Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391049/Gau-2122760.inp" -scrdir="/scratch/webmo-1704971/391049/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2122761. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C4H12O2 ethanol dimer --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 4 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 O 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 12 D13 0 H 11 B16 10 A15 12 D14 0 H 10 B17 11 A16 12 D15 0 Variables: B1 1.4173 B2 0.97098 B3 1.09048 B4 1.09 B5 1.09 B6 1.09 B7 1.09694 B8 1.09686 B9 3.62162 B10 1.43198 B11 1.08815 B12 1.09 B13 1.09 B14 1.09 B15 1.0932 B16 1.09321 B17 0.96292 A1 108.61745 A2 107.41127 A3 109.47122 A4 109.47122 A5 109.47122 A6 112.11713 A7 112.12436 A8 46.95517 A9 115.79126 A10 106.50557 A11 109.47122 A12 109.47122 A13 109.47122 A14 111.53076 A15 111.18085 A16 109.09655 D1 -179.28248 D2 29.30767 D3 149.30767 D4 -90.69233 D5 -60.45625 D6 61.88284 D7 -3.6048 D8 -66.48756 D9 -35.72107 D10 -144.78976 D11 -24.78976 D12 95.21024 D13 118.49472 D14 -118.60038 D15 -179.02477 6 tetrahedral angles replaced. Add virtual bond connecting atoms O10 and H3 Dist= 3.56D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4173 estimate D2E/DX2 ! ! R2 R(1,4) 1.0905 estimate D2E/DX2 ! ! R3 R(1,8) 1.0969 estimate D2E/DX2 ! ! R4 R(1,9) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 0.971 estimate D2E/DX2 ! ! R6 R(3,10) 1.8829 estimate D2E/DX2 ! ! R7 R(4,5) 1.09 estimate D2E/DX2 ! ! R8 R(4,6) 1.09 estimate D2E/DX2 ! ! R9 R(4,7) 1.09 estimate D2E/DX2 ! ! R10 R(10,11) 1.432 estimate D2E/DX2 ! ! R11 R(10,18) 0.9629 estimate D2E/DX2 ! ! R12 R(11,12) 1.0881 estimate D2E/DX2 ! ! R13 R(11,16) 1.0932 estimate D2E/DX2 ! ! R14 R(11,17) 1.0932 estimate D2E/DX2 ! ! R15 R(12,13) 1.09 estimate D2E/DX2 ! ! R16 R(12,14) 1.09 estimate D2E/DX2 ! ! R17 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.4113 estimate D2E/DX2 ! ! A2 A(2,1,8) 112.1171 estimate D2E/DX2 ! ! A3 A(2,1,9) 112.1244 estimate D2E/DX2 ! ! A4 A(4,1,8) 108.2733 estimate D2E/DX2 ! ! A5 A(4,1,9) 108.2768 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.4985 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6174 estimate D2E/DX2 ! ! A8 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A10 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A14 A(3,10,11) 108.269 estimate D2E/DX2 ! ! A15 A(3,10,18) 113.1224 estimate D2E/DX2 ! ! A16 A(11,10,18) 109.0966 estimate D2E/DX2 ! ! A17 A(10,11,12) 106.5056 estimate D2E/DX2 ! ! A18 A(10,11,16) 111.5308 estimate D2E/DX2 ! ! A19 A(10,11,17) 111.1808 estimate D2E/DX2 ! ! A20 A(12,11,16) 108.7375 estimate D2E/DX2 ! ! A21 A(12,11,17) 108.9846 estimate D2E/DX2 ! ! A22 A(16,11,17) 109.7915 estimate D2E/DX2 ! ! A23 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A24 A(11,12,14) 109.4712 estimate D2E/DX2 ! ! A25 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A27 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A28 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A29 L(2,3,10,15,-1) 173.6331 estimate D2E/DX2 ! ! A30 L(2,3,10,15,-2) 177.0272 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.2825 estimate D2E/DX2 ! ! D2 D(8,1,2,3) -60.4562 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 61.8828 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 29.3077 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 149.3077 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -90.6923 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -91.9632 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 28.0368 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 148.0368 estimate D2E/DX2 ! ! D10 D(9,1,4,5) 150.5892 estimate D2E/DX2 ! ! D11 D(9,1,4,6) -89.4108 estimate D2E/DX2 ! ! D12 D(9,1,4,7) 30.5892 estimate D2E/DX2 ! ! D13 D(1,2,10,11) 120.8323 estimate D2E/DX2 ! ! D14 D(1,2,10,18) -119.2452 estimate D2E/DX2 ! ! D15 D(3,10,11,12) -55.5262 estimate D2E/DX2 ! ! D16 D(3,10,11,16) 62.9685 estimate D2E/DX2 ! ! D17 D(3,10,11,17) -174.1266 estimate D2E/DX2 ! ! D18 D(18,10,11,12) -179.0248 estimate D2E/DX2 ! ! D19 D(18,10,11,16) -60.5301 estimate D2E/DX2 ! ! D20 D(18,10,11,17) 62.3748 estimate D2E/DX2 ! ! D21 D(10,11,12,13) -144.7898 estimate D2E/DX2 ! ! D22 D(10,11,12,14) -24.7898 estimate D2E/DX2 ! ! D23 D(10,11,12,15) 95.2102 estimate D2E/DX2 ! ! D24 D(16,11,12,13) 94.8981 estimate D2E/DX2 ! ! D25 D(16,11,12,14) -145.1019 estimate D2E/DX2 ! ! D26 D(16,11,12,15) -25.1019 estimate D2E/DX2 ! ! D27 D(17,11,12,13) -24.7593 estimate D2E/DX2 ! ! D28 D(17,11,12,14) 95.2407 estimate D2E/DX2 ! ! D29 D(17,11,12,15) -144.7593 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 86 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417300 3 1 0 0.920172 0.000000 1.727284 4 6 0 -1.040436 0.013030 -0.326303 5 1 0 -1.648920 0.523730 0.420043 6 1 0 -1.116116 0.538566 -1.278240 7 1 0 -1.396247 -1.010181 -0.446871 8 1 0 0.501088 0.884095 -0.413000 9 1 0 0.478864 -0.896187 -0.413099 10 8 0 2.641512 0.166412 2.472008 11 6 0 2.671207 1.352912 3.273198 12 6 0 2.365171 2.171481 2.624855 13 1 0 2.916318 3.072854 2.892931 14 1 0 2.576070 1.911680 1.587491 15 1 0 1.296567 2.349874 2.744696 16 1 0 1.972307 1.288649 4.111351 17 1 0 3.679233 1.552494 3.646249 18 1 0 2.892672 -0.587401 3.015978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417300 0.000000 3 H 1.957096 0.970982 0.000000 4 C 1.090481 2.030475 2.839255 0.000000 5 H 1.780356 1.996936 2.929745 1.090000 0.000000 6 H 1.780356 2.966767 3.670109 1.090000 1.779963 7 H 1.780356 2.538721 3.333649 1.090000 1.779963 8 H 1.096942 2.093493 2.353310 1.772728 2.333744 9 H 1.096865 2.093519 2.362021 1.772704 2.690308 10 O 3.621616 2.849156 1.882902 4.627182 4.769282 11 C 4.436163 3.522793 2.699323 5.341159 5.243237 12 C 4.147195 3.430387 2.758439 4.996639 4.867156 13 H 5.129950 4.486070 3.845226 5.948268 5.783996 14 H 3.579216 3.212417 2.532995 4.510720 4.597813 15 H 3.838795 2.994157 2.588186 4.511480 4.173093 16 H 4.738547 3.578900 2.907126 5.513311 5.227251 17 H 5.407599 4.573315 3.702038 6.358175 6.313159 18 H 4.220037 3.356838 2.428277 5.196219 5.347854 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.866381 2.681289 0.000000 9 H 2.313211 1.878877 1.780420 0.000000 10 O 5.321901 5.119349 3.663298 3.758990 0.000000 11 C 5.976835 5.997275 4.303168 4.842892 1.431981 12 C 5.479044 5.805751 3.789556 4.711466 2.029786 13 H 6.331019 6.813492 4.642540 5.711769 2.949593 14 H 4.871354 5.334342 3.059975 4.035437 1.957706 15 H 5.028508 5.359787 3.571042 4.601871 2.578904 16 H 6.256891 6.116304 4.774715 5.241616 2.096354 17 H 6.947951 7.005815 5.198545 5.719852 2.092112 18 H 5.981513 5.528553 4.432027 4.204805 0.962922 11 12 13 14 15 11 C 0.000000 12 C 1.088146 0.000000 13 H 1.778449 1.090000 0.000000 14 H 1.778449 1.090000 1.779963 0.000000 15 H 1.778449 1.090000 1.779963 1.779963 0.000000 16 H 1.093202 1.772965 2.357772 2.668814 1.857571 17 H 1.093214 1.775711 1.860382 2.363148 2.669403 18 H 1.969778 2.835960 3.662399 2.895898 3.353913 16 17 18 16 H 0.000000 17 H 1.788723 0.000000 18 H 2.359339 2.365391 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.989915 -0.045787 -0.410105 2 8 0 -1.078653 -0.268938 0.652225 3 1 0 -0.231357 -0.560021 0.277837 4 6 0 -2.928469 0.291932 0.030588 5 1 0 -2.723293 0.820706 0.961395 6 1 0 -3.435543 0.961934 -0.663727 7 1 0 -3.564713 -0.569273 0.234596 8 1 0 -1.636325 0.728769 -1.101712 9 1 0 -2.188204 -0.959800 -0.983144 10 8 0 1.509763 -0.972109 -0.308682 11 6 0 2.403140 0.023214 0.202961 12 6 0 2.017299 0.984970 -0.129023 13 1 0 2.849245 1.655556 -0.344149 14 1 0 1.420592 0.845499 -1.030460 15 1 0 1.395561 1.417250 0.654990 16 1 0 2.430513 0.014101 1.295783 17 1 0 3.412961 -0.110972 -0.193742 18 1 0 1.809355 -1.841350 -0.022528 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4766165 1.2187890 1.1534157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.6647893206 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 272.6464916000 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.41D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.742740930 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.9921 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14111 -19.09171 -10.19090 -10.16242 -10.12758 Alpha occ. eigenvalues -- -10.10845 -1.05736 -1.01469 -0.87363 -0.84331 Alpha occ. eigenvalues -- -0.59316 -0.58277 -0.56493 -0.55863 -0.54430 Alpha occ. eigenvalues -- -0.52807 -0.45313 -0.42537 -0.40509 -0.36569 Alpha occ. eigenvalues -- -0.35672 -0.33950 -0.32504 -0.31450 -0.28093 Alpha occ. eigenvalues -- -0.24884 Alpha virt. eigenvalues -- -0.00785 0.01421 0.01759 0.02070 0.03452 Alpha virt. eigenvalues -- 0.04248 0.04720 0.06534 0.07057 0.07730 Alpha virt. eigenvalues -- 0.08067 0.08831 0.09324 0.10501 0.12036 Alpha virt. eigenvalues -- 0.14034 0.14195 0.14850 0.15251 0.16385 Alpha virt. eigenvalues -- 0.17497 0.18923 0.20216 0.21108 0.22357 Alpha virt. eigenvalues -- 0.23079 0.24033 0.24297 0.25665 0.26352 Alpha virt. eigenvalues -- 0.26484 0.27256 0.29354 0.30033 0.31776 Alpha virt. eigenvalues -- 0.34135 0.34568 0.36283 0.36871 0.38019 Alpha virt. eigenvalues -- 0.39823 0.40536 0.41881 0.43822 0.46393 Alpha virt. eigenvalues -- 0.47000 0.48350 0.50553 0.51667 0.53888 Alpha virt. eigenvalues -- 0.54200 0.56940 0.58160 0.58956 0.61210 Alpha virt. eigenvalues -- 0.63507 0.65261 0.66731 0.67696 0.68494 Alpha virt. eigenvalues -- 0.70038 0.70913 0.71739 0.75505 0.78293 Alpha virt. eigenvalues -- 0.80147 0.81399 0.86853 0.88574 0.89965 Alpha virt. eigenvalues -- 0.91249 0.94849 0.97801 1.00320 1.02263 Alpha virt. eigenvalues -- 1.04271 1.06035 1.07425 1.08623 1.10057 Alpha virt. eigenvalues -- 1.11311 1.13602 1.15041 1.17128 1.21928 Alpha virt. eigenvalues -- 1.25092 1.25541 1.26301 1.28333 1.29589 Alpha virt. eigenvalues -- 1.31352 1.32698 1.36123 1.40636 1.44822 Alpha virt. eigenvalues -- 1.46821 1.50992 1.53112 1.54914 1.55632 Alpha virt. eigenvalues -- 1.59631 1.62956 1.64204 1.69137 1.72698 Alpha virt. eigenvalues -- 1.75243 1.76933 1.81627 1.83627 1.86793 Alpha virt. eigenvalues -- 1.89745 1.91671 1.92698 1.95709 1.96483 Alpha virt. eigenvalues -- 2.03535 2.05900 2.09031 2.11588 2.12115 Alpha virt. eigenvalues -- 2.16111 2.18748 2.21308 2.24597 2.26824 Alpha virt. eigenvalues -- 2.29219 2.31431 2.32693 2.33863 2.34755 Alpha virt. eigenvalues -- 2.35495 2.35871 2.37158 2.40056 2.42138 Alpha virt. eigenvalues -- 2.45163 2.46703 2.49104 2.50211 2.52315 Alpha virt. eigenvalues -- 2.61623 2.66133 2.67489 2.70296 2.73690 Alpha virt. eigenvalues -- 2.76661 2.82545 2.84170 2.88218 2.90325 Alpha virt. eigenvalues -- 2.96382 3.01373 3.03219 3.04249 3.04920 Alpha virt. eigenvalues -- 3.10567 3.15310 3.15474 3.18886 3.22460 Alpha virt. eigenvalues -- 3.40443 3.40665 3.50075 3.50510 3.53182 Alpha virt. eigenvalues -- 3.57665 3.65987 3.68606 3.72528 3.74456 Alpha virt. eigenvalues -- 3.87753 3.91655 4.05456 4.06878 4.10410 Alpha virt. eigenvalues -- 4.12406 4.14798 4.17335 4.18263 4.20797 Alpha virt. eigenvalues -- 4.36155 4.37446 4.53049 4.54893 5.08173 Alpha virt. eigenvalues -- 5.09085 5.24573 5.26189 5.51513 5.57721 Alpha virt. eigenvalues -- 5.90166 5.97766 6.90204 6.94497 7.00898 Alpha virt. eigenvalues -- 7.03544 7.08158 7.08841 7.19678 7.25854 Alpha virt. eigenvalues -- 7.33169 7.41543 23.82694 23.86377 25.19677 Alpha virt. eigenvalues -- 25.21163 49.95205 50.00837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.728304 0.269828 -0.027689 -0.645676 -0.095263 -0.104855 2 O 0.269828 8.260245 0.267354 -0.176149 -0.037157 0.024033 3 H -0.027689 0.267354 0.392829 0.021083 0.002176 -0.001798 4 C -0.645676 -0.176149 0.021083 5.982690 0.483549 0.460072 5 H -0.095263 -0.037157 0.002176 0.483549 0.566316 -0.024770 6 H -0.104855 0.024033 -0.001798 0.460072 -0.024770 0.620466 7 H -0.092517 0.004679 -0.000546 0.459207 -0.041144 -0.044923 8 H 0.580856 -0.060246 0.000102 -0.199941 -0.011435 -0.052970 9 H 0.413786 -0.045381 -0.007290 -0.039637 0.023897 0.007527 10 O -0.021930 0.036415 -0.071346 0.025190 -0.000144 0.000184 11 C 0.001696 -0.014011 0.032113 -0.007129 -0.001977 -0.000395 12 C -0.011620 0.023552 -0.029900 0.009013 0.002570 0.000465 13 H -0.000778 0.001594 -0.000930 0.000586 0.000003 -0.000002 14 H -0.001895 -0.004447 0.002342 0.003041 -0.000023 -0.000005 15 H 0.006896 -0.006929 0.004834 -0.006518 -0.000057 0.000015 16 H -0.000450 -0.001220 0.002283 0.000360 0.000004 -0.000001 17 H 0.000161 -0.000568 -0.000120 -0.000266 -0.000001 0.000001 18 H -0.000257 -0.003031 0.002637 0.000318 0.000001 -0.000004 7 8 9 10 11 12 1 C -0.092517 0.580856 0.413786 -0.021930 0.001696 -0.011620 2 O 0.004679 -0.060246 -0.045381 0.036415 -0.014011 0.023552 3 H -0.000546 0.000102 -0.007290 -0.071346 0.032113 -0.029900 4 C 0.459207 -0.199941 -0.039637 0.025190 -0.007129 0.009013 5 H -0.041144 -0.011435 0.023897 -0.000144 -0.001977 0.002570 6 H -0.044923 -0.052970 0.007527 0.000184 -0.000395 0.000465 7 H 0.655373 0.031421 -0.071075 -0.000038 0.000618 -0.000901 8 H 0.031421 0.723522 -0.079907 -0.000331 0.008382 -0.012106 9 H -0.071075 -0.079907 0.706445 0.000217 -0.003969 0.005676 10 O -0.000038 -0.000331 0.000217 8.397306 0.211562 -0.199107 11 C 0.000618 0.008382 -0.003969 0.211562 5.519214 -0.474274 12 C -0.000901 -0.012106 0.005676 -0.199107 -0.474274 5.916673 13 H 0.000000 -0.000105 0.000013 0.024920 -0.089921 0.443141 14 H 0.000012 0.001707 -0.000299 -0.037523 -0.071862 0.454450 15 H 0.000002 0.000408 -0.000036 0.002186 -0.106798 0.481987 16 H -0.000000 -0.000033 -0.000002 -0.055061 0.490870 -0.104680 17 H -0.000000 0.000021 -0.000001 -0.045395 0.508736 -0.133973 18 H 0.000002 -0.000179 0.000137 0.218498 -0.006399 0.030416 13 14 15 16 17 18 1 C -0.000778 -0.001895 0.006896 -0.000450 0.000161 -0.000257 2 O 0.001594 -0.004447 -0.006929 -0.001220 -0.000568 -0.003031 3 H -0.000930 0.002342 0.004834 0.002283 -0.000120 0.002637 4 C 