544429 Vib (V=0) 4 0.328681D+01 0.516775 1.189919 Vib (V=0) 5 0.311251D+01 0.493111 1.135430 Vib (V=0) 6 0.215238D+01 0.332919 0.766575 Vib (V=0) 7 0.159465D+01 0.202666 0.466656 Vib (V=0) 8 0.154747D+01 0.189622 0.436620 Vib (V=0) 9 0.139568D+01 0.144786 0.333383 Vib (V=0) 10 0.135391D+01 0.131589 0.302996 Vib (V=0) 11 0.132062D+01 0.120777 0.278099 Vib (V=0) 12 0.123107D+01 0.090284 0.207886 Vib (V=0) 13 0.122542D+01 0.088285 0.203283 Vib (V=0) 14 0.114989D+01 0.060657 0.139667 Vib (V=0) 15 0.114433D+01 0.058550 0.134816 Vib (V=0) 16 0.111399D+01 0.046883 0.107951 Vib (V=0) 17 0.111141D+01 0.045875 0.105632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517430D+08 7.713851 17.761799 Rotational 0.568913D+06 5.755046 13.251483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000099 0.000000153 0.000000114 2 8 -0.000000222 0.000000503 0.000000214 3 1 0.000000205 0.000000361 -0.000000336 4 8 0.000000007 -0.000000109 -0.000000093 5 6 0.000000089 -0.000000139 0.000000380 6 1 0.000000129 0.000000095 0.000000606 7 1 0.000000128 -0.000000407 0.000000514 8 1 0.000000085 0.000000177 0.000000401 9 6 -0.000000131 -0.000000240 -0.000000415 10 1 -0.000000049 -0.000000650 -0.000000317 11 1 -0.000000169 -0.000000280 -0.000000758 12 1 -0.000000100 -0.000000040 -0.000000428 13 6 0.000000039 0.000000482 0.000000167 14 1 -0.000000069 0.000000738 -0.000000186 15 1 0.000000050 0.000000254 0.000000090 16 1 0.000000100 0.000000701 0.000000430 17 6 0.000000089 -0.000000274 0.000000437 18 1 0.000000154 -0.000000434 0.000000391 19 1 0.000000062 -0.000000411 0.000000314 20 1 0.000000172 -0.000000017 0.000000756 21 6 -0.000000095 -0.000000046 -0.000000441 22 1 -0.000000177 0.000000206 -0.000000727 23 1 -0.000000154 -0.000000286 -0.000000561 24 1 -0.000000041 -0.000000338 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000758 RMS 0.000000340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000252 RMS 0.000000044 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 --- 0.00006 0.00205 0.00250 0.00314 0.00348 Eigenvalues --- 0.00369 0.00501 0.00764 0.00837 0.01097 Eigenvalues --- 0.02104 0.02668 0.04197 0.04401 0.04415 Eigenvalues --- 0.04477 0.04558 0.04593 0.04630 0.06316 Eigenvalues --- 0.06373 0.06384 0.06437 0.06547 0.06697 Eigenvalues --- 0.11943 0.11983 0.12171 0.12350 0.12602 Eigenvalues --- 0.12966 0.13808 0.14001 0.14595 0.14667 Eigenvalues --- 0.14829 0.15636 0.17966 0.18058 0.18106 Eigenvalues --- 0.18699 0.19124 0.19889 0.20132 0.28286 Eigenvalues --- 0.29039 0.30847 0.32835 0.32882 0.33134 Eigenvalues --- 0.33270 0.33793 0.34000 0.34011 0.34203 Eigenvalues --- 0.34319 0.34337 0.34706 0.34771 0.34848 Eigenvalues --- 0.34944 0.34962 0.39438 0.40387 0.41195 Eigenvalues --- 0.51910 Angle between quadratic step and forces= 82.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00000 0.00000 0.00000 0.00000 2.69071 R2 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R3 2.88530 0.00000 0.00000 0.00000 0.00000 2.88530 R4 2.88350 0.00000 0.00000 0.00000 0.00000 2.88350 R5 1.82732 0.00000 0.00000 0.00000 0.00000 1.82732 R6 3.62372 0.00000 0.00000 0.00001 0.00001 3.62373 R7 2.66502 0.00000 0.00000 0.00000 0.00000 2.66502 R8 2.65988 0.00000 0.00000 0.00000 0.00000 2.65988 R9 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R10 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R13 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R14 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R15 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R16 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R20 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R21 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R22 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R23 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.84629 0.00000 0.00000 0.00000 0.00000 1.84629 A2 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A3 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A4 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A7 