0.000586 0.003041 -0.006518 0.000360 -0.000266 0.000318 5 H 0.000003 -0.000023 -0.000057 0.000004 -0.000001 0.000001 6 H -0.000002 -0.000005 0.000015 -0.000001 0.000001 -0.000004 7 H 0.000000 0.000012 0.000002 -0.000000 -0.000000 0.000002 8 H -0.000105 0.001707 0.000408 -0.000033 0.000021 -0.000179 9 H 0.000013 -0.000299 -0.000036 -0.000002 -0.000001 0.000137 10 O 0.024920 -0.037523 0.002186 -0.055061 -0.045395 0.218498 11 C -0.089921 -0.071862 -0.106798 0.490870 0.508736 -0.006399 12 C 0.443141 0.454450 0.481987 -0.104680 -0.133973 0.030416 13 H 0.605577 -0.020628 -0.041520 0.010480 -0.057023 -0.001903 14 H -0.020628 0.548679 -0.036153 0.021493 -0.007468 0.004286 15 H -0.041520 -0.036153 0.600010 -0.063208 0.027685 -0.000413 16 H 0.010480 0.021493 -0.063208 0.661395 -0.069580 -0.001560 17 H -0.057023 -0.007468 0.027685 -0.069580 0.694504 -0.004032 18 H -0.001903 0.004286 -0.000413 -0.001560 -0.004032 0.498573 Mulliken charges: 1 1 C 0.001404 2 O -0.538561 3 H 0.411866 4 C -0.369793 5 H 0.133457 6 H 0.116960 7 H 0.099830 8 H 0.070835 9 H 0.089901 10 O -0.485602 11 C 0.003544 12 C -0.401381 13 H 0.126496 14 H 0.144295 15 H 0.137610 16 H 0.108909 17 H 0.087320 18 H 0.262910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162140 2 O -0.126695 4 C -0.019545 10 O -0.222692 11 C 0.199772 12 C 0.007020 Electronic spatial extent (au): = 1062.3109 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3592 Y= -0.1861 Z= -0.7708 Tot= 2.4889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6606 YY= -37.2646 ZZ= -42.0046 XY= -1.0173 XZ= 4.0525 YZ= -0.3773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3160 YY= 0.7120 ZZ= -4.0280 XY= -1.0173 XZ= 4.0525 YZ= -0.3773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2965 YYY= -15.0608 ZZZ= 0.9820 XYY= 6.7351 XXY= -2.2077 XXZ= -4.4614 XZZ= 2.7609 YZZ= 1.0202 YYZ= 0.6028 XYZ= -1.4585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.6195 YYYY= -146.9112 ZZZZ= -103.4581 XXXY= 8.8251 XXXZ= 6.9896 YYYX= -22.5439 YYYZ= -0.0462 ZZZX= 1.6007 ZZZY= 0.9557 XXYY= -203.7265 XXZZ= -213.2622 YYZZ= -45.1924 XXYZ= -2.6393 YYXZ= 3.3687 ZZXY= -2.4048 N-N= 2.726464916000D+02 E-N=-1.272410801124D+03 KE= 3.122133332313D+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 0.693598721 0.000186686 0.205953482 2 8 0.031559961 -0.007118511 0.028285096 3 1 0.000640835 -0.002746906 0.004602392 4 6 -0.713142862 0.000393600 -0.240527520 5 1 -0.019088961 0.007136435 -0.009321360 6 1 -0.023087428 -0.006764406 -0.009642103 7 1 -0.031712516 0.000063940 -0.000734905 8 1 0.028559305 0.005049404 0.015392813 9 1 0.031036084 0.002612637 0.005689540 10 8 0.004629490 -0.044435932 0.011522615 11 6 0.215578458 -0.541354855 0.442852031 12 6 -0.222664203 0.585895580 -0.437868147 13 1 -0.013165333 0.018942182 -0.012427531 14 1 0.001167379 0.021136656 -0.012046264 15 1 -0.008511350 0.018260322 -0.025802338 16 1 0.012497223 -0.022333884 0.021320477 17 1 0.012832056 -0.028270876 0.013386308 18 1 -0.000726859 -0.006652072 -0.000634587 ------------------------------------------------------------------- Cartesian Forces: Max 0.713142862 RMS 0.202899155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.843867356 RMS 0.136749020 Search for a local minimum. Step number 1 out of a maximum of 86 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 0.01269 0.01463 Eigenvalues --- 0.03837 0.05261 0.06183 0.06214 0.07439 Eigenvalues --- 0.07647 0.08520 0.09352 0.09598 0.09598 Eigenvalues --- 0.09618 0.09618 0.10309 0.11212 0.12432 Eigenvalues --- 0.12946 0.13836 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21957 0.22036 0.34023 0.34031 0.34444 Eigenvalues --- 0.34445 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.40706 0.42870 0.53176 Eigenvalues --- 0.54850 1.86675 1.89230 RFO step: Lambda=-5.94458085D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.07203270 RMS(Int)= 0.00086169 Iteration 2 RMS(Cart)= 0.00186540 RMS(Int)= 0.00018169 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00018168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67831 0.03319 0.00000 0.01914 0.01914 2.69745 R2 2.06071 0.82879 0.00000 0.19865 0.19865 2.25936 R3 2.07292 0.01132 0.00000 0.00715 0.00715 2.08007 R4 2.07277 0.00927 0.00000 0.00585 0.00585 2.07863 R5 1.83489 0.00374 0.00000 0.00196 0.00196 1.83685 R6 3.55817 0.00171 0.00000 0.00156 0.00156 3.55973 R7 2.05980 0.00762 0.00000 0.00477 0.00477 2.06457 R8 2.05980 0.00676 0.00000 0.00423 0.00423 2.06403 R9 2.05980 0.01037 0.00000 0.00649 0.00649 2.06629 R10 2.70605 0.03735 0.00000 0.02200 0.02200 2.72805 R11 1.81966 0.00466 0.00000 0.00240 0.00240 1.82206 R12 2.05630 0.84387 0.00000 0.20019 0.20019 2.25649 R13 2.06585 0.00967 0.00000 0.00608 0.00608 2.07193 R14 2.06588 0.01124 0.00000 0.00706 0.00706 2.07294 R15 2.05980 0.00595 0.00000 0.00372 0.00372 2.06353 R16 2.05980 0.00665 0.00000 0.00416 0.00416 2.06396 R17 2.05980 0.00850 0.00000 0.00532 0.00532 2.06512 A1 1.87468 0.03738 0.00000 0.02782 0.02775 1.90243 A2 1.95681 -0.02599 0.00000 -0.02057 -0.02099 1.93582 A3 1.95694 -0.02828 0.00000 -0.02252 -0.02290 1.93404 A4 1.88973 0.01715 0.00000 0.01550 0.01554 1.90527 A5 1.88979 0.01574 0.00000 0.01424 0.01431 1.90410 A6 1.89366 -0.01244 0.00000 -0.01148 -0.01192 1.88174 A7 1.89573 0.00723 0.00000 0.00565 0.00565 1.90139 A8 1.91063 0.01668 0.00000 0.01298 0.01284 1.92347 A9 1.91063 0.02472 0.00000 0.01934 0.01914 1.92977 A10 1.91063 0.03303 0.00000 0.02588 0.02564 1.93628 A11 1.91063 -0.02245 0.00000 -0.01765 -0.01776 1.89287 A12 1.91063 -0.02523 0.00000 -0.01975 -0.01993 1.89071 A13 1.91063 -0.02676 0.00000 -0.02080 -0.02109 1.88955 A14 1.88965 -0.00048 0.00000 -0.00024 -0.00024 1.88941 A15 1.97436 -0.00292 0.00000 -0.00246 -0.00246 1.97190 A16 1.90409 0.00464 0.00000 0.00412 0.00412 1.90822 A17 1.85887 0.03979 0.00000 0.02970 0.02972 1.88859 A18 1.94658 -0.02671 0.00000 -0.02146 -0.02182 1.92476 A19 1.94047 -0.02361 0.00000 -0.01887 -0.01925 1.92122 A20 1.89783 0.00962 0.00000 0.00986 0.01004 1.90786 A21 1.90214 0.00901 0.00000 0.00944 0.00958 1.91172 A22 1.91622 -0.00533 0.00000 -0.00629 -0.00672 1.90951 A23 1.91063 0.02487 0.00000 0.01944 0.01922 1.92985 A24 1.91063 0.01912 0.00000 0.01488 0.01471 1.92534 A25 1.91063 0.03529 0.00000 0.02767 0.02740 1.93803 A26 1.91063 -0.02459 0.00000 -0.01938 -0.01950 1.89114 A27 1.91063 -0.02780 0.00000 -0.02160 -0.02191 1.88873 A28 1.91063 -0.02689 0.00000 -0.02101 -0.02123 1.88941 A29 3.03047 -0.00053 0.00000 -0.00046 -0.00046 3.03001 A30 3.08971 -0.00044 0.00000 -0.00029 -0.00029 3.08942 D1 -3.12907 -0.00185 0.00000 -0.00170 -0.00170 -3.13077 D2 -1.05516 0.02785 0.00000 0.02306 0.02256 -1.03260 D3 1.08006 -0.02850 0.00000 -0.02378 -0.02327 1.05679 D4 0.51152 0.00683 0.00000 0.00607 0.00610 0.51761 D5 2.60591 0.00469 0.00000 0.00425 0.00421 2.61012 D6 -1.58288 0.00728 0.00000 0.00646 0.00650 -1.57638 D7 -1.60506 0.00663 0.00000 0.00583 0.00577 -1.59929 D8 0.48933 0.00449 0.00000 0.00401 0.00388 0.49322 D9 2.58373 0.00708 0.00000 0.00622 0.00617 2.58990 D10 2.62828 0.00350 0.00000 0.00326 0.00335 2.63162 D11 -1.56051 0.00136 0.00000 0.00144 0.00146 -1.55905 D12 0.53388 0.00395 0.00000 0.00365 0.00375 0.53763 D13 2.10892 -0.00318 0.00000 -0.00238 -0.00238 2.10654 D14 -2.08122 0.00235 0.00000 0.00157 0.00156 -2.07966 D15 -0.96912 -0.00031 0.00000 -0.00011 -0.00010 -0.96921 D16 1.09901 0.02085 0.00000 0.01808 0.01779 1.11679 D17 -3.03908 -0.02220 0.00000 -0.01904 -0.01875 -3.05783 D18 -3.12457 0.00069 0.00000 0.00049 0.00050 -3.12407 D19 -1.05645 0.02185 0.00000 0.01869 0.01838 -1.03806 D20 1.08865 -0.02120 0.00000 -0.01843 -0.01815 1.07050 D21 -2.52706 -0.00418 0.00000 -0.00379 -0.00374 -2.53080 D22 -0.43266 -0.00736 0.00000 -0.00650 -0.00653 -0.43919 D23 1.66173 -0.00698 0.00000 -0.00617 -0.00620 1.65554 D24 1.65628 -0.00022 0.00000 -0.00047 -0.00051 1.65578 D25 -2.53251 -0.00340 0.00000 -0.00319 -0.00330 -2.53580 D26 -0.43811 -0.00302 0.00000 -0.00286 -0.00296 -0.44108 D27 -0.43213 -0.00473 0.00000 -0.00421 -0.00408 -0.43621 D28 1.66226 -0.00790 0.00000 -0.00692 -0.00687 1.65540 D29 -2.52653 -0.00752 0.00000 -0.00659 -0.00654 -2.53306 Item Value Threshold Converged? Maximum Force 0.843867 0.000450 NO RMS Force 0.136749 0.000300 NO Maximum Displacement 0.228193 0.001800 NO RMS Displacement 0.072774 0.001200 NO Predicted change in Energy=-2.748454D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019814 -0.019009 0.010438 2 8 0 0.024977 -0.023671 1.437848 3 1 0 0.945482 -0.029874 1.750021 4 6 0 -1.111890 0.000852 -0.374686 5 1 0 -1.747742 0.516386 0.348862 6 1 0 -1.182600 0.523418 -1.331197 7 1 0 -1.496764 -1.013726 -0.509239 8 1 0 0.550403 0.862140 -0.381537 9 1 0 0.518873 -0.915885 -0.385125 10 8 0 2.668023 0.129616 2.495572 11 6 0 2.701715 1.324728 3.304657 12 6 0 2.373151 2.247248 2.621406 13 1 0 2.923594 3.147668 2.901866 14 1 0 2.577835 2.032435 1.570280 15 1 0 1.305089 2.452971 2.727079 16 1 0 2.007046 1.232501 4.147900 17 1 0 3.716611 1.493339 3.685259 18 1 0 2.915843 -0.629127 3.036465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427427 0.000000 3 H 1.970565 0.972019 0.000000 4 C 1.195604 2.139707 2.957719 0.000000 5 H 1.877614 2.149438 3.084656 1.092523 0.000000 6 H 1.881491 3.070042 3.785336 1.092240 1.772578 7 H 1.886673 2.662151 3.469407 1.093435 1.772166 8 H 1.100723 2.090669 2.344209 1.872186 2.436083 9 H 1.099961 2.088829 2.350714 1.870803 2.779871 10 O 3.634693 2.850959 1.883728 4.747916 4.925133 11 C 4.455345 3.531018 2.708541 5.462033 5.402575 12 C 4.182257 3.474451 2.825392 5.115504 5.014190 13 H 5.178816 4.539022 3.916178 6.076461 5.938253 14 H 3.631116 3.280579 2.636286 4.639428 4.743510 15 H 3.891369 3.071573 2.692300 4.634180 4.327361 16 H 4.757516 3.584822 2.910384 5.630143 5.389243 17 H 5.427506 4.580431 3.707356 6.482677 6.476507 18 H 4.232738 3.358462 2.428244 5.315587 5.503130 6 7 8 9 10 6 H 0.000000 7 H 1.771194 0.000000 8 H 2.004965 2.779582 0.000000 9 H 2.421085 2.021823 1.778308 0.000000 10 O 5.443026 5.261328 3.646733 3.743038 0.000000 11 C 6.100913 6.135258 4.293036 4.837317 1.443622 12 C 5.589099 5.950725 3.776057 4.741623 2.141763 13 H 6.454946 6.963648 4.651495 5.753212 3.055982 14 H 4.983630 5.495985 3.047895 4.093351 2.117786 15 H 5.136280 5.508368 3.572644 4.653293 2.703546 16 H 6.379431 6.245892 4.772293 5.232450 2.093665 17 H 7.078690 7.145521 5.192506 5.709459 2.091562 18 H 6.099350 5.673715 4.416098 4.187478 0.964195 11 12 13 14 15 11 C 0.000000 12 C 1.194082 0.000000 13 H 1.880048 1.091971 0.000000 14 H 1.877301 1.092203 1.770993 0.000000 15 H 1.886026 1.092815 1.769947 1.770570 0.000000 16 H 1.096417 1.869205 2.461813 2.758590 2.000256 17 H 1.096951 1.872178 1.994840 2.461823 2.766666 18 H 1.983766 2.956404 3.779201 3.057427 3.491357 16 17 18 16 H 0.000000 17 H 1.790164 0.000000 18 H 2.350928 2.359455 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.979251 -0.058340 -0.419647 2 8 0 -1.061012 -0.305640 0.644885 3 1 0 -0.212701 -0.595234 0.268955 4 6 0 -3.019382 0.309583 0.041036 5 1 0 -2.849458 0.837975 0.982064 6 1 0 -3.526501 0.987263 -0.649303 7 1 0 -3.681494 -0.538154 0.237379 8 1 0 -1.592139 0.714782 -1.100836 9 1 0 -2.149558 -0.971401 -1.008910 10 8 0 1.529582 -1.001381 -0.320897 11 6 0 2.430735 -0.007650 0.212459 12 6 0 2.036798 1.069663 -0.119263 13 1 0 2.875214 1.742377 -0.311395 14 1 0 1.442396 0.991467 -1.032214 15 1 0 1.412249 1.515719 0.658693 16 1 0 2.453806 -0.064042 1.307182 17 1 0 3.441985 -0.165875 -0.182053 18 1 0 1.824246 -1.878252 -0.048973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8497904 1.1856991 1.1128441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 265.1877614461 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 265.1697884535 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.38D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 -0.008849 0.000610 -0.001246 Ang= -1.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.005819596 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.9972 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 0.372194603 -0.001206050 0.118271187 2 8 0.015389197 -0.004193652 0.012089012 3 1 -0.000455542 -0.001787201 0.001434318 4 6 -0.381576270 0.000477143 -0.135447974 5 1 -0.010065354 0.004207130 -0.006000778 6 1 -0.012949549 -0.004134474 -0.005073416 7 1 -0.017927237 0.001743281 -0.000103889 8 1 0.016171885 0.000931364 0.010502568 9 1 0.018314783 0.003260746 0.004253118 10 8 0.002080300 -0.020832526 0.007144814 11 6 0.113777197 -0.296155860 0.229532102 12 6 -0.119367383 0.320247111 -0.227169519 13 1 -0.007476486 0.010169036 -0.007074126 14 1 0.001288245 0.012102917 -0.005855735 15 1 -0.003241710 0.009960539 -0.015188688 16 1 0.009510286 -0.014216996 0.011772257 17 1 0.005216784 -0.018621067 0.007560028 18 1 -0.000883748 -0.001951441 -0.000645279 ------------------------------------------------------------------- Cartesian Forces: Max 0.381576270 RMS 0.109047915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.453832163 RMS 0.073650615 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.63D-01 DEPred=-2.75D-01 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1430D-01 Trust test= 9.57D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10009446 RMS(Int)= 0.03228965 Iteration 2 RMS(Cart)= 0.05057687 RMS(Int)= 0.00108405 Iteration 3 RMS(Cart)= 0.00043441 RMS(Int)= 0.00105218 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00105218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69745 0.01367 0.03828 0.00000 0.03828 2.73572 R2 2.25936 0.44721 0.39731 0.00000 0.39731 2.65667 R3 2.08007 0.00480 0.01429 0.00000 0.01429 2.09436 R4 2.07863 0.00412 0.01170 0.00000 0.01170 2.09033 R5 1.83685 0.00093 0.00392 0.00000 0.00392 1.84077 R6 3.55973 0.00091 0.00312 0.00000 0.00312 3.56285 R7 2.06457 0.00387 0.00953 0.00000 0.00953 2.07410 R8 2.06403 0.00330 0.00846 0.00000 0.00846 2.07250 R9 2.06629 0.00471 0.01298 0.00000 0.01298 2.07928 R10 2.72805 0.01584 0.04400 0.00000 0.04400 2.77204 R11 1.82206 0.00095 0.00481 0.00000 0.00481 1.82687 R12 2.25649 0.45383 0.40038 0.00000 0.40038 2.65687 R13 2.07193 0.00422 0.01215 0.00000 0.01215 2.08408 R14 2.07294 0.00459 0.01412 0.00000 0.01412 2.08706 R15 2.06353 0.00280 0.00745 0.00000 0.00745 2.07097 R16 2.06396 0.00350 0.00833 0.00000 0.00833 2.07229 R17 2.06512 0.00358 0.01064 0.00000 0.01064 2.07576 A1 1.90243 0.01526 0.05550 0.00000 0.05491 1.95734 A2 1.93582 -0.01423 -0.04198 0.00000 -0.04424 1.89158 A3 1.93404 -0.01541 -0.04580 0.00000 -0.04780 1.88624 A4 1.90527 0.01228 0.03108 0.00000 0.03122 1.93649 A5 1.90410 0.01161 0.02862 0.00000 0.02895 1.93305 A6 1.88174 -0.00897 -0.02384 0.00000 -0.02636 1.85538 A7 1.90139 0.00249 0.01131 0.00000 0.01131 1.91269 A8 1.92347 0.00844 0.02567 0.00000 0.02487 1.94833 A9 1.92977 0.01345 0.03827 0.00000 0.03712 1.96689 A10 1.93628 0.01860 0.05129 0.00000 0.04995 1.98623 A11 1.89287 -0.01254 -0.03553 0.00000 -0.03607 1.85680 A12 1.89071 -0.01433 -0.03985 0.00000 -0.04075 1.84996 A13 1.88955 -0.01525 -0.04217 0.00000 -0.04367 1.84588 A14 1.88941 -0.00023 -0.00047 0.00000 -0.00046 1.88895 A15 1.97190 -0.00138 -0.00493 0.00000 -0.00494 1.96696 A16 1.90822 0.00183 0.00825 0.00000 0.00829 1.91650 A17 1.88859 0.01621 0.05943 0.00000 0.05932 1.94791 A18 1.92476 -0.01471 -0.04364 0.00000 -0.04562 1.87913 A19 1.92122 -0.01312 -0.03849 0.00000 -0.04058 1.88065 A20 1.90786 0.00893 0.02007 0.00000 0.02106 1.92893 A21 1.91172 0.00861 0.01916 0.00000 0.01995 1.93167 A22 1.90951 -0.00540 -0.01343 0.00000 -0.01598 1.89353 A23 1.92985 0.01341 0.03843 0.00000 0.03720 1.96705 A24 1.92534 0.00950 0.02941 0.00000 0.02845 1.95379 A25 1.93803 0.01949 0.05480 0.00000 0.05327 1.99130 A26 1.89114 -0.01368 -0.03899 0.00000 -0.03957 1.85157 A27 1.88873 -0.01544 -0.04381 0.00000 -0.04542 1.84331 A28 1.88941 -0.01508 -0.04246 0.00000 -0.04359 1.84582 A29 3.03001 -0.00045 -0.00092 0.00000 -0.00091 3.02910 A30 3.08942 -0.00021 -0.00058 0.00000 -0.00057 3.08885 D1 -3.13077 -0.00107 -0.00341 0.00000 -0.00344 -3.13421 D2 -1.03260 0.01509 0.04512 0.00000 0.04208 -0.99052 D3 1.05679 -0.01563 -0.04654 0.00000 -0.04347 1.01332 D4 0.51761 0.00413 0.01220 0.00000 0.01235 0.52997 D5 2.61012 0.00258 0.00843 0.00000 0.00826 2.61838 D6 -1.57638 0.00451 0.01300 0.00000 0.01322 -1.56316 D7 -1.59929 0.00462 0.01154 0.00000 0.01117 -1.58812 D8 0.49322 0.00306 0.00777 0.00000 0.00707 0.50029 D9 2.58990 0.00500 0.01234 0.00000 0.01203 2.60193 D10 2.63162 0.00174 0.00669 0.00000 0.00718 2.63880 D11 -1.55905 0.00018 0.00292 0.00000 0.00308 -1.55597 D12 0.53763 0.00212 0.00749 0.00000 0.00804 0.54567 D13 2.10654 -0.00149 -0.00475 0.00000 -0.00470 2.10184 D14 -2.07966 0.00075 0.00311 0.00000 0.00306 -2.07660 D15 -0.96921 -0.00024 -0.00019 0.00000 -0.00010 -0.96931 D16 1.11679 0.01189 0.03557 0.00000 0.03368 1.15048 D17 -3.05783 -0.01285 -0.03750 0.00000 -0.03567 -3.09350 D18 -3.12407 0.00046 0.00101 0.00000 0.00108 -3.12299 D19 -1.03806 0.01259 0.03677 0.00000 0.03486 -1.00321 D20 1.07050 -0.01215 -0.03630 0.00000 -0.03449 1.03600 D21 -2.53080 -0.00213 -0.00747 0.00000 -0.00722 -2.53801 D22 -0.43919 -0.00444 -0.01306 0.00000 -0.01319 -0.45238 D23 1.65554 -0.00442 -0.01239 0.00000 -0.01251 1.64303 D24 1.65578 0.00080 -0.00101 0.00000 -0.00127 1.65451 D25 -2.53580 -0.00151 -0.00659 0.00000 -0.00724 -2.54304 D26 -0.44108 -0.00149 -0.00593 0.00000 -0.00655 -0.44763 D27 -0.43621 -0.00328 -0.00815 0.00000 -0.00739 -0.44360 D28 1.65540 -0.00559 -0.01373 0.00000 -0.01336 1.64203 D29 -2.53306 -0.00557 -0.01307 0.00000 -0.01268 -2.54574 Item Value Threshold Converged? Maximum Force 0.453832 0.000450 NO RMS Force 0.073651 0.000300 NO Maximum Displacement 0.471033 0.001800 NO RMS Displacement 0.148162 0.001200 NO Predicted change in Energy=-5.397905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052792 -0.061736 0.033205 2 8 0 0.071852 -0.073519 1.480713 3 1 0 0.993661 -0.091120 1.795061 4 6 0 -1.255829 -0.026614 -0.479328 5 1 0 -1.941200 0.500302 0.196899 6 1 0 -1.318089 0.488152 -1.445730 7 1 0 -1.695912 -1.021882 -0.641946 8 1 0 0.639106 0.811166 -0.316902 9 1 0 0.589859 -0.960211 -0.324395 10 8 0 2.719811 0.054798 2.539216 11 6 0 2.763670 1.268359 3.362109 12 6 0 2.394688 2.407320 2.625005 13 1 0 2.945152 3.304751 2.929357 14 1 0 2.587362 2.281695 1.552789 15 1 0 1.331426 2.670240 2.708225 16 1 0 2.078610 1.120291 4.213602 17 1 0 3.791177 1.373023 3.753298 18 1 0 2.961326 -0.713006 3.074692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447681 0.000000 3 H 1.997556 0.974092 0.000000 4 C 1.405850 2.367848 3.199564 0.000000 5 H 2.078145 2.455571 3.393716 1.097568 0.000000 6 H 2.090201 3.288082 4.022744 1.096719 1.756885 7 H 2.106105 2.920628 3.746882 1.100306 1.755241 8 H 1.108285 2.082274 2.323836 2.078229 2.649265 9 H 1.106154 2.076769 2.326041 2.074168 2.968351 10 O 3.661511 2.854572 1.885379 4.992390 5.235451 11 C 4.494397 3.547699 2.727041 5.708762 5.722260 12 C 4.277632 3.586019 2.982262 5.374681 5.322813 13 H 5.299686 4.665526 4.077608 6.353375 6.261605 14 H 3.771584 3.446740 2.868593 4.922186 5.051699 15 H 4.031666 3.259068 2.927979 4.911966 4.661059 16 H 4.793416 3.594570 2.914442 5.870048 5.716393 17 H 5.465633 4.592440 3.715441 6.733972 6.802188 18 H 4.258446 3.361364 2.428149 5.557571 5.812793 6 7 8 9 10 6 H 0.000000 7 H 1.751862 0.000000 8 H 2.282368 2.986306 0.000000 9 H 2.644885 2.308548 1.772077 0.000000 10 O 5.689660 5.547761 3.613702 3.710419 0.000000 11 C 6.354903 6.416037 4.272928 4.825172 1.466903 12 C 5.834278 6.258227 3.779496 4.826659 2.376431 13 H 6.726800 7.281033 4.698299 5.858687 3.281034 14 H 5.240273 5.837544 3.074720 4.245444 2.439190 15 H 5.388579 5.832683 3.617576 4.788203 2.965926 16 H 6.630626 6.512470 4.763737 5.209442 2.085661 17 H 7.342853 7.427105 5.178587 5.685068 2.087950 18 H 6.339589 5.966462 4.383916 4.151958 0.966740 11 12 13 14 15 11 C 0.000000 12 C 1.405952 0.000000 13 H 2.089762 1.095912 0.000000 14 H 2.081243 1.096609 1.752027 0.000000 15 H 2.108117 1.098444 1.748032 1.750250 0.000000 16 H 1.102847 2.068813 2.678067 2.947475 2.286216 17 H 1.104425 2.071955 2.264114 2.667788 2.970745 18 H 2.011836 3.203082 4.020418 3.379981 3.773225 16 17 18 16 H 0.000000 17 H 1.791268 0.000000 18 H 2.331798 2.345352 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.961856 -0.088494 -0.433491 2 8 0 -1.026914 -0.370930 0.635105 3 1 0 -0.177569 -0.662213 0.257451 4 6 0 -3.206937 0.346905 0.052940 5 1 0 -3.103899 0.886206 1.003305 6 1 0 -3.715238 1.030883 -0.637420 7 1 0 -3.919471 -0.469612 0.243389 8 1 0 -1.509699 0.671356 -1.101681 9 1 0 -2.077170 -1.006273 -1.040088 10 8 0 1.565555 -1.065600 -0.337066 11 6 0 2.484039 -0.069320 0.224733 12 6 0 2.090707 1.240193 -0.102632 13 1 0 2.942938 1.911288 -0.258702 14 1 0 1.504789 1.272594 -1.029024 15 1 0 1.468176 1.725585 0.661193 16 1 0 2.498186 -0.206582 1.318913 17 1 0 3.493871 -0.282906 -0.168173 18 1 0 1.850235 -1.953788 -0.082769 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7301481 1.1188931 1.0317803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2925446676 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2753553619 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 5.70D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999930 -0.011634 0.001249 -0.001828 Ang= -1.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.198624293 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0033 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 0.085289364 -0.001514156 0.030397715 2 8 -0.006378853 -0.000893617 -0.007048793 3 1 -0.001488771 -0.000340272 -0.003652125 4 6 -0.080842169 -0.000991893 -0.025577678 5 1 0.002341230 0.001144265 -0.001279573 6 1 0.001901977 -0.001297767 0.001251894 7 1 0.001338515 0.002672512 0.003209244 8 1 -0.002179336 -0.003767272 0.002902101 9 1 0.000134067 0.005033207 0.000010670 10 8 -0.001788513 0.007886089 0.000911017 11 6 0.023467999 -0.066842586 0.047507449 12 6 -0.027180113 0.065896184 -0.048700025 13 1 0.000156312 -0.002669273 0.001144914 14 1 0.002398622 -0.000146996 0.001693601 15 1 0.002430136 -0.003942513 -0.001493985 16 1 0.006445115 -0.000863891 -0.000621179 17 1 -0.005050055 -0.004052827 -0.000783744 18 1 -0.000995527 0.004690806 0.000128496 ------------------------------------------------------------------- Cartesian Forces: Max 0.085289364 RMS 0.023777113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078561992 RMS 0.013205875 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01269 0.01463 Eigenvalues --- 0.03801 0.05261 0.06187 0.06219 0.07070 Eigenvalues --- 0.08049 0.08070 0.09159 0.09163 0.09167 Eigenvalues --- 0.09285 0.09286 0.10723 0.12152 0.12465 Eigenvalues --- 0.13399 0.14210 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16499 Eigenvalues --- 0.22011 0.22354 0.34027 0.34051 0.34445 Eigenvalues --- 0.34471 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34857 0.40845 0.42999 0.53178 Eigenvalues --- 0.54853 0.90844 1.87938 RFO step: Lambda=-7.96356862D-03 EMin= 2.29999971D-03 Quartic linear search produced a step of 0.46104. Iteration 1 RMS(Cart)= 0.07885239 RMS(Int)= 0.00173696 Iteration 2 RMS(Cart)= 0.00255515 RMS(Int)= 0.00088647 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00088647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73572 -0.01101 0.01765 -0.03084 -0.01319 2.72253 R2 2.65667 0.07826 0.18317 -0.00139 0.18179 2.83846 R3 2.09436 -0.00504 0.00659 -0.01791 -0.01132 2.08304 R4 2.09033 -0.00403 0.00540 -0.01450 -0.00910 2.08123 R5 1.84077 -0.00277 0.00181 -0.00658 -0.00477 1.83600 R6 3.56285 -0.00019 0.00144 0.00052 0.00196 3.56481 R7 2.07410 -0.00170 0.00440 -0.00574 -0.00134 2.07276 R8 2.07250 -0.00182 0.00390 -0.00619 -0.00229 2.07021 R9 2.07928 -0.00343 0.00599 -0.01164 -0.00565 2.07363 R10 2.77204 -0.01107 0.02028 -0.03183 -0.01155 2.76050 R11 1.82687 -0.00390 0.00222 -0.00902 -0.00680 1.82007 R12 2.65687 0.07856 0.18459 -0.00241 0.18218 2.83904 R13 2.08408 -0.00437 0.00560 -0.01558 -0.00998 2.07410 R14 2.08706 -0.00536 0.00651 -0.01886 -0.01235 2.07471 R15 2.07097 -0.00179 0.00343 -0.00608 -0.00265 2.06833 R16 2.07229 -0.00122 0.00384 -0.00406 -0.00022 2.07207 R17 2.07576 -0.00341 0.00490 -0.01164 -0.00674 2.06902 A1 1.95734 -0.01177 0.02531 -0.04789 -0.02224 1.93510 A2 1.89158 0.00367 -0.02040 -0.00120 -0.02197 1.86961 A3 1.88624 0.00338 -0.02204 -0.00659 -0.02885 1.85739 A4 1.93649 0.00355 0.01439 0.04337 0.05706 1.99354 A5 1.93305 0.00401 0.01335 0.04574 0.05843 1.99147 A6 1.85538 -0.00233 -0.01215 -0.03461 -0.04980 1.80558 A7 1.91269 -0.00558 0.00521 -0.03957 -0.03436 1.87834 A8 1.94833 -0.00118 0.01146 -0.00008 0.01107 1.95941 A9 1.96689 -0.00181 0.01711 -0.00034 0.01618 1.98307 A10 1.98623 -0.00060 0.02303 0.01549 0.03776 2.02399 A11 1.85680 0.00113 -0.01663 -0.00876 -0.02550 1.83130 A12 1.84996 0.00098 -0.01879 -0.00880 -0.02801 1.82195 A13 1.84588 0.00188 -0.02013 0.00063 -0.02038 1.82549 A14 1.88895 0.00030 -0.00021 -0.00347 -0.00383 1.88513 A15 1.96696 0.00103 -0.00228 -0.00009 -0.00265 1.96431 A16 1.91650 -0.00298 0.00382 -0.02993 -0.02627 1.89024 A17 1.94791 -0.01253 0.02735 -0.04584 -0.01773 1.93018 A18 1.87913 0.00254 -0.02103 -0.01958 -0.04108 1.83805 A19 1.88065 0.00266 -0.01871 -0.01453 -0.03384 1.84681 A20 1.92893 0.00565 0.00971 0.06653 0.07555 2.00447 A21 1.93167 0.00554 0.00920 0.06566 0.07411 2.00578 A22 1.89353 -0.00386 -0.00737 -0.05724 -0.06974 1.82379 A23 1.96705 -0.00241 0.01715 -0.00551 0.01108 1.97812 A24 1.95379 -0.00118 0.01312 0.00154 0.01428 1.96807 A25 1.99130 -0.00135 0.02456 0.01191 0.03567 2.02697 A26 1.85157 0.00120 -0.01824 -0.01120 -0.02953 1.82204 A27 1.84331 0.00291 -0.02094 0.00868 -0.01311 1.83020 A28 1.84582 0.00140 -0.02009 -0.00669 -0.02732 1.81850 A29 3.02910 -0.00018 -0.00042 -0.03609 -0.03651 2.99259 A30 3.08885 0.00015 -0.00026 -0.00788 -0.00815 3.08070 D1 -3.13421 -0.00003 -0.00159 -0.01854 -0.02008 3.12889 D2 -0.99052 -0.00072 0.01940 0.00395 0.02195 -0.96857 D3 1.01332 0.00017 -0.02004 -0.04065 -0.05933 0.95399 D4 0.52997 0.00135 0.00570 0.03983 0.04565 0.57562 D5 2.61838 0.00070 0.00381 0.02826 0.03193 2.65031 D6 -1.56316 0.00136 0.00609 0.04035 0.04660 -1.51656 D7 -1.58812 0.00231 0.00515 0.04394 0.04959 -1.53854 D8 0.50029 0.00167 0.00326 0.03236 0.03586 0.53615 D9 2.60193 0.00233 0.00554 0.04446 0.05053 2.65246 D10 2.63880 0.00043 0.00331 0.03066 0.03358 2.67238 D11 -1.55597 -0.00021 0.00142 0.01909 0.01985 -1.53612 D12 0.54567 0.00045 0.00371 0.03118 0.03452 0.58019 D13 2.10184 0.00106 -0.00217 -0.01973 -0.02192 2.07992 D14 -2.07660 -0.00161 0.00141 -0.06368 -0.06224 -2.13885 D15 -0.96931 -0.00022 -0.00005 -0.00820 -0.00819 -0.97749 D16 1.15048 0.00075 0.01553 0.03312 0.04724 1.19771 D17 -3.09350 -0.00107 -0.01644 -0.05164 -0.06651 3.12318 D18 -3.12299 0.00020 0.00050 0.01308 0.01349 -3.10950 D19 -1.00321 0.00116 0.01607 0.05441 0.06891 -0.93429 D20 1.03600 -0.00066 -0.01590 -0.03036 -0.04483 0.99117 D21 -2.53801 -0.00050 -0.00333 -0.02487 -0.02807 -2.56608 D22 -0.45238 -0.00147 -0.00608 -0.04208 -0.04832 -0.50070 D23 1.64303 -0.00150 -0.00577 -0.04108 -0.04697 1.59606 D24 1.65451 0.00075 -0.00058 -0.01464 -0.01441 1.64010 D25 -2.54304 -0.00022 -0.00334 -0.03184 -0.03466 -2.57771 D26 -0.44763 -0.00025 -0.00302 -0.03084 -0.03331 -0.48094 D27 -0.44360 -0.00173 -0.00341 -0.02936 -0.03317 -0.47677 D28 1.64203 -0.00270 -0.00616 -0.04657 -0.05343 1.58861 D29 -2.54574 -0.00273 -0.00584 -0.04557 -0.05207 -2.59781 Item Value Threshold Converged? Maximum Force 0.078562 0.000450 NO RMS Force 0.013206 0.000300 NO Maximum Displacement 0.260947 0.001800 NO RMS Displacement 0.079022 0.001200 NO Predicted change in Energy=-5.444540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109252 -0.049890 0.066596 2 8 0 0.095706 -0.103012 1.506252 3 1 0 1.018458 -0.142187 1.807811 4 6 0 -1.288909 -0.005031 -0.480468 5 1 0 -1.976866 