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 A8 1.83591 0.00000 0.00000 0.00002 0.00002 1.83592 A9 2.38212 0.00000 0.00000 0.00011 0.00011 2.38223 A10 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 A11 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A12 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A13 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A14 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A15 1.90863 0.00000 0.00000 0.00000 0.00000 1.90864 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A18 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A19 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A20 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A21 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A22 1.90806 0.00000 0.00000 0.00000 0.00000 1.90806 A23 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A24 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A27 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A28 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A29 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A33 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.91901 0.00000 0.00000 0.00000 0.00000 1.91901 A36 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A37 1.93915 0.00000 0.00000 0.00000 0.00000 1.93915 A38 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A39 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A40 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A41 2.91360 0.00000 0.00000 -0.00004 -0.00004 2.91356 A42 3.31864 0.00000 0.00000 0.00001 0.00001 3.31865 D1 -3.06310 0.00000 0.00000 0.00002 0.00002 -3.06308 D2 1.13719 0.00000 0.00000 0.00002 0.00002 1.13721 D3 -0.97829 0.00000 0.00000 0.00002 0.00002 -0.97827 D4 1.04462 0.00000 0.00000 0.00000 0.00000 1.04462 D5 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D6 -1.03678 0.00000 0.00000 0.00000 0.00000 -1.03678 D7 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D8 -1.06460 0.00000 0.00000 0.00000 0.00000 -1.06460 D9 1.03537 0.00000 0.00000 0.00000 0.00000 1.03537 D10 -1.02657 0.00000 0.00000 0.00000 0.00000 -1.02657 D11 1.07524 0.00000 0.00000 0.00000 0.00000 1.07524 D12 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D13 3.09374 0.00000 0.00000 -0.00001 -0.00001 3.09374 D14 -1.09541 0.00000 0.00000 0.00000 0.00000 -1.09542 D15 0.99497 0.00000 0.00000 -0.00001 -0.00001 0.99497 D16 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 -1.03527 0.00000 0.00000 0.00000 0.00000 -1.03527 D19 -1.08127 0.00000 0.00000 0.00000 0.00000 -1.08128 D20 1.01276 0.00000 0.00000 0.00000 0.00000 1.01275 D21 3.10314 0.00000 0.00000 0.00000 0.00000 3.10313 D22 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D23 1.07789 0.00000 0.00000 0.00000 0.00000 1.07789 D24 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D25 1.02078 0.00000 0.00000 0.00000 0.00000 1.02078 D26 3.10844 0.00000 0.00000 0.00000 0.00000 3.10843 D27 -1.08289 0.00000 0.00000 0.00000 0.00000 -1.08289 D28 -3.11907 0.00000 0.00000 0.00000 0.00000 -3.11907 D29 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03142 D30 1.06044 0.00000 0.00000 0.00000 0.00000 1.06044 D31 -1.86493 0.00000 0.00000 0.00008 0.00008 -1.86485 D32 1.76664 0.00000 0.00000 -0.00027 -0.00028 1.76637 D33 0.34529 0.00000 0.00000 -0.00025 -0.00025 0.34504 D34 2.43280 0.00000 0.00000 -0.00026 -0.00026 2.43255 D35 -1.73739 0.00000 0.00000 -0.00026 -0.00026 -1.73765 D36 3.10468 0.00000 0.00000 0.00001 0.00001 3.10469 D37 -1.09099 0.00000 0.00000 0.00001 0.00001 -1.09098 D38 1.02200 0.00000 0.00000 0.00001 0.00001 1.02201 D39 -2.63691 0.00000 0.00000 0.00033 0.00033 -2.63658 D40 -0.55151 0.00000 0.00000 0.00033 0.00033 -0.55117 D41 1.53502 0.00000 0.00000 0.00033 0.00033 1.53535 D42 1.05476 0.00000 0.00000 -0.00001 -0.00001 1.05475 D43 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D44 -1.05650 0.00000 0.00000 0.00000 0.00000 -1.05650 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 698 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 16 16:47:08 2016.