0.535575 0.181013 6 1 0 -1.366160 0.506037 -1.446375 7 1 0 -1.772956 -0.976449 -0.642172 8 1 0 0.735037 0.810945 -0.220484 9 1 0 0.696858 -0.917863 -0.271465 10 8 0 2.743956 0.031741 2.550088 11 6 0 2.762451 1.239248 3.371976 12 6 0 2.351286 2.435977 2.562125 13 1 0 2.852928 3.359498 2.867773 14 1 0 2.595394 2.332434 1.498179 15 1 0 1.284025 2.680202 2.570138 16 1 0 2.113208 1.016832 4.228523 17 1 0 3.772131 1.294709 3.799560 18 1 0 2.983661 -0.716759 3.106800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440700 0.000000 3 H 1.966470 0.971567 0.000000 4 C 1.502047 2.423596 3.252534 0.000000 5 H 2.169735 2.541576 3.475313 1.096858 0.000000 6 H 2.185172 3.350523 4.086114 1.095506 1.738456 7 H 2.214400 2.978341 3.806626 1.097315 1.733617 8 H 1.102296 2.055645 2.258930 2.197673 2.755258 9 H 1.101338 2.045885 2.242429 2.195499 3.076690 10 O 3.621611 2.849733 1.886417 5.044763 5.305896 11 C 4.430223 3.520527 2.719648 5.727397 5.756607 12 C 4.175395 3.556540 2.998725 5.335440 5.292837 13 H 5.195986 4.630873 4.092749 6.299650 6.206458 14 H 3.729049 3.489972 2.950652 4.946373 5.086177 15 H 3.886028 3.207839 2.935565 4.810059 4.576106 16 H 4.740820 3.568630 2.898560 5.898576 5.774309 17 H 5.399968 4.552909 3.689776 6.754413 6.835286 18 H 4.236718 3.358381 2.424774 5.624047 5.893674 6 7 8 9 10 6 H 0.000000 7 H 1.734932 0.000000 8 H 2.451694 3.108476 0.000000 9 H 2.768384 2.498167 1.729981 0.000000 10 O 5.752368 5.622230 3.509841 3.612966 0.000000 11 C 6.387451 6.449233 4.147243 4.711100 1.460793 12 C 5.797599 6.238713 3.604984 4.691973 2.436121 13 H 6.674939 7.246995 4.529670 5.727065 3.344662 14 H 5.263083 5.883221 2.954601 4.159389 2.534122 15 H 5.280421 5.747622 3.403392 4.622288 3.024259 16 H 6.676180 6.542102 4.662125 5.098920 2.045823 17 H 7.385383 7.458896 5.061494 5.561117 2.052660 18 H 6.414637 6.061982 4.296627 4.084432 0.963140 11 12 13 14 15 11 C 0.000000 12 C 1.502356 0.000000 13 H 2.181253 1.094511 0.000000 14 H 2.175794 1.096490 1.731176 0.000000 15 H 2.214731 1.094877 1.735363 1.729083 0.000000 16 H 1.097569 2.201711 2.808364 3.068890 2.490900 17 H 1.097888 2.202847 2.444691 2.785307 3.101893 18 H 1.986257 3.261336 4.085351 3.469292 3.836158 16 17 18 16 H 0.000000 17 H 1.735872 0.000000 18 H 2.240824 2.268834 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.897604 -0.103537 -0.456344 2 8 0 -1.004910 -0.425789 0.627568 3 1 0 -0.164457 -0.719887 0.238867 4 6 0 -3.232697 0.345371 0.065342 5 1 0 -3.147128 0.885516 1.016141 6 1 0 -3.756479 1.035513 -0.605099 7 1 0 -3.961368 -0.449662 0.267980 8 1 0 -1.385527 0.640515 -1.088183 9 1 0 -1.942978 -0.997159 -1.098471 10 8 0 1.592004 -1.067102 -0.355149 11 6 0 2.476714 -0.071297 0.244499 12 6 0 2.011130 1.317803 -0.088226 13 1 0 2.830341 2.035744 -0.195038 14 1 0 1.477610 1.368683 -1.044814 15 1 0 1.323747 1.780471 0.627455 16 1 0 2.494641 -0.307396 1.316223 17 1 0 3.486870 -0.317535 -0.108077 18 1 0 1.902717 -1.941716 -0.097960 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3454298 1.1322197 1.0351507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 250.0094547385 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 249.9923426859 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.26D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999934 -0.009717 0.001718 -0.005912 Ang= -1.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.210035682 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0044 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 0.025607461 -0.003655224 0.014488553 2 8 -0.008074208 -0.000194574 -0.004477819 3 1 -0.000210382 0.000397632 0.000516829 4 6 -0.021211443 0.002375112 -0.007442062 5 1 0.006807482 0.001402845 0.002570236 6 1 0.006634414 -0.000021962 0.000484571 7 1 0.008102493 -0.001894349 0.004326312 8 1 -0.009565211 0.002772678 -0.003873858 9 1 -0.008089534 -0.000822540 -0.006281489 10 8 -0.002450388 0.007431721 -0.005228956 11 6 0.004755783 -0.025772994 0.012317169 12 6 -0.004733283 0.017603665 -0.013293582 13 1 0.002521709 -0.004072307 0.005273419 14 1 0.003927931 -0.006310176 0.003416193 15 1 0.000259127 -0.008707259 0.004948372 16 1 -0.003842671 0.009979134 -0.002247028 17 1 -0.000232117 0.009118561 -0.005593464 18 1 -0.000207162 0.000370039 0.000096603 ------------------------------------------------------------------- Cartesian Forces: Max 0.025772994 RMS 0.008356511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009942892 RMS 0.004748867 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.14D-02 DEPred=-5.44D-03 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1959D+00 Trust test= 2.10D+00 RLast= 3.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01269 0.01462 Eigenvalues --- 0.04004 0.05261 0.05805 0.06199 0.07097 Eigenvalues --- 0.08082 0.08173 0.08960 0.08971 0.08976 Eigenvalues --- 0.09198 0.09207 0.10968 0.12271 0.12754 Eigenvalues --- 0.13348 0.14173 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.17031 Eigenvalues --- 0.21810 0.22304 0.34027 0.34054 0.34444 Eigenvalues --- 0.34502 0.34792 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34851 0.40920 0.43153 0.44357 Eigenvalues --- 0.53195 0.54885 1.87943 RFO step: Lambda=-9.11390743D-03 EMin= 2.29766902D-03 Quartic linear search produced a step of -0.20281. Iteration 1 RMS(Cart)= 0.05100486 RMS(Int)= 0.00171012 Iteration 2 RMS(Cart)= 0.00174684 RMS(Int)= 0.00081548 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00081548 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72253 -0.00419 0.00268 -0.01182 -0.00914 2.71338 R2 2.83846 -0.00023 -0.03687 0.04554 0.00867 2.84713 R3 2.08304 -0.00226 0.00230 -0.00818 -0.00589 2.07715 R4 2.08123 -0.00174 0.00185 -0.00639 -0.00454 2.07669 R5 1.83600 -0.00014 0.00097 -0.00140 -0.00043 1.83557 R6 3.56481 -0.00016 -0.00040 -0.00274 -0.00314 3.56167 R7 2.07276 -0.00203 0.00027 -0.00516 -0.00489 2.06787 R8 2.07021 -0.00091 0.00046 -0.00282 -0.00236 2.06785 R9 2.07363 -0.00253 0.00115 -0.00740 -0.00626 2.06737 R10 2.76050 -0.00400 0.00234 -0.01176 -0.00942 2.75108 R11 1.82007 -0.00028 0.00138 -0.00209 -0.00071 1.81936 R12 2.83904 -0.00191 -0.03695 0.04498 0.00803 2.84707 R13 2.07410 -0.00150 0.00202 -0.00601 -0.00399 2.07012 R14 2.07471 -0.00193 0.00251 -0.00761 -0.00511 2.06960 R15 2.06833 -0.00081 0.00054 -0.00266 -0.00212 2.06621 R16 2.07207 -0.00184 0.00005 -0.00446 -0.00441 2.06765 R17 2.06902 -0.00216 0.00137 -0.00674 -0.00537 2.06365 A1 1.93510 -0.00875 0.00451 -0.04322 -0.03906 1.89604 A2 1.86961 0.00889 0.00446 0.04553 0.04827 1.91788 A3 1.85739 0.00916 0.00585 0.04843 0.05286 1.91025 A4 1.99354 -0.00662 -0.01157 -0.04108 -0.05267 1.94087 A5 1.99147 -0.00607 -0.01185 -0.03552 -0.04725 1.94423 A6 1.80558 0.00611 0.01010 0.04079 0.04874 1.85432 A7 1.87834 0.00002 0.00697 -0.00755 -0.00058 1.87776 A8 1.95941 -0.00593 -0.00225 -0.02802 -0.03075 1.92865 A9 1.98307 -0.00504 -0.00328 -0.02385 -0.02755 1.95552 A10 2.02399 -0.00905 -0.00766 -0.04077 -0.04903 1.97496 A11 1.83130 0.00638 0.00517 0.03005 0.03495 1.86625 A12 1.82195 0.00840 0.00568 0.03788 0.04293 1.86488 A13 1.82549 0.00826 0.00413 0.03860 0.04225 1.86774 A14 1.88513 -0.00091 0.00078 -0.00487 -0.00406 1.88107 A15 1.96431 0.00030 0.00054 0.00189 0.00248 1.96679 A16 1.89024 0.00004 0.00533 -0.00568 -0.00029 1.88995 A17 1.93018 -0.00994 0.00360 -0.04896 -0.04555 1.88463 A18 1.83805 0.00925 0.00833 0.05000 0.05642 1.89447 A19 1.84681 0.00873 0.00686 0.04636 0.05116 1.89797 A20 2.00447 -0.00468 -0.01532 -0.03377 -0.04836 1.95611 A21 2.00578 -0.00453 -0.01503 -0.03472 -0.04915 1.95663 A22 1.82379 0.00389 0.01414 0.03725 0.04880 1.87259 A23 1.97812 -0.00531 -0.00225 -0.02582 -0.02855 1.94958 A24 1.96807 -0.00684 -0.00290 -0.03223 -0.03574 1.93233 A25 2.02697 -0.00962 -0.00723 -0.04434 -0.05229 1.97468 A26 1.82204 0.00700 0.00599 0.03279 0.03844 1.86048 A27 1.83020 0.00887 0.00266 0.04330 0.04542 1.87562 A28 1.81850 0.00926 0.00554 0.04208 0.04683 1.86533 A29 2.99259 0.00044 0.00740 0.05095 0.05835 3.05094 A30 3.08070 0.00042 0.00165 0.03362 0.03528 3.11598 D1 3.12889 0.00024 0.00407 0.00354 0.00762 3.13651 D2 -0.96857 -0.00762 -0.00445 -0.04461 -0.05120 -1.01977 D3 0.95399 0.00708 0.01203 0.04206 0.05622 1.01021 D4 0.57562 0.00016 -0.00926 0.00586 -0.00322 0.57240 D5 2.65031 0.00059 -0.00648 0.00776 0.00131 2.65162 D6 -1.51656 0.00042 -0.00945 0.00798 -0.00142 -1.51799 D7 -1.53854 -0.00012 -0.01006 0.00834 -0.00187 -1.54041 D8 0.53615 0.00031 -0.00727 0.01024 0.00266 0.53881 D9 2.65246 0.00014 -0.01025 0.01046 -0.00007 2.65239 D10 2.67238 0.00135 -0.00681 0.01202 0.00547 2.67784 D11 -1.53612 0.00178 -0.00403 0.01392 0.01000 -1.52612 D12 0.58019 0.00161 -0.00700 0.01414 0.00727 0.58745 D13 2.07992 -0.00017 0.00445 0.00206 0.00654 2.08647 D14 -2.13885 -0.00041 0.01262 0.00330 0.01588 -2.12296 D15 -0.97749 -0.00013 0.00166 -0.00218 -0.00050 -0.97799 D16 1.19771 -0.00576 -0.00958 -0.04013 -0.05140 1.14631 D17 3.12318 0.00577 0.01349 0.03988 0.05502 -3.10499 D18 -3.10950 0.00003 -0.00274 0.00180 -0.00090 -3.11041 D19 -0.93429 -0.00560 -0.01398 -0.03616 -0.05181 -0.98610 D20 0.99117 0.00592 0.00909 0.04386 0.05461 1.04578 D21 -2.56608 -0.00064 0.00569 -0.00793 -0.00223 -2.56831 D22 -0.50070 -0.00020 0.00980 -0.00672 0.00293 -0.49777 D23 1.59606 -0.00061 0.00952 -0.01001 -0.00045 1.59561 D24 1.64010 -0.00210 0.00292 -0.01354 -0.01095 1.62915 D25 -2.57771 -0.00166 0.00703 -0.01233 -0.00580 -2.58350 D26 -0.48094 -0.00207 0.00676 -0.01562 -0.00918 -0.49012 D27 -0.47677 0.00014 0.00673 -0.00835 -0.00116 -0.47793 D28 1.58861 0.00058 0.01084 -0.00714 0.00400 1.59260 D29 -2.59781 0.00017 0.01056 -0.01043 0.00062 -2.59720 Item Value Threshold Converged? Maximum Force 0.009943 0.000450 NO RMS Force 0.004749 0.000300 NO Maximum Displacement 0.180681 0.001800 NO RMS Displacement 0.051146 0.001200 NO Predicted change in Energy=-5.289774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128013 -0.020459 0.067107 2 8 0 0.069564 -0.083012 1.500414 3 1 0 0.982782 -0.095107 1.831152 4 6 0 -1.278815 -0.007797 -0.471994 5 1 0 -1.949228 0.512885 0.218559 6 1 0 -1.345677 0.511116 -1.433067 7 1 0 -1.691901 -1.009962 -0.619890 8 1 0 0.681732 0.876044 -0.245744 9 1 0 0.695606 -0.880896 -0.313869 10 8 0 2.720507 0.037806 2.548751 11 6 0 2.765454 1.227190 3.387036 12 6 0 2.350126 2.405557 2.545124 13 1 0 2.868115 3.320186 2.846196 14 1 0 2.599719 2.236822 1.493265 15 1 0 1.277684 2.606970 2.588092 16 1 0 2.097505 1.076248 4.242076 17 1 0 3.780300 1.340698 3.782809 18 1 0 2.957975 -0.722280 3.089853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435861 0.000000 3 H 1.961647 0.971341 0.000000 4 C 1.506638 2.390434 3.229075 0.000000 5 H 2.149959 2.464501 3.400999 1.094270 0.000000 6 H 2.169068 3.310771 4.055164 1.094259 1.758450 7 H 2.182468 2.908209 3.741456 1.094005 1.757349 8 H 1.099181 2.084132 2.312415 2.162432 2.696185 9 H 1.098935 2.078502 2.302401 2.164635 3.036652 10 O 3.589287 2.853263 1.884755 5.012142 5.240413 11 C 4.419802 3.541722 2.710565 5.724807 5.725181 12 C 4.118726 3.533463 2.938147 5.300612 5.242094 13 H 5.137256 4.607035 4.031007 6.267606 6.163782 14 H 3.638485 3.432691 2.857717 4.893219 5.028892 15 H 3.818441 3.143024 2.821550 4.768315 4.518057 16 H 4.744684 3.601825 2.902970 5.898911 5.734293 17 H 5.385015 4.583213 3.700892 6.746586 6.798282 18 H 4.199789 3.358258 2.424677 5.581006 5.818127 6 7 8 9 10 6 H 0.000000 7 H 1.759206 0.000000 8 H 2.377666 3.054691 0.000000 9 H 2.712405 2.410497 1.758315 0.000000 10 O 5.710758 5.532400 3.559277 3.624753 0.000000 11 C 6.375543 6.397524 4.202652 4.735504 1.455808 12 C 5.750988 6.166122 3.593312 4.659619 2.396548 13 H 6.630159 7.180367 4.507127 5.688136 3.299133 14 H 5.206499 5.781438 2.924815 4.075727 2.442194 15 H 5.238735 5.673780 3.373706 4.574430 2.946845 16 H 6.661991 6.507733 4.710098 5.152899 2.081788 17 H 7.359973 7.406371 5.103554 5.588702 2.084127 18 H 6.363921 5.955358 4.343055 4.090085 0.962762 11 12 13 14 15 11 C 0.000000 12 C 1.506607 0.000000 13 H 2.164181 1.093390 0.000000 14 H 2.152485 1.094155 1.753891 0.000000 15 H 2.180725 1.092037 1.762034 1.755970 0.000000 16 H 1.095460 2.170375 2.752740 3.025741 2.398099 17 H 1.095186 2.170527 2.372277 2.727419 3.048586 18 H 1.981367 3.232580 4.050799 3.381379 3.762851 16 17 18 16 H 0.000000 17 H 1.764272 0.000000 18 H 2.302765 2.326432 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.873636 -0.082320 -0.468692 2 8 0 -1.017061 -0.413051 0.635207 3 1 0 -0.156818 -0.677963 0.270095 4 6 0 -3.219471 0.325896 0.071717 5 1 0 -3.108513 0.826755 1.038286 6 1 0 -3.733620 1.026660 -0.593101 7 1 0 -3.894727 -0.520398 0.228764 8 1 0 -1.422553 0.724651 -1.063267 9 1 0 -1.957004 -0.948734 -1.139538 10 8 0 1.580957 -1.050013 -0.357613 11 6 0 2.487918 -0.084688 0.246496 12 6 0 1.989013 1.296389 -0.090527 13 1 0 2.812155 2.006955 -0.204701 14 1 0 1.446856 1.290809 -1.040901 15 1 0 1.307877 1.701806 0.660628 16 1 0 2.514328 -0.260522 1.327429 17 1 0 3.498122 -0.262973 -0.137085 18 1 0 1.879777 -1.934199 -0.121323 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4993985 1.1401509 1.0479809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 251.1186901944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 251.1013820994 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.34D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003419 -0.000340 -0.000322 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.216297677 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0042 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 0.008325732 -0.000940230 0.008617385 2 8 0.000281241 -0.000388243 -0.006268727 3 1 0.000158073 -0.000580020 0.000918372 4 6 -0.012087487 0.000685787 -0.005521444 5 1 0.002979780 0.000816044 0.000204877 6 1 0.002238102 -0.001151189 -0.000003416 7 1 0.002284440 0.000004573 0.002242971 8 1 -0.002529826 0.000915188 0.000980795 9 1 -0.001773431 0.000528373 -0.001133694 10 8 -0.000322877 0.005425511 0.003723195 11 6 0.001495346 -0.011756858 0.001453683 12 6 -0.002792660 0.010834124 -0.006463625 13 1 -0.000429485 -0.001388475 0.002106117 14 1 0.001880202 -0.001733304 0.002128654 15 1 0.000495953 -0.003109967 0.000644311 16 1 -0.000266868 0.002236689 -0.000820128 17 1 0.000185238 0.000874694 -0.002759612 18 1 -0.000121472 -0.001272695 -0.000049715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012087487 RMS 0.003844231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422266 RMS 0.001758733 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.26D-03 DEPred=-5.29D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.4270D+00 8.0344D-01 Trust test= 1.18D+00 RLast= 2.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.01269 0.01462 Eigenvalues --- 0.04005 0.05261 0.05606 0.06199 0.07302 Eigenvalues --- 0.07895 0.08337 0.09140 0.09224 0.09249 Eigenvalues --- 0.09398 0.09426 0.10491 0.11460 0.12469 Eigenvalues --- 0.13114 0.13980 0.14015 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16215 Eigenvalues --- 0.21915 0.24932 0.33990 0.34030 0.34433 Eigenvalues --- 0.34446 0.34671 0.34812 0.34813 0.34813 Eigenvalues --- 0.34818 0.34838 0.40824 0.42649 0.44035 Eigenvalues --- 0.53216 0.54943 1.87936 RFO step: Lambda=-1.32883031D-03 EMin= 2.29833684D-03 Quartic linear search produced a step of 0.28194. Iteration 1 RMS(Cart)= 0.11346029 RMS(Int)= 0.00386499 Iteration 2 RMS(Cart)= 0.00883769 RMS(Int)= 0.00035073 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00035062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71338 -0.00536 -0.00258 -0.01564 -0.01822 2.69517 R2 2.84713 0.00539 0.00245 0.02381 0.02625 2.87339 R3 2.07715 -0.00081 -0.00166 -0.00267 -0.00433 2.07282 R4 2.07669 -0.00094 -0.00128 -0.00333 -0.00461 2.07207 R5 1.83557 0.00057 -0.00012 0.00133 0.00121 1.83677 R6 3.56167 0.00011 -0.00089 0.00351 0.00263 3.56430 R7 2.06787 -0.00131 -0.00138 -0.00424 -0.00562 2.06225 R8 2.06785 -0.00068 -0.00066 -0.00225 -0.00291 2.06494 R9 2.06737 -0.00117 -0.00176 -0.00365 -0.00542 2.06195 R10 2.75108 -0.00542 -0.00266 -0.01645 -0.01911 2.73197 R11 1.81936 0.00095 -0.00020 0.00216 0.00196 1.82132 R12 2.84707 0.00472 0.00226 0.02347 0.02573 2.87281 R13 2.07012 -0.00079 -0.00112 -0.00282 -0.00394 2.06618 R14 2.06960 -0.00073 -0.00144 -0.00253 -0.00397 2.06563 R15 2.06621 -0.00079 -0.00060 -0.00274 -0.00334 2.06287 R16 2.06765 -0.00135 -0.00124 -0.00444 -0.00569 2.06197 R17 2.06365 -0.00103 -0.00151 -0.00338 -0.00490 2.05875 A1 1.89604 0.00062 -0.01101 0.00919 -0.00189 1.89415 A2 1.91788 0.00046 0.01361 -0.00407 0.00896 1.92683 A3 1.91025 0.00057 0.01490 -0.00420 0.01021 1.92046 A4 1.94087 -0.00151 -0.01485 -0.00305 -0.01798 1.92289 A5 1.94423 -0.00170 -0.01332 -0.00592 -0.01928 1.92495 A6 1.85432 0.00160 0.01374 0.00772 0.02046 1.87478 A7 1.87776 0.00156 -0.00016 0.01204 0.01187 1.88963 A8 1.92865 -0.00255 -0.00867 -0.01517 -0.02425 1.90440 A9 1.95552 -0.00153 -0.00777 -0.00610 -0.01417 1.94135 A10 1.97496 -0.00279 -0.01382 -0.01274 -0.02703 1.94793 A11 1.86625 0.00233 0.00985 0.01277 0.02240 1.88865 A12 1.86488 0.00270 0.01210 0.01266 0.02421 1.88909 A13 1.86774 0.00243 0.01191 0.01149 0.02305 1.89079 A14 1.88107 -0.00062 -0.00114 -0.00306 -0.00414 1.87693 A15 1.96679 -0.00039 0.00070 -0.00350 -0.00285 1.96394 A16 1.88995 0.00120 -0.00008 0.01326 0.01338 1.90332 A17 1.88463 0.00079 -0.01284 0.01117 -0.00163 1.88300 A18 1.89447 0.00047 0.01591 -0.00472 0.01053 1.90499 A19 1.89797 0.00042 0.01443 -0.00366 0.01006 1.90804 A20 1.95611 -0.00152 -0.01363 -0.00609 -0.01958 1.93653 A21 1.95663 -0.00142 -0.01386 -0.00470 -0.01845 1.93817 A22 1.87259 0.00134 0.01376 0.00774 0.02021 1.89280 A23 1.94958 -0.00149 -0.00805 -0.00580 -0.01417 1.93541 A24 1.93233 -0.00286 -0.01008 -0.01685 -0.02741 1.90492 A25 1.97468 -0.00278 -0.01474 -0.01198 -0.02724 1.94744 A26 1.86048 0.00241 0.01084 0.01245 0.02301 1.88349 A27 1.87562 0.00245 0.01281 0.01165 0.02410 1.89972 A28 1.86533 0.00287 0.01320 0.01338 0.02592 1.89125 A29 3.05094 -0.00039 0.01645 -0.16209 -0.14562 2.90532 A30 3.11598 -0.00018 0.00995 -0.06454 -0.05455 3.06142 D1 3.13651 -0.00021 0.00215 -0.01331 -0.01116 3.12535 D2 -1.01977 -0.00139 -0.01444 -0.01377 -0.02897 -1.04874 D3 1.01021 0.00113 0.01585 -0.00920 0.00741 1.01762 D4 0.57240 0.00065 -0.00091 0.01715 0.01636 0.58876 D5 2.65162 0.00088 0.00037 0.01907 0.01944 2.67106 D6 -1.51799 0.00088 -0.00040 0.02027 0.01984 -1.49815 D7 -1.54041 0.00063 -0.00053 0.01810 0.01765 -1.52276 D8 0.53881 0.00085 0.00075 0.02002 0.02073 0.55954 D9 2.65239 0.00086 -0.00002 0.02122 0.02113 2.67351 D10 2.67784 0.00072 0.00154 0.01426 0.01588 2.69372 D11 -1.52612 0.00094 0.00282 0.01618 0.01896 -1.50716 D12 0.58745 0.00094 0.00205 0.01738 0.01936 0.60681 D13 2.08647 -0.00071 0.00185 -0.08330 -0.08124 2.00523 D14 -2.12296 0.00009 0.00448 -0.09413 -0.08987 -2.21284 D15 -0.97799 -0.00003 -0.00014 0.00071 0.00062 -0.97737 D16 1.14631 -0.00112 -0.01449 -0.00278 -0.01784 1.12847 D17 -3.10499 0.00095 0.01551 0.00185 0.01802 -3.08698 D18 -3.11041 0.00010 -0.00026 -0.00105 -0.00134 -3.11175 D19 -0.98610 -0.00099 -0.01461 -0.00453 -0.01980 -1.00590 D20 1.04578 0.00109 0.01540 0.00009 0.01606 1.06184 D21 -2.56831 -0.00088 -0.00063 -0.01899 -0.01961 -2.58792 D22 -0.49777 -0.00071 0.00083 -0.01822 -0.01751 -0.51528 D23 1.59561 -0.00096 -0.00013 -0.02120 -0.02125 1.57436 D24 1.62915 -0.00106 -0.00309 -0.01674 -0.01985 1.60930 D25 -2.58350 -0.00089 -0.00163 -0.01598 -0.01775 -2.60126 D26 -0.49012 -0.00113 -0.00259 -0.01896 -0.02149 -0.51161 D27 -0.47793 -0.00070 -0.00033 -0.01906 -0.01932 -0.49725 D28 1.59260 -0.00053 0.00113 -0.01830 -0.01722 1.57538 D29 -2.59720 -0.00077 0.00017 -0.02127 -0.02097 -2.61816 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.279821 0.001800 NO RMS Displacement 0.117185 0.001200 NO Predicted change in Energy=-1.022199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173636 -0.021055 0.073256 2 8 0 0.168926 -0.152482 1.493400 3 1 0 1.089446 -0.232550 1.795023 4 6 0 -1.265335 0.081392 -0.407242 5 1 0 -1.855519 0.611211 0.342362 6 1 0 -1.330251 0.635219 -1.346974 7 1 0 -1.709723 -0.903685 -0.557984 8 1 0 0.736898 0.871241 -0.226269 9 1 0 0.665928 -0.888305 -0.382621 10 8 0 2.778857 0.016947 2.595762 11 6 0 2.714343 1.229517 3.380330 12 6 0 2.279731 2.358668 2.459889 13 1 0 2.721118 3.307043 2.771983 14 1 0 2.622939 2.146180 1.446155 15 1 0 1.195638 2.464681 2.440017 16 1 0 1.998471 1.091772 4.195204 17 1 0 3.697047 1.432546 3.813815 18 1 0 3.027311 -0.716331 3.169766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426221 0.000000 3 H 1.961611 0.971979 0.000000 4 C 1.520530 2.392539 3.239371 0.000000 5 H 2.142346 2.450815 3.390424 1.091297 0.000000 6 H 2.170121 3.306922 4.059569 1.092719 1.769276 7 H 2.173601 2.881285 3.717850 1.091138 1.768273 8 H 1.096891 2.080352 2.329864 2.159989 2.666755 9 H 1.096494 2.075549 2.313334 2.161179 3.021894 10 O 3.626521 2.838247 1.886145 5.037626 5.187331 11 C 4.353833 3.456816 2.700210 5.612641 5.522246 12 C 3.974258 3.419864 2.928008 5.096461 4.963649 13 H 4.984879 4.485172 4.018149 6.033581 5.840905 14 H 3.546948 3.362776 2.851608 4.776725 4.861180 15 H 3.581191 2.966440 2.775311 4.454586 4.140660 16 H 4.643152 3.492155 2.888083 5.731998 5.470701 17 H 5.340334 4.510463 3.694273 6.653433 6.599740 18 H 4.267932 3.361322 2.424723 5.644303 5.796430 6 7 8 9 10 6 H 0.000000 7 H 1.770517 0.000000 8 H 2.363217 3.040781 0.000000 9 H 2.689950 2.382164 1.767904 0.000000 10 O 5.728193 5.562466 3.586540 3.762276 0.000000 11 C 6.249748 6.295493 4.128706 4.779224 1.445696 12 C 5.522178 5.972122 3.436308 4.607283 2.398175 13 H 6.365379 6.960694 4.342784 5.637045 3.295317 14 H 5.070728 5.664822 2.824822 4.047520 2.424776 15 H 4.905951 5.364236 3.139837 4.414793 2.919288 16 H 6.481093 6.350224 4.603219 5.162641 2.079054 17 H 7.248669 7.335105 5.039824 5.673105 2.081021 18 H 6.419967 6.030813 4.393111 4.269093 0.963798 11 12 13 14 15 11 C 0.000000 12 C 1.520224 0.000000 13 H 2.164773 1.091623 0.000000 14 H 2.142349 1.091146 1.764954 0.000000 15 H 2.171701 1.089445 1.773941 1.768162 0.000000 16 H 1.093374 2.166899 2.730421 3.009819 2.368565 17 H 1.093086 2.167857 2.356180 2.696071 3.034744 18 H 1.982073 3.243211 4.054568 3.365757 3.742513 16 17 18 16 H 0.000000 17 H 1.773907 0.000000 18 H 2.319326 2.341158 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.846686 -0.118275 -0.484627 2 8 0 -0.971797 -0.501130 0.574663 3 1 0 -0.138947 -0.814597 0.183713 4 6 0 -3.160483 0.351486 0.119753 5 1 0 -2.959741 0.842704 1.073345 6 1 0 -3.663160 1.068053 -0.534374 7 1 0 -3.840062 -0.482574 0.301683 8 1 0 -1.396315 0.684462 -1.081242 9 1 0 -2.019098 -0.968459 -1.155270 10 8 0 1.654747 -1.052701 -0.348744 11 6 0 2.437921 -0.013780 0.281588 12 6 0 1.836574 1.326570 -0.109469 13 1 0 2.607955 2.096643 -0.169463 14 1 0 1.373781 1.237666 -1.093603 15 1 0 1.074572 1.646305 0.600470 16 1 0 2.411678 -0.152737 1.365779 17 1 0 3.476022 -0.090649 -0.051989 18 1 0 2.005762 -1.912166 -0.089870 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3264440 1.1871984 1.0802448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.6733851480 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.6558083351 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.73D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000724 0.000086 -0.009705 Ang= -1.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.217348003 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0042 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 -0.000452838 -0.000459462 0.001929191 2 8 0.000543891 -0.001726739 -0.002357891 3 1 -0.000615100 0.001200672 0.001006999 4 6 -0.000425348 0.000336051 -0.000577655 5 1 -0.000137905 0.000983289 -0.000470174 6 1 0.000250790 -0.001314820 -0.000446843 7 1 -0.000744811 0.000010656 0.001229135 8 1 0.000166677 0.001012704 0.001017467 9 1 0.000792590 0.000439534 -0.001150376 10 8 0.000019425 0.000322041 0.001398843 11 6 -0.000728609 -0.001933737 -0.001429246 12 6 0.000113479 0.000625783 0.000240060 13 1 -0.001057787 0.000003164 0.000821414 14 1 0.000899898 0.000849709 -0.000106560 15 1 -0.000013313 -0.000854226 -0.001379108 16 1 0.000399517 0.000805610 0.001008745 17 1 0.001079911 -0.000610665 -0.000782989 18 1 -0.000090468 0.000310437 0.000048988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357891 RMS 0.000911081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842747 RMS 0.000611207 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.05D-03 DEPred=-1.02D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 1.4270D+00 7.3292D-01 Trust test= 1.03D+00 RLast= 2.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00230 0.00304 0.01268 0.01457 Eigenvalues --- 0.03791 0.04033 0.05270 0.06198 0.07330 Eigenvalues --- 0.08089 0.08387 0.09287 0.09372 0.09398 Eigenvalues --- 0.09537 0.09576 0.10569 0.12036 0.12252 Eigenvalues --- 0.13090 0.13947 0.14382 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16143 0.16519 Eigenvalues --- 0.21981 0.25238 0.34029 0.34140 0.34445 Eigenvalues --- 0.34600 0.34685 0.34812 0.34813 0.34813 Eigenvalues --- 0.34831 0.34857 0.40061 0.42157 0.44503 Eigenvalues --- 0.53216 0.54953 1.87929 RFO step: Lambda=-1.40731955D-03 EMin= 2.15035397D-03 Quartic linear search produced a step of 0.06120. Iteration 1 RMS(Cart)= 0.14135258 RMS(Int)= 0.03348846 Iteration 2 RMS(Cart)= 0.14094337 RMS(Int)= 0.01079782 Iteration 3 RMS(Cart)= 0.05165558 RMS(Int)= 0.00118894 Iteration 4 RMS(Cart)= 0.00161746 RMS(Int)= 0.00084755 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00084755 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69517 -0.00143 -0.00111 -0.01520 -0.01632 2.67885 R2 2.87339 0.00109 0.00161 0.02741 0.02901 2.90240 R3 2.07282 0.00063 -0.00026 -0.00154 -0.00180 2.07102 R4 2.07207 0.00049 -0.00028 -0.00192 -0.00220 2.06987 R5 1.83677 0.00021 0.00007 0.00084 0.00091 1.83769 R6 3.56430 0.00042 0.00016 0.00971 0.00987 3.57417 R7 2.06225 0.00023 -0.00034 -0.00299 -0.00333 2.05892 R8 2.06494 -0.00030 -0.00018 -0.00286 -0.00303 2.06191 R9 2.06195 0.00012 -0.00033 -0.00354 -0.00387 2.05808 R10 2.73197 -0.00184 -0.00117 -0.01685 -0.01800 2.71397 R11 1.82132 -0.00023 0.00012 0.00025 0.00037 1.82169 R12 2.87281 0.00073 0.00157 0.02685 0.02840 2.90121 R13 2.06618 0.00039 -0.00024 -0.00184 -0.00208 2.06409 R14 2.06563 0.00055 -0.00024 -0.00159 -0.00183 2.06380 R15 2.06287 -0.00019 -0.00020 -0.00277 -0.00297 2.05990 R16 2.06197 0.00022 -0.00035 -0.00296 -0.00331 2.05866 R17 2.05875 -0.00004 -0.00030 -0.00373 -0.00402 2.05473 A1 1.89415 0.00029 -0.00012 -0.00411 -0.00423 1.88991 A2 1.92683 -0.00024 0.00055 0.00663 0.00711 1.93394 A3 1.92046 -0.00013 0.00062 0.00835 0.00891 1.92938 A4 1.92289 0.00015 -0.00110 -0.01085 -0.01197 1.91092 A5 1.92495 0.00004 -0.00118 -0.01166 -0.01285 1.91209 A6 1.87478 -0.00012 0.00125 0.01170 0.01281 1.88759 A7 1.88963 0.00089 0.00073 0.01101 0.01174 1.90137 A8 1.90440 0.00037 -0.00148 -0.01371 -0.01533 1.88907 A9 1.94135 -0.00023 -0.00087 -0.01120 -0.01217 1.92918 A10 1.94793 0.00035 -0.00165 -0.01588 -0.01768 1.93025 A11 1.88865 -0.00001 0.00137 0.01448 0.01576 1.90441 A12 1.88909 -0.00040 0.00148 0.01316 0.01446 1.90354 A13 1.89079 -0.00010 0.00141 0.01489 0.01619 1.90698 A14 1.87693 -0.00068 -0.00025 -0.00902 -0.00836 1.86857 A15 1.96394 0.00015 -0.00017 -0.00264 -0.00343 1.96051 A16 1.90332 0.00004 0.00082 0.00465 0.00895 1.91227 A17 1.88300 0.00065 -0.00010 -0.00263 -0.00266 1.88034 A18 1.90499 -0.00024 0.00064 0.00788 0.00845 1.91345 A19 1.90804 -0.00023 0.00062 0.00742 0.00795 1.91598 A20 1.93653 -0.00010 -0.00120 -0.01181 -0.01305 1.92348 A21 1.93817 -0.00017 -0.00113 -0.01216 -0.01328 1.92489 A22 1.89280 0.00009 0.00124 0.01175 0.01281 1.90561 A23 1.93541 -0.00030 -0.00087 -0.01209 -0.01307 1.92234 A24 1.90492 0.00052 -0.00168 -0.01492 -0.01675 1.88817 A25 1.94744 0.00026 -0.00167 -0.01696 -0.01884 1.92861 A26 1.88349 -0.00009 0.00141 0.01421 0.01550 1.89899 A27 1.89972 0.00003 0.00147 0.01722 0.01859 1.91831 A28 1.89125 -0.00044 0.00159 0.01421 0.01561 1.90686 A29 2.90532 0.00175 -0.00891 0.46840 0.45958 3.36490 A30 3.06142 0.00024 -0.00334 0.05043 0.04788 3.10930 D1 3.12535 -0.00011 -0.00068 -0.01237 -0.01305 3.11230 D2 -1.04874 0.00011 -0.00177 -0.02426 -0.02612 -1.07487 D3 1.01762 -0.00027 0.00045 -0.00059 -0.00004 1.01758 D4 0.58876 0.00075 0.00100 0.02500 0.02603 0.61479 D5 2.67106 0.00083 0.00119 0.02724 0.02842 2.69949 D6 -1.49815 0.00079 0.00121 0.02748 0.02867 -1.46948 D7 -1.52276 0.00078 0.00108 0.02608 0.02719 -1.49557 D8 0.55954 0.00086 0.00127 0.02832 0.02959 0.58913 D9 2.67351 0.00081 0.00129 0.02856 0.02984 2.70335 D10 2.69372 0.00080 0.00097 0.02558 0.02657 2.72029 D11 -1.50716 0.00089 0.00116 0.02782 0.02897 -1.47819 D12 0.60681 0.00084 0.00118 0.02806 0.02922 0.63603 D13 2.00523 -0.00026 -0.00497 -0.14388 -0.14466 1.86057 D14 -2.21284 -0.00039 -0.00550 -0.09866 -0.10836 -2.32119 D15 -0.97737 -0.00023 0.00004 -0.01064 -0.00965 -0.98702 D16 1.12847 -0.00010 -0.00109 -0.02188 -0.02211 1.10636 D17 -3.08698 -0.00027 0.00110 0.00132 0.00341 -3.08357 D18 -3.11175 -0.00002 -0.00008 -0.00470 -0.00566 -3.11741 D19 -1.00590 0.00011 -0.00121 -0.01595 -0.01812 -1.02402 D20 1.06184 -0.00006 0.00098 0.00725 0.00739 1.06923 D21 -2.58792 -0.00087 -0.00120 -0.02774 -0.02895 -2.61686 D22 -0.51528 -0.00084 -0.00107 -0.02692 -0.02801 -0.54329 D23 1.57436 -0.00088 -0.00130 -0.02960 -0.03086 1.54350 D24 1.60930 -0.00093 -0.00121 -0.02879 -0.03000 1.57930 D25 -2.60126 -0.00089 -0.00109 -0.02796 -0.02906 -2.63032 D26 -0.51161 -0.00094 -0.00132 -0.03064 -0.03191 -0.54353 D27 -0.49725 -0.00085 -0.00118 -0.02750 -0.02869 -0.52595 D28 1.57538 -0.00081 -0.00105 -0.02668 -0.02776 1.54762 D29 -2.61816 -0.00086 -0.00128 -0.02936 -0.03061 -2.64877 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 1.000767 0.001800 NO RMS Displacement 0.315905 0.001200 NO Predicted change in Energy=-8.992588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049852 0.164529 0.089270 2 8 0 0.011283 -0.108029 1.479872 3 1 0 0.886434 0.075833 1.861954 4 6 0 -1.325804 -0.170738 -0.505799 5 1 0 -2.087007 0.081628 0.231744 6 1 0 -1.501705 0.408725 -1.413439 7 1 0 -1.394098 -1.232481 -0.738503 8 1 0 0.280172 1.220151 -0.094288 9 1 0 0.818905 -0.442643 -0.400266 10 8 0 2.618093 0.009453 2.619735 11 6 0 2.778235 1.198176 3.409593 12 6 0 2.533952 2.405227 2.492883 13 1 0 3.121774 3.258571 2.831233 14 1 0 2.851580 2.137151 1.485893 15 1 0 1.478238 2.665085 2.478619 16 1 0 2.055971 1.194413 4.228969 17 1 0 3.788778 1.234374 3.822156 18 1 0 2.744807 -0.767417 3.176246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417586 0.000000 3 H 1.962179 0.972461 0.000000 4 C 1.535884 2.394708 3.249777 0.000000 5 H 2.143208 2.448799 3.391014 1.089536 0.000000 6 H 2.173728 3.305664 4.067213 1.091113 1.776569 7 H 2.172979 2.856690 3.697957 1.089089 1.774369 8 H 1.095937 2.077100 2.346040 2.164041 2.646898 9 H 1.095329 2.073436 2.321856 2.164450 3.019705 10 O 3.608762 2.847551 1.891370 5.035450 5.276901 11 C 4.420073 3.617460 2.689563 5.835011 5.917431 12 C 4.119324 3.702229 2.922064 5.524979 5.644920 13 H 5.150550 4.778632 4.008250 6.532755 6.631871 14 H 3.700199 3.620519 2.872673 5.171434 5.494335 15 H 3.741932 3.292356 2.726671 4.981093 4.943043 16 H 4.714051 3.665329 2.867368 5.976459 5.863477 17 H 5.390601 4.643038 3.688930 6.845764 6.981743 18 H 4.202467 3.283996 2.427341 5.521173 5.721661 6 7 8 9 10 6 H 0.000000 7 H 1.777828 0.000000 8 H 2.360859 3.038683 0.000000 9 H 2.671437 2.373948 1.774469 0.000000 10 O 5.779156 5.377531 3.781215 3.544273 0.000000 11 C 6.496364 6.365780 4.303253 4.587623 1.436170 12 C 5.960863 6.253346 3.630066 4.407046 2.400605 13 H 6.893143 7.301073 4.559445 5.426304 3.294723 14 H 5.508600 5.859022 3.154362 3.787440 2.422233 15 H 5.396233 5.813020 3.184815 4.287268 2.893366 16 H 6.716481 6.516791 4.673829 5.063605 2.075993 17 H 7.488815 7.331247 5.258237 5.427834 2.077679 18 H 6.362498 5.715950 4.552060 4.075048 0.963996 11 12 13 14 15 11 C 0.000000 12 C 1.535253 0.000000 13 H 2.167428 1.090052 0.000000 14 H 2.141885 1.089395 1.772153 0.000000 15 H 2.169914 1.087319 1.782631 1.774905 0.000000 16 H 1.092271 2.169915 2.711152 3.007692 2.358045 17 H 1.092115 2.170818 2.350361 2.674223 3.031604 18 H 1.979679 3.252248 4.058290 3.362322 3.724642 16 17 18 16 H 0.000000 17 H 1.780369 0.000000 18 H 2.330558 2.348243 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.845969 0.199100 -0.402215 2 8 0 -1.078137 -0.514122 0.552406 3 1 0 -0.153652 -0.547525 0.252585 4 6 0 -3.309185 0.206337 0.064566 5 1 0 -3.319762 0.268097 1.152298 6 1 0 -3.838058 1.067237 -0.347349 7 1 0 -3.814516 -0.707475 -0.244793 8 1 0 -1.487666 1.230371 -0.498012 9 1 0 -1.777157 -0.278757 -1.385405 10 8 0 1.551251 -1.018206 -0.417524 11 6 0 2.510401 -0.178087 0.243396 12 6 0 2.109619 1.281416 -0.013950 13 1 0 2.994885 1.917328 -0.025405 14 1 0 1.626522 1.334462 -0.988929 15 1 0 1.415962 1.626058 0.749152 16 1 0 2.504664 -0.387516 1.315386 17 1 0 3.508526 -0.372562 -0.154903 18 1 0 1.766144 -1.943688 -0.254460 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7236015 1.1044424 1.0153114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 250.1933412675 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 250.1761094593 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997189 -0.073144 0.002685 0.016017 Ang= -8.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.216600961 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0042 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 -0.007855112 -0.001706029 -0.004365003 2 8 0.000766079 0.001626265 0.003253532 3 1 -0.000348477 -0.005123320 -0.001667154 4 6 0.009059385 0.002550910 0.003931534 5 1 -0.002118753 0.000617554 -0.000884029 6 1 -0.000610668 -0.001361332 -0.001175419 7 1 -0.002303560 -0.001031893 0.000308950 8 1 0.000965666 0.001253487 0.000799133 9 1 0.002155914 0.001108736 -0.000700691 10 8 -0.000527078 0.000402857 -0.000173756 11 6 -0.000494782 0.006324779 -0.004381772 12 6 0.002555537 -0.009410563 0.006042604 13 1 -0.001988938 0.001602374 -0.000119604 14 1 0.000856508 0.002019903 -0.001527871 15 1 -0.001196173 0.001821563 -0.002242210 16 1 0.000979046 0.000019532 0.002497243 17 1 0.001050112 -0.001137263 0.000589590 18 1 -0.000944705 0.000422441 -0.000185076 ------------------------------------------------------------------- Cartesian Forces: Max 0.009410563 RMS 0.002987421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992200 RMS 0.001473882 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 6 DE= 7.47D-04 DEPred=-8.99D-04 R=-8.31D-01 Trust test=-8.31D-01 RLast= 5.20D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00233 0.01235 0.01372 0.01502 Eigenvalues --- 0.03057 0.03981 0.05270 0.06198 0.07355 Eigenvalues --- 0.08063 0.08436 0.09340 0.09469 0.09516 Eigenvalues --- 0.09637 0.09682 0.10569 0.12203 0.12867 Eigenvalues --- 0.13069 0.13926 0.15453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16058 0.16211 0.16365 Eigenvalues --- 0.22026 0.23278 0.34027 0.34104 0.34445 Eigenvalues --- 0.34546 0.34783 0.34804 0.34813 0.34813 Eigenvalues --- 0.34820 0.34896 0.40147 0.41025 0.42659 Eigenvalues --- 0.53239 0.54913 1.87925 RFO step: Lambda=-4.08605547D-04 EMin= 2.16811607D-03 Quartic linear search produced a step of -0.68330. Iteration 1 RMS(Cart)= 0.12765532 RMS(Int)= 0.01824756 Iteration 2 RMS(Cart)= 0.10869889 RMS(Int)= 0.00316793 Iteration 3 RMS(Cart)= 0.00544139 RMS(Int)= 0.00020858 Iteration 4 RMS(Cart)= 0.00000680 RMS(Int)= 0.00020852 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67885 0.00230 0.01115 -0.00425 0.00690 2.68575 R2 2.90240 -0.00462 -0.01983 0.00709 -0.01274 2.88966 R3 2.07102 0.00128 0.00123 0.00205 0.00328 2.07431 R4 2.06987 0.00121 0.00150 0.00167 0.00317 2.07304 R5 1.83769 -0.00109 -0.00062 -0.00025 -0.00087 1.83681 R6 3.57417 0.00039 -0.00675 0.01055 0.00381 3.57798 R7 2.05892 0.00102 0.00227 0.00071 0.00298 2.06191 R8 2.06191 0.00035 0.00207 -0.00101 0.00106 2.06297 R9 2.05808 0.00108 0.00265 0.00029 0.00293 2.06101 R10 2.71397 0.00168 0.01230 -0.00585 0.00645 2.72042 R11 1.82169 -0.00057 -0.00025 -0.00076 -0.00102 1.82067 R12 2.90121 -0.00442 -0.01941 0.00681 -0.01259 2.88861 R13 2.06409 0.00123 0.00142 0.00145 0.00287 2.06697 R14 2.06380 0.00116 0.00125 0.00173 0.00298 2.06678 R15 2.05990 0.00014 0.00203 -0.00092 0.00111 2.06101 R16 2.05866 0.00117 0.00226 0.00085 0.00311 2.06177 R17 2.05473 0.00161 0.00275 0.00036 0.00311 2.05784 A1 1.88991 0.00062 0.00289 -0.00029 0.00260 1.89251 A2 1.93394 -0.00045 -0.00486 0.00080 -0.00405 1.92989 A3 1.92938 -0.00097 -0.00609 0.00051 -0.00556 1.92381 A4 1.91092 0.00074 0.00818 -0.00004 0.00815 1.91906 A5 1.91209 0.00109 0.00878 0.00016 0.00894 1.92104 A6 1.88759 -0.00099 -0.00875 -0.00113 -0.00985 1.87774 A7 1.90137 -0.00089 -0.00802 0.00439 -0.00363 1.89774 A8 1.88907 0.00210 0.01047 0.00238 0.01287 1.90194 A9 1.92918 0.00097 0.00832 -0.00216 0.00618 1.93536 A10 1.93025 0.00207 0.01208 0.00130 0.01340 1.94365 A11 1.90441 -0.00150 -0.01077 0.00074 -0.01001 1.89440 A12 1.90354 -0.00200 -0.00988 -0.00233 -0.01220 1.89135 A13 1.90698 -0.00170 -0.01106 0.00007 -0.01097 1.89602 A14 1.86857 0.00185 0.00571 -0.00293 0.00249 1.87105 A15 1.96051 -0.00099 0.00234 -0.00418 -0.00164 1.95887 A16 1.91227 -0.00034 -0.00612 -0.00050 -0.00752 1.90476 A17 1.88034 -0.00037 0.00182 -0.00030 0.00152 1.88186 A18 1.91345 -0.00019 -0.00578 0.00164 -0.00412 1.90932 A19 1.91598 -0.00003 -0.00543 0.00189 -0.00352 1.91247 A20 1.92348 0.00077 0.00892 -0.00093 0.00799 1.93147 A21 1.92489 0.00073 0.00908 -0.00164 0.00744 1.93233 A22 1.90561 -0.00091 -0.00875 -0.00062 -0.00931 1.89630 A23 1.92234 0.00134 0.00893 -0.00226 0.00670 1.92904 A24 1.88817 0.00234 0.01145 0.00328 0.01474 1.90291 A25 1.92861 0.00286 0.01287 0.00202 0.01491 1.94351 A26 1.89899 -0.00171 -0.01059 -0.00014 -0.01071 1.88827 A27 1.91831 -0.00256 -0.01270 -0.00038 -0.01305 1.90527 A28 1.90686 -0.00228 -0.01067 -0.00252 -0.01318 1.89368 A29 3.36490 -0.00499 -0.31403 -0.03051 -0.34461 3.02030 A30 3.10930 -0.00018 -0.03271 0.06209 0.02918 3.13848 D1 3.11230 -0.00018 0.00892 -0.01214 -0.00322 3.10908 D2 -1.07487 0.00085 0.01785 -0.01190 0.00598 -1.06889 D3 1.01758 -0.00132 0.00003 -0.01246 -0.01245 1.00513 D4 0.61479 0.00095 -0.01778 0.02063 0.00285 0.61764 D5 2.69949 0.00099 -0.01942 0.02173 0.00231 2.70180 D6 -1.46948 0.00087 -0.01959 0.02124 0.00164 -1.46783 D7 -1.49557 0.00068 -0.01858 0.01987 0.00128 -1.49429 D8 0.58913 0.00072 -0.02022 0.02096 0.00075 0.58988 D9 2.70335 0.00060 -0.02039 0.02047 0.00008 2.70343 D10 2.72029 0.00080 -0.01816 0.02117 0.00302 2.72331 D11 -1.47819 0.00083 -0.01980 0.02227 0.00248 -1.47571 D12 0.63603 0.00071 -0.01996 0.02178 0.00181 0.63784 D13 1.86057 0.00001 0.09884 -0.10371 -0.00588 1.85469 D14 -2.32119 -0.00005 0.07404 -0.09835 -0.02330 -2.34449 D15 -0.98702 -0.00002 0.00659 -0.00850 -0.00211 -0.98913 D16 1.10636 0.00058 0.01511 -0.00886 0.00606 1.11243 D17 -3.08357 -0.00067 -0.00233 -0.00743 -0.00999 -3.09356 D18 -3.11741 0.00024 0.00387 -0.00134 0.00274 -3.11467 D19 -1.02402 0.00084 0.01238 -0.00170 0.01092 -1.01311 D20 1.06923 -0.00041 -0.00505 -0.00028 -0.00514 1.06409 D21 -2.61686 -0.00108 0.01978 -0.02254 -0.00277 -2.61963 D22 -0.54329 -0.00097 0.01914 -0.02205 -0.00291 -0.54621 D23 1.54350 -0.00063 0.02109 -0.02190 -0.00080 1.54269 D24 1.57930 -0.00106 0.02050 -0.02381 -0.00332 1.57598 D25 -2.63032 -0.00096 0.01986 -0.02332 -0.00347 -2.63379 D26 -0.54353 -0.00062 0.02181 -0.02317 -0.00136 -0.54489 D27 -0.52595 -0.00091 0.01961 -0.02138 -0.00177 -0.52771 D28 1.54762 -0.00080 0.01897 -0.02088 -0.00192 1.54571 D29 -2.64877 -0.00046 0.02092 -0.02074 0.00019 -2.64858 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.679659 0.001800 NO RMS Displacement 0.235187 0.001200 NO Predicted change in Energy=-3.902135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158311 0.065050 0.135457 2 8 0 0.087301 -0.205691 1.528860 3 1 0 0.989329 -0.218375 1.890757 4 6 0 -1.260009 0.037233 -0.435395 5 1 0 -1.949430 0.441288 0.307551 6 1 0 -1.327838 0.645832 -1.339145 7 1 0 -1.571550 -0.979891 -0.676016 8 1 0 0.615134 1.046894 -0.043949 9 1 0 0.780591 -0.686617 -0.365728 10 8 0 2.722718 -0.016647 2.625312 11 6 0 2.731269 1.219439 3.363157 12 6 0 2.323782 2.338871 2.405342 13 1 0 2.791835 3.280117 2.695995 14 1 0 2.661950 2.086773 1.399133 15 1 0 1.242797 2.468740 2.384167 16 1 0 2.026999 1.149549 4.197122 17 1 0 3.732418 1.399438 3.764983 18 1 0 2.953854 -0.739994 3.218267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421237 0.000000 3 H 1.962651 0.972001 0.000000 4 C 1.529143 2.394276 3.245896 0.000000 5 H 2.147962 2.461392 3.402646 1.091115 0.000000 6 H 2.172647 3.309556 4.067970 1.091676 1.771955 7 H 2.177799 2.865772 3.704906 1.090641 1.769166 8 H 1.097675 2.078776 2.341797 2.165365 2.658440 9 H 1.097006 2.073983 2.313989 2.166301 3.029602 10 O 3.575226 2.860659 1.893384 5.023241 5.235522 11 C 4.286114 3.519405 2.696224 5.635327 5.643686 12 C 3.874520 3.499267 2.930029 5.119657 5.124636 13 H 4.881440 4.563723 4.017073 6.061299 6.020233 14 H 3.457232 3.449789 2.890166 4.790394 5.016374 15 H 3.465621 3.036331 2.743772 4.486223 4.314303 16 H 4.600571 3.566332 2.875290 5.788081 5.607351 17 H 5.265766 4.567665 3.695210 6.665066 6.719768 18 H 4.238735 3.369970 2.427700 5.631161 5.823220 6 7 8 9 10 6 H 0.000000 7 H 1.772600 0.000000 8 H 2.369287 3.047778 0.000000 9 H 2.677393 2.390576 1.770869 0.000000 10 O 5.706382 5.501576 3.563423 3.628641 0.000000 11 C 6.238350 6.298113 4.014495 4.619824 1.439582 12 C 5.497444 5.973488 3.253877 4.383360 2.399167 13 H 6.339835 6.968303 4.151218 5.399465 3.298246 14 H 5.049048 5.624340 2.711696 3.787604 2.435484 15 H 4.877931 5.401696 2.882943 4.210918 2.902665 16 H 6.492989 6.421179 4.471084 5.073917 2.077167 17 H 7.226772 7.315446 4.934543 5.488869 2.079336 18 H 6.404951 5.975138 4.393704 4.191770 0.963457 11 12 13 14 15 11 C 0.000000 12 C 1.528588 0.000000 13 H 2.166833 1.090640 0.000000 14 H 2.148130 1.091040 1.767141 0.000000 15 H 2.175941 1.088964 1.776257 1.769233 0.000000 16 H 1.093792 2.170955 2.716188 3.018327 2.375298 17 H 1.093692 2.171500 2.358895 2.686182 3.041097 18 H 1.977350 3.246113 4.057130 3.374176 3.730872 16 17 18 16 H 0.000000 17 H 1.776976 0.000000 18 H 2.321118 2.341416 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.781455 0.007577 -0.457345 2 8 0 -1.017191 -0.595490 0.578090 3 1 0 -0.137659 -0.816793 0.228473 4 6 0 -3.178293 0.310223 0.086279 5 1 0 -3.095809 0.599273 1.135172 6 1 0 -3.640927 1.131279 -0.464715 7 1 0 -3.828033 -0.563289 0.020610 8 1 0 -1.303668 0.934684 -0.799519 9 1 0 -1.851120 -0.667159 -1.319495 10 8 0 1.637693 -1.035222 -0.392268 11 6 0 2.443481 -0.038224 0.262788 12 6 0 1.836933 1.330459 -0.046060 13 1 0 2.611511 2.098175 -0.057720 14 1 0 1.373200 1.299491 -1.033158 15 1 0 1.076305 1.601147 0.684703 16 1 0 2.446880 -0.224612 1.340577 17 1 0 3.471499 -0.097845 -0.105705 18 1 0 1.989822 -1.908865 -0.189776 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3060731 1.1902466 1.0809613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.6642457951 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.6465687301 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.93D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999228 -0.039176 0.002966 0.000634 Ang= -4.50 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999370 0.032112 0.000379 -0.015124 Ang= 4.07 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(RB3LYP) = -310.217896328 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0042 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 -0.003757881 -0.000489338 -0.001670239 2 8 0.000272650 -0.000909078 0.001224384 3 1 -0.000063757 -0.000185211 -0.001015513 4 6 0.004227117 0.000347274 0.001791827 5 1 -0.000373097 0.001058949 -0.000569883 6 1 -0.000034553 -0.000971926 -0.000969000 7 1 -0.000917986 -0.000281233 0.000919959 8 1 -0.000116981 0.000363507 0.000914358 9 1 0.000809723 0.000984472 -0.000826324 10 8 -0.000800109 -0.000869213 0.000266617 11 6 -0.001520653 0.003304390 -0.002826983 12 6 0.001711036 -0.003564827 0.002898390 13 1 -0.001319732 0.000734286 0.000591011 14 1 0.000998424 0.000946342 -0.000103979 15 1 -0.000444994 -0.000296619 -0.001207072 16 1 0.000826025 0.000786699 0.001093900 17 1 0.000608398 -0.000807890 -0.000590767 18 1 -0.000103631 -0.000150585 0.000079316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227117 RMS 0.001409360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225793 RMS 0.000718536 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 DE= -5.48D-04 DEPred=-3.90D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 7.1352D-01 8.4371D-01 Trust test= 1.41D+00 RLast= 2.81D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00414 0.01062 0.01241 0.01512 Eigenvalues --- 0.01649 0.04039 0.05286 0.06198 0.07337 Eigenvalues --- 0.08066 0.08402 0.09295 0.09402 0.09444 Eigenvalues --- 0.09560 0.09597 0.10588 0.12074 0.12450 Eigenvalues --- 0.13084 0.13950 0.15319 0.15986 0.16000 Eigenvalues --- 0.16000 0.16013 0.16052 0.16102 0.16344 Eigenvalues --- 0.22016 0.23731 0.34022 0.34051 0.34442 Eigenvalues --- 0.34467 0.34798 0.34807 0.34813 0.34813 Eigenvalues --- 0.34829 0.34913 0.40112 0.42531 0.46789 Eigenvalues --- 0.53361 0.54930 1.87922 RFO step: Lambda=-1.05638445D-03 EMin= 1.56365344D-03 Quartic linear search produced a step of 0.36821. Iteration 1 RMS(Cart)= 0.16214639 RMS(Int)= 0.01600061 Iteration 2 RMS(Cart)= 0.06009072 RMS(Int)= 0.00149211 Iteration 3 RMS(Cart)= 0.00278220 RMS(Int)= 0.00042207 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00042207 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68575 0.00059 -0.00347 -0.01079 -0.01426 2.67149 R2 2.88966 -0.00313 0.00599 0.01160 0.01759 2.90725 R3 2.07431 0.00013 0.00055 0.00222 0.00276 2.07707 R4 2.07304 0.00016 0.00036 0.00176 0.00212 2.07516 R5 1.83681 -0.00040 0.00001 -0.00115 -0.00109 1.83572 R6 3.57798 0.00004 0.00504 0.01838 0.02339 3.60137 R7 2.06191 0.00024 -0.00013 0.00026 0.00013 2.06204 R8 2.06297 0.00026 -0.00073 -0.00156 -0.00229 2.06068 R9 2.06101 0.00032 -0.00035 -0.00016 -0.00050 2.06051 R10 2.72042 0.00089 -0.00425 -0.01248 -0.01674 2.70368 R11 1.82067 0.00014 -0.00024 -0.00043 -0.00066 1.82001 R12 2.88861 -0.00323 0.00582 0.01088 0.01671 2.90532 R13 2.06697 0.00025 0.00029 0.00197 0.00226 2.06923 R14 2.06678 0.00021 0.00042 0.00217 0.00259 2.06937 R15 2.06101 0.00022 -0.00068 -0.00161 -0.00229 2.05872 R16 2.06177 0.00019 -0.00007 0.00026 0.00019 2.06195 R17 2.05784 0.00044 -0.00034 0.00055 0.00022 2.05806 A1 1.89251 0.00028 -0.00060 -0.00147 -0.00207 1.89045 A2 1.92989 -0.00011 0.00113 0.00574 0.00685 1.93675 A3 1.92381 -0.00023 0.00123 0.00489 0.00611 1.92992 A4 1.91906 0.00010 -0.00141 -0.00636 -0.00778 1.91128 A5 1.92104 0.00025 -0.00144 -0.00460 -0.00605 1.91498 A6 1.87774 -0.00029 0.00109 0.00176 0.00278 1.88052 A7 1.89774 -0.00035 0.00299 0.00720 0.01018 1.90792 A8 1.90194 0.00056 -0.00090 0.00026 -0.00065 1.90130 A9 1.93536 0.00029 -0.00221 -0.00677 -0.00900 1.92636 A10 1.94365 0.00041 -0.00158 -0.00494 -0.00654 1.93711 A11 1.89440 -0.00038 0.00212 0.00615 0.00827 1.90267 A12 1.89135 -0.00049 0.00083 0.00088 0.00171 1.89305 A13 1.89602 -0.00043 0.00192 0.00486 0.00674 1.90276 A14 1.87105 0.00020 -0.00216 -0.00554 -0.00816 1.86289 A15 1.95887 -0.00017 -0.00187 -0.00882 -0.01029 1.94858 A16 1.90476 0.00005 0.00053 0.00179 0.00046 1.90522 A17 1.88186 0.00069 -0.00042 0.00137 0.00098 1.88283 A18 1.90932 -0.00023 0.00159 0.00689 0.00847 1.91780 A19 1.91247 -0.00028 0.00163 0.00626 0.00788 1.92034 A20 1.93147 -0.00006 -0.00186 -0.00850 -0.01039 1.92108 A21 1.93233 0.00001 -0.00215 -0.00853 -0.01070 1.92163 A22 1.89630 -0.00013 0.00129 0.00278 0.00392 1.90022 A23 1.92904 0.00043 -0.00235 -0.00598 -0.00835 1.92069 A24 1.90291 0.00051 -0.00074 0.00022 -0.00053 1.90238 A25 1.94351 0.00051 -0.00145 -0.00345 -0.00492 1.93859 A26 1.88827 -0.00040 0.00176 0.00498 0.00674 1.89502 A27 1.90527 -0.00064 0.00204 0.00267 0.00467 1.90994 A28 1.89368 -0.00045 0.00089 0.00195 0.00284 1.89652 A29 3.02030 -0.00002 0.04233 0.00232 0.04455 3.06484 A30 3.13848 -0.00088 0.02837 -0.31687 -0.28883 2.84965 D1 3.10908 -0.00008 -0.00599 -0.03112 -0.03712 3.07196 D2 -1.06889 0.00015 -0.00742 -0.03638 -0.04383 -1.11272 D3 1.00513 -0.00042 -0.00460 -0.02752 -0.03208 0.97304 D4 0.61764 0.00079 0.01063 0.05512 0.06576 0.68340 D5 2.70180 0.00085 0.01132 0.05874 0.07004 2.77185 D6 -1.46783 0.00078 0.01116 0.05690 0.06807 -1.39976 D7 -1.49429 0.00068 0.01049 0.05287 0.06336 -1.43092 D8 0.58988 0.00074 0.01117 0.05648 0.06765 0.65753 D9 2.70343 0.00067 0.01101 0.05465 0.06568 2.76911 D10 2.72331 0.00083 0.01090 0.05741 0.06830 2.79161 D11 -1.47571 0.00090 0.01158 0.06102 0.07259 -1.40312 D12 0.63784 0.00083 0.01143 0.05919 0.07062 0.70846 D13 1.85469 0.00004 -0.05543 -0.08548 -0.14300 1.71170 D14 -2.34449 -0.00005 -0.04848 -0.15466 -0.20105 -2.54554 D15 -0.98913 -0.00002 -0.00433 -0.01480 -0.01950 -1.00863 D16 1.11243 0.00019 -0.00591 -0.02025 -0.02656 1.08586 D17 -3.09356 -0.00028 -0.00243 -0.00895 -0.01172 -3.10528 D18 -3.11467 0.00004 -0.00108 -0.00187 -0.00257 -3.11724 D19 -1.01311 0.00025 -0.00265 -0.00732 -0.00963 -1.02274 D20 1.06409 -0.00022 0.00083 0.00398 0.00521 1.06930 D21 -2.61963 -0.00092 -0.01168 -0.06177 -0.07344 -2.69307 D22 -0.54621 -0.00084 -0.01139 -0.05913 -0.07052 -0.61673 D23 1.54269 -0.00075 -0.01166 -0.05871 -0.07038 1.47232 D24 1.57598 -0.00103 -0.01227 -0.06605 -0.07828 1.49769 D25 -2.63379 -0.00095 -0.01198 -0.06340 -0.07536 -2.70915 D26 -0.54489 -0.00086 -0.01225 -0.06298 -0.07522 -0.62011 D27 -0.52771 -0.00083 -0.01122 -0.05829 -0.06953 -0.59724 D28 1.54571 -0.00075 -0.01093 -0.05565 -0.06660 1.47911 D29 -2.64858 -0.00066 -0.01120 -0.05522 -0.06646 -2.71504 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.747257 0.001800 NO RMS Displacement 0.207279 0.001200 NO Predicted change in Energy=-6.768822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118406 0.140572 0.060443 2 8 0 0.233438 -0.243346 1.416134 3 1 0 1.166128 -0.200254 1.684265 4 6 0 -1.349057 -0.032039 -0.368038 5 1 0 -1.996704 0.281951 0.452115 6 1 0 -1.563211 0.580564 -1.244377 7 1 0 -1.567810 -1.074503 -0.601130 8 1 0 0.420612 1.188150 -0.078674 9 1 0 0.764960 -0.481238 -0.572965 10 8 0 2.762110 -0.025367 2.711004 11 6 0 2.664592 1.215846 3.415881 12 6 0 2.480200 2.334885 2.377882 13 1 0 2.845386 3.279828 2.778594 14 1 0 3.057382 2.089735 1.484940 15 1 0 1.433057 2.440598 2.097860 16 1 0 1.807993 1.190697 4.097498 17 1 0 3.575690 1.389035 3.998175 18 1 0 2.856290 -0.743105 3.346264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413693 0.000000 3 H 1.962316 0.971422 0.000000 4 C 1.538452 2.394204 3.250599 0.000000 5 H 2.155709 2.485720 3.428443 1.091185 0.000000 6 H 2.173472 3.314378 4.078715 1.090466 1.776280 7 H 2.181149 2.829253 3.669027 1.090374 1.770095 8 H 1.099136 2.078140 2.364616 2.168944 2.635593 9 H 1.098128 2.072589 2.309757 2.170908 3.043030 10 O 3.747290 2.849277 1.905764 5.136364 5.276678 11 C 4.347211 3.469688 2.692439 5.655496 5.602120 12 C 3.970341 3.552489 2.938506 5.273103 5.288269 13 H 4.967866 4.592529 4.016022 6.201863 6.151879 14 H 3.803421 3.663694 2.976679 5.229928 5.466131 15 H 3.342080 3.017846 2.686338 4.464834 4.373957 16 H 4.500587 3.424239 2.858395 5.603842 5.346995 17 H 5.386762 4.527941 3.699460 6.733231 6.697145 18 H 4.367324 3.294618 2.431784 5.655669 5.742681 6 7 8 9 10 6 H 0.000000 7 H 1.775678 0.000000 8 H 2.379828 3.057185 0.000000 9 H 2.645486 2.407192 1.774755 0.000000 10 O 5.892418 5.551497 3.838950 3.870514 0.000000 11 C 6.324232 6.268596 4.153086 4.732820 1.430724 12 C 5.705049 6.073288 3.404640 4.424941 2.400257 13 H 6.550271 7.061093 4.291693 5.450389 3.306935 14 H 5.574643 5.979673 3.195356 4.012490 2.462534 15 H 4.858796 5.352166 2.707576 4.014572 2.867632 16 H 6.346094 6.213234 4.400595 5.069172 2.076419 17 H 7.385545 7.326542 5.159027 5.682732 2.078282 18 H 6.508308 5.938384 4.625199 4.450010 0.963106 11 12 13 14 15 11 C 0.000000 12 C 1.537429 0.000000 13 H 2.167681 1.089425 0.000000 14 H 2.155573 1.091138 1.770538 0.000000 15 H 2.180339 1.089081 1.778308 1.771216 0.000000 16 H 1.094987 2.172120 2.679582 3.032276 2.387757 17 H 1.095062 2.172574 2.365548 2.660070 3.050878 18 H 1.969539 3.248573 4.062801 3.395577 3.704061 16 17 18 16 H 0.000000 17 H 1.781560 0.000000 18 H 2.324407 2.342764 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.848338 0.140898 -0.461268 2 8 0 -1.008250 -0.633906 0.370873 3 1 0 -0.149874 -0.759080 -0.066372 4 6 0 -3.231102 0.240100 0.205783 5 1 0 -3.097307 0.358041 1.282294 6 1 0 -3.778131 1.100652 -0.180640 7 1 0 -3.816428 -0.662385 0.027369 8 1 0 -1.436997 1.149950 -0.605192 9 1 0 -1.946892 -0.324668 -1.450925 10 8 0 1.705971 -1.044166 -0.392721 11 6 0 2.413957 -0.061859 0.369383 12 6 0 1.921517 1.325167 -0.074859 13 1 0 2.693276 2.071875 0.108613 14 1 0 1.708857 1.300712 -1.144794 15 1 0 1.012339 1.606086 0.454836 16 1 0 2.217588 -0.206176 1.436907 17 1 0 3.490588 -0.153708 0.191646 18 1 0 1.985003 -1.922559 -0.113189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3741796 1.1545103 1.0474229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 251.4561280152 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 251.4386737079 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.82D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999585 -0.028719 0.002248 0.000952 Ang= -3.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.218295909 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0042 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 -0.009211650 -0.000555607 -0.006328833 2 8 0.001673588 -0.001219342 0.002913306 3 1 -0.000760279 -0.000905630 0.001926750 4 6 0.009672030 0.001052329 0.003136973 5 1 -0.000556858 0.001134013 -0.000732929 6 1 -0.000893819 -0.000638017 -0.001391775 7 1 -0.000847685 -0.000383962 0.000644246 8 1 0.000255625 -0.000265332 0.001017983 9 1 0.000370107 0.001430680 -0.000454844 10 8 0.000542661 -0.002935272 -0.001973120 11 6 -0.001957846 0.010449828 -0.004278306 12 6 0.001495344 -0.008142642 0.005970319 13 1 -0.001356227 0.001585955 -0.000041819 14 1 0.001060868 0.001116539 0.000090231 15 1 -0.000256264 0.000054757 -0.000894264 16 1 0.001264870 0.000194651 0.000960589 17 1 0.000079981 -0.001356694 -0.000432744 18 1 -0.000574445 -0.000616255 -0.000131764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449828 RMS 0.003100086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007625475 RMS 0.001548550 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.00D-04 DEPred=-6.77D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.2000D+00 1.4789D+00 Trust test= 5.90D-01 RLast= 4.93D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00455 0.01116 0.01273 0.01392 Eigenvalues --- 0.01724 0.04283 0.05292 0.06198 0.07329 Eigenvalues --- 0.07840 0.08417 0.09216 0.09436 0.09468 Eigenvalues --- 0.09582 0.09617 0.10651 0.11476 0.12293 Eigenvalues --- 0.13088 0.13876 0.13957 0.15981 0.16000 Eigenvalues --- 0.16000 0.16015 0.16058 0.16156 0.16471 Eigenvalues --- 0.22071 0.23790 0.33781 0.34031 0.34311 Eigenvalues --- 0.34448 0.34696 0.34806 0.34813 0.34815 Eigenvalues --- 0.34820 0.34917 0.40023 0.42480 0.48640 Eigenvalues --- 0.53236 0.54975 1.87923 RFO step: Lambda=-1.75223409D-03 EMin= 1.67798362D-03 Quartic linear search produced a step of -0.21693. Iteration 1 RMS(Cart)= 0.15996975 RMS(Int)= 0.00670960 Iteration 2 RMS(Cart)= 0.01679720 RMS(Int)= 0.00013136 Iteration 3 RMS(Cart)= 0.00007066 RMS(Int)= 0.00012197 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67149 0.00452 0.00309 -0.00271 0.00039 2.67188 R2 2.90725 -0.00763 -0.00382 -0.00807 -0.01188 2.89537 R3 2.07707 -0.00031 -0.00060 0.00478 0.00418 2.08125 R4 2.07516 -0.00033 -0.00046 0.00400 0.00354 2.07870 R5 1.83572 -0.00013 0.00024 -0.00261 -0.00238 1.83334 R6 3.60137 -0.00010 -0.00508 0.02655 0.02148 3.62285 R7 2.06204 0.00011 -0.00003 0.00287 0.00284 2.06488 R8 2.06068 0.00094 0.00050 0.00096 0.00145 2.06213 R9 2.06051 0.00040 0.00011 0.00315 0.00326 2.06377 R10 2.70368 0.00401 0.00363 -0.00549 -0.00186 2.70181 R11 1.82001 0.00032 0.00014 -0.00043 -0.00029 1.81972 R12 2.90532 -0.00745 -0.00362 -0.00895 -0.01257 2.89275 R13 2.06923 -0.00040 -0.00049 0.00409 0.00360 2.07283 R14 2.06937 -0.00038 -0.00056 0.00451 0.00395 2.07332 R15 2.05872 0.00091 0.00050 0.00084 0.00134 2.06005 R16 2.06195 0.00024 -0.00004 0.00306 0.00302 2.06497 R17 2.05806 0.00044 -0.00005 0.00444 0.00439 2.06246 A1 1.89045 0.00095 0.00045 0.00650 0.00692 1.89737 A2 1.93675 -0.00054 -0.00149 0.00031 -0.00120 1.93554 A3 1.92992 -0.00044 -0.00132 -0.00154 -0.00291 1.92702 A4 1.91128 0.00027 0.00169 0.00167 0.00336 1.91464 A5 1.91498 0.00018 0.00131 0.00428 0.00559 1.92057 A6 1.88052 -0.00042 -0.00060 -0.01117 -0.01176 1.86875 A7 1.90792 0.00011 -0.00221 0.00798 0.00578 1.91369 A8 1.90130 0.00055 0.00014 0.01401 0.01409 1.91539 A9 1.92636 0.00123 0.00195 0.00192 0.00385 1.93021 A10 1.93711 0.00046 0.00142 0.00647 0.00786 1.94497 A11 1.90267 -0.00092 -0.00179 -0.00412 -0.00596 1.89670 A12 1.89305 -0.00047 -0.00037 -0.01143 -0.01185 1.88120 A13 1.90276 -0.00091 -0.00146 -0.00725 -0.00871 1.89405 A14 1.86289 -0.00031 0.00177 -0.01001 -0.00814 1.85475 A15 1.94858 -0.00042 0.00223 -0.01812 -0.01614 1.93245 A16 1.90522 0.00040 -0.00010 -0.00348 -0.00311 1.90211 A17 1.88283 0.00031 -0.00021 0.01004 0.00979 1.89263 A18 1.91780 -0.00043 -0.00184 0.00047 -0.00139 1.91640 A19 1.92034 -0.00043 -0.00171 0.00001 -0.00173 1.91862 A20 1.92108 0.00039 0.00225 -0.00124 0.00102 1.92210 A21 1.92163 0.00054 0.00232 0.00023 0.00254 1.92417 A22 1.90022 -0.00037 -0.00085 -0.00934 -0.01017 1.89005 A23 1.92069 0.00126 0.00181 0.00388 0.00566 1.92635 A24 1.90238 0.00059 0.00011 0.01557 0.01559 1.91797 A25 1.93859 0.00044 0.00107 0.00942 0.01044 1.94903 A26 1.89502 -0.00082 -0.00146 -0.00554 -0.00707 1.88794 A27 1.90994 -0.00114 -0.00101 -0.01408 -0.01509 1.89486 A28 1.89652 -0.00038 -0.00062 -0.00963 -0.01035 1.88617 A29 3.06484 -0.00080 -0.00966 -0.18862 -0.19825 2.86660 A30 2.84965 0.00226 0.06266 0.05519 0.11794 2.96759 D1 3.07196 0.00002 0.00805 -0.04428 -0.03624 3.03572 D2 -1.11272 0.00063 0.00951 -0.03790 -0.02840 -1.14112 D3 0.97304 -0.00053 0.00696 -0.05268 -0.04571 0.92733 D4 0.68340 0.00071 -0.01426 0.09475 0.08049 0.76388 D5 2.77185 0.00068 -0.01519 0.09958 0.08440 2.85624 D6 -1.39976 0.00066 -0.01477 0.09603 0.08124 -1.31852 D7 -1.43092 0.00063 -0.01375 0.08938 0.07562 -1.35530 D8 0.65753 0.00060 -0.01468 0.09421 0.07953 0.73706 D9 2.76911 0.00058 -0.01425 0.09065 0.07638 2.84548 D10 2.79161 0.00087 -0.01482 0.09943 0.08463 2.87624 D11 -1.40312 0.00083 -0.01575 0.10426 0.08854 -1.31458 D12 0.70846 0.00082 -0.01532 0.10070 0.08538 0.79384 D13 1.71170 -0.00015 0.03102 -0.07414 -0.04255 1.66915 D14 -2.54554 0.00029 0.04361 -0.09248 -0.04944 -2.59498 D15 -1.00863 -0.00013 0.00423 -0.02269 -0.01833 -1.02697 D16 1.08586 0.00028 0.00576 -0.01786 -0.01196 1.07390 D17 -3.10528 -0.00072 0.00254 -0.02909 -0.02641 -3.13169 D18 -3.11724 0.00034 0.00056 0.00678 0.00719 -3.11004 D19 -1.02274 0.00075 0.00209 0.01161 0.01357 -1.00917 D20 1.06930 -0.00025 -0.00113 0.00038 -0.00089 1.06842 D21 -2.69307 -0.00093 0.01593 -0.10720 -0.09130 -2.78437 D22 -0.61673 -0.00082 0.01530 -0.10218 -0.08690 -0.70362 D23 1.47232 -0.00064 0.01527 -0.09832 -0.08303 1.38929 D24 1.49769 -0.00083 0.01698 -0.11315 -0.09620 1.40149 D25 -2.70915 -0.00072 0.01635 -0.10813 -0.09180 -2.80095 D26 -0.62011 -0.00053 0.01632 -0.10426 -0.08793 -0.70804 D27 -0.59724 -0.00095 0.01508 -0.10093 -0.08585 -0.68309 D28 1.47911 -0.00084 0.01445 -0.09591 -0.08146 1.39765 D29 -2.71504 -0.00066 0.01442 -0.09205 -0.07759 -2.79262 Item Value Threshold Converged? Maximum Force 0.007625 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.564886 0.001800 NO RMS Displacement 0.168097 0.001200 NO Predicted change in Energy=-1.128643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188406 0.127698 0.155648 2 8 0 0.223452 -0.317818 1.497063 3 1 0 1.144816 -0.399109 1.789805 4 6 0 -1.263659 0.103140 -0.332647 5 1 0 -1.919304 0.515526 0.438092 6 1 0 -1.373522 0.698977 -1.240227 7 1 0 -1.596595 -0.915304 -0.543856 8 1 0 0.591612 1.149020 0.070226 9 1 0 0.810809 -0.519402 -0.479867 10 8 0 2.803593 -0.054069 2.686904 11 6 0 2.648100 1.205063 3.346116 12 6 0 2.320397 2.266033 2.292441 13 1 0 2.546461 3.261997 2.673681 14 1 0 2.923456 2.099061 1.396612 15 1 0 1.268522 2.235199 2.003009 16 1 0 1.837604 1.141401 4.082470 17 1 0 3.573304 1.467474 3.874208 18 1 0 2.982009 -0.732878 3.346194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413898 0.000000 3 H 1.965379 0.970164 0.000000 4 C 1.532165 2.395108 3.249278 0.000000 5 H 2.161626 2.531261 3.471673 1.092690 0.000000 6 H 2.171277 3.328205 4.090099 1.091234 1.774341 7 H 2.182519 2.799091 3.637000 1.092101 1.765117 8 H 1.101349 2.079187 2.379010 2.167534 2.615596 9 H 1.100001 2.072167 2.297268 2.170864 3.060595 10 O 3.644105 2.853492 1.917129 5.068032 5.261877 11 C 4.170119 3.408384 2.693573 5.481732 5.458319 12 C 3.699155 3.421417 2.955946 4.941119 4.947519 13 H 4.660981 4.426723 4.018650 5.790803 5.699475 14 H 3.592598 3.625109 3.091766 4.950351 5.184464 15 H 3.003490 2.804647 2.645815 4.051284 3.945690 16 H 4.378057 3.379222 2.847708 5.494459 5.271391 17 H 5.203866 4.478794 3.704919 6.554025 6.548423 18 H 4.327169 3.346819 2.430850 5.679656 5.834247 6 7 8 9 10 6 H 0.000000 7 H 1.772173 0.000000 8 H 2.404491 3.070307 0.000000 9 H 2.614172 2.440580 1.770391 0.000000 10 O 5.782536 5.526409 3.631431 3.770433 0.000000 11 C 6.120792 6.135575 3.868299 4.581218 1.429738 12 C 5.346068 5.788637 3.028970 4.209893 2.402489 13 H 6.103607 6.705767 3.881248 5.220760 3.326046 14 H 5.232320 5.769115 2.845940 3.852376 2.513003 15 H 4.456338 4.961964 2.318111 3.736576 2.839878 16 H 6.232028 6.117733 4.201268 4.962610 2.076027 17 H 7.156753 7.205885 4.843777 5.526031 2.077796 18 H 6.485069 6.010773 4.470739 4.404364 0.962953 11 12 13 14 15 11 C 0.000000 12 C 1.530776 0.000000 13 H 2.166443 1.090134 0.000000 14 H 2.162317 1.092735 1.767894 0.000000 15 H 2.183656 1.091404 1.771227 1.767784 0.000000 16 H 1.096893 2.168430 2.642742 3.051232 2.417521 17 H 1.097152 2.170129 2.390812 2.638121 3.066400 18 H 1.966497 3.246782 4.074432 3.438630 3.680987 16 17 18 16 H 0.000000 17 H 1.778300 0.000000 18 H 2.316180 2.338798 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.741672 0.047925 -0.458393 2 8 0 -0.972274 -0.724929 0.441513 3 1 0 -0.130939 -0.969314 0.024801 4 6 0 -3.121927 0.293038 0.159949 5 1 0 -3.012188 0.559322 1.213998 6 1 0 -3.633882 1.107758 -0.354759 7 1 0 -3.748244 -0.599927 0.104945 8 1 0 -1.251629 1.012008 -0.666653 9 1 0 -1.847046 -0.475204 -1.420284 10 8 0 1.738614 -1.030552 -0.395204 11 6 0 2.350312 0.028836 0.344847 12 6 0 1.699244 1.349858 -0.072630 13 1 0 2.349800 2.188653 0.175546 14 1 0 1.531294 1.356689 -1.152360 15 1 0 0.737056 1.498537 0.420575 16 1 0 2.208739 -0.138696 1.419586 17 1 0 3.427740 0.054942 0.139395 18 1 0 2.122834 -1.868856 -0.117897 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1321191 1.2422689 1.1132092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 254.2146977883 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 254.1967156025 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.80D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999823 0.014374 0.001564 -0.012074 Ang= 2.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.219347331 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0043 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 -0.004099216 0.000509761 -0.006845911 2 8 -0.001891433 -0.002877750 0.003234068 3 1 0.000754591 0.002261123 0.000223683 4 6 0.005186965 -0.000660876 0.002802859 5 1 0.000897106 0.001174363 -0.000633203 6 1 -0.000053784 -0.000213509 -0.000935660 7 1 0.000586788 0.000058748 0.000847940 8 1 -0.001132703 -0.001438793 0.000879533 9 1 -0.000955188 0.001445188 -0.000053466 10 8 0.000127443 -0.004412047 -0.002468398 11 6 -0.002867637 0.009837214 -0.000579226 12 6 0.000607391 -0.004303941 0.002098746 13 1 -0.000496811 0.000694037 0.000946931 14 1 0.001016753 0.000309298 0.001287109 15 1 0.001132205 -0.001250210 0.000893226 16 1 0.001368458 0.000602504 -0.000319485 17 1 -0.000420871 -0.001230380 -0.001469649 18 1 0.000239944 -0.000504729 0.000090903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837214 RMS 0.002386884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007318324 RMS 0.001652070 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.05D-03 DEPred=-1.13D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.0182D+00 1.3237D+00 Trust test= 9.32D-01 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00341 0.01188 0.01277 0.01516 Eigenvalues --- 0.02516 0.04413 0.05337 0.06199 0.07285 Eigenvalues --- 0.07556 0.08360 0.09079 0.09377 0.09416 Eigenvalues --- 0.09510 0.09534 0.10462 0.11089 0.11980 Eigenvalues --- 0.13150 0.13731 0.13986 0.15980 0.16000 Eigenvalues --- 0.16003 0.16037 0.16149 0.16234 0.17179 Eigenvalues --- 0.22238 0.23307 0.33453 0.34032 0.34250 Eigenvalues --- 0.34448 0.34645 0.34805 0.34813 0.34814 Eigenvalues --- 0.34838 0.34906 0.39715 0.41779 0.42670 Eigenvalues --- 0.53376 0.54957 1.87930 RFO step: Lambda=-1.93744437D-03 EMin= 2.08043313D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.14610447 RMS(Int)= 0.01390926 Iteration 2 RMS(Cart)= 0.04179938 RMS(Int)= 0.00076382 Iteration 3 RMS(Cart)= 0.00105505 RMS(Int)= 0.00002604 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67188 0.00400 0.00000 0.00846 0.00846 2.68034 R2 2.89537 -0.00694 -0.00000 -0.02292 -0.02293 2.87244 R3 2.08125 -0.00182 0.00000 0.00065 0.00065 2.08190 R4 2.07870 -0.00136 0.00000 0.00103 0.00103 2.07973 R5 1.83334 0.00141 -0.00000 -0.00004 -0.00004 1.83330 R6 3.62285 0.00081 0.00001 0.03411 0.03411 3.65696 R7 2.06488 -0.00054 0.00000 0.00181 0.00181 2.06670 R8 2.06213 0.00067 0.00000 0.00249 0.00249 2.06463 R9 2.06377 -0.00040 0.00000 0.00252 0.00252 2.06630 R10 2.70181 0.00544 -0.00000 0.00867 0.00867 2.71049 R11 1.81972 0.00046 -0.00000 -0.00004 -0.00004 1.81967 R12 2.89275 -0.00732 -0.00000 -0.02358 -0.02359 2.86916 R13 2.07283 -0.00126 0.00000 0.00123 0.00123 2.07406 R14 2.07332 -0.00136 0.00000 0.00132 0.00132 2.07464 R15 2.06005 0.00086 0.00000 0.00260 0.00260 2.06265 R16 2.06497 -0.00054 0.00000 0.00224 0.00224 2.06721 R17 2.06246 -0.00127 0.00000 0.00190 0.00190 2.06436 A1 1.89737 -0.00059 0.00000 0.00499 0.00498 1.90235 A2 1.93554 0.00030 -0.00000 -0.00119 -0.00121 1.93433 A3 1.92702 0.00047 -0.00000 -0.00324 -0.00327 1.92375 A4 1.91464 -0.00007 0.00000 0.00432 0.00431 1.91895 A5 1.92057 -0.00023 0.00000 0.00514 0.00514 1.92572 A6 1.86875 0.00013 -0.00000 -0.01008 -0.01009 1.85866 A7 1.91369 0.00029 0.00000 0.00601 0.00602 1.91971 A8 1.91539 -0.00061 0.00000 0.01172 0.01168 1.92707 A9 1.93021 0.00040 0.00000 0.00585 0.00582 1.93603 A10 1.94497 -0.00091 0.00000 0.00569 0.00567 1.95064 A11 1.89670 -0.00002 -0.00000 -0.00755 -0.00759 1.88911 A12 1.88120 0.00088 -0.00000 -0.00820 -0.00825 1.87295 A13 1.89405 0.00029 -0.00000 -0.00839 -0.00840 1.88565 A14 1.85475 0.00258 -0.00000 0.01410 0.01410 1.86885 A15 1.93245 -0.00060 -0.00001 -0.01886 -0.01882 1.91363 A16 1.90211 -0.00114 -0.00000 -0.00857 -0.00861 1.89350 A17 1.89263 0.00116 0.00000 0.01118 0.01116 1.90378 A18 1.91640 -0.00026 -0.00000 -0.00267 -0.00273 1.91367 A19 1.91862 -0.00081 -0.00000 -0.00645 -0.00650 1.91212 A20 1.92210 -0.00020 0.00000 0.00389 0.00388 1.92598 A21 1.92417 -0.00013 0.00000 0.00390 0.00392 1.92809 A22 1.89005 0.00022 -0.00000 -0.00994 -0.00997 1.88008 A23 1.92635 -0.00016 0.00000 0.00478 0.00476 1.93110 A24 1.91797 -0.00058 0.00001 0.01445 0.01439 1.93236 A25 1.94903 -0.00180 0.00000 0.00512 0.00509 1.95412 A26 1.88794 0.00040 -0.00000 -0.00636 -0.00642 1.88152 A27 1.89486 0.00081 -0.00001 -0.01394 -0.01394 1.88091 A28 1.88617 0.00144 -0.00000 -0.00490 -0.00498 1.88119 A29 2.86660 0.00381 -0.00007 0.01399 0.01392 2.88052 A30 2.96759 -0.00016 0.00004 0.08683 0.08687 3.05445 D1 3.03572 0.00010 -0.00001 -0.02245 -0.02247 3.01326 D2 -1.14112 -0.00018 -0.00001 -0.01463 -0.01465 -1.15577 D3 0.92733 0.00047 -0.00002 -0.02996 -0.02996 0.89737 D4 0.76388 0.00064 0.00003 0.07019 0.07022 0.83410 D5 2.85624 0.00048 0.00003 0.07201 0.07205 2.92830 D6 -1.31852 0.00051 0.00003 0.06919 0.06921 -1.24931 D7 -1.35530 0.00069 0.00003 0.06587 0.06588 -1.28942 D8 0.73706 0.00053 0.00003 0.06769 0.06772 0.80478 D9 2.84548 0.00056 0.00003 0.06486 0.06487 2.91036 D10 2.87624 0.00071 0.00003 0.07251 0.07255 2.94879 D11 -1.31458 0.00055 0.00003 0.07433 0.07438 -1.24020 D12 0.79384 0.00058 0.00003 0.07151 0.07154 0.86538 D13 1.66915 0.00142 -0.00002 0.25898 0.25891 1.92805 D14 -2.59498 0.00138 -0.00002 0.26480 0.26484 -2.33014 D15 -1.02697 -0.00004 -0.00001 -0.01201 -0.01205 -1.03901 D16 1.07390 0.00027 -0.00000 -0.00202 -0.00206 1.07184 D17 -3.13169 -0.00012 -0.00001 -0.01981 -0.01981 3.13168 D18 -3.11004 -0.00017 0.00000 0.00693 0.00694 -3.10310 D19 -1.00917 0.00014 0.00000 0.01693 0.01693 -0.99224 D20 1.06842 -0.00024 -0.00000 -0.00087 -0.00082 1.06760 D21 -2.78437 -0.00045 -0.00003 -0.07647 -0.07652 -2.86088 D22 -0.70362 -0.00042 -0.00003 -0.07228 -0.07231 -0.77594 D23 1.38929 -0.00016 -0.00003 -0.06550 -0.06550 1.32379 D24 1.40149 -0.00073 -0.00003 -0.08244 -0.08251 1.31898 D25 -2.80095 -0.00070 -0.00003 -0.07825 -0.07831 -2.87926 D26 -0.70804 -0.00044 -0.00003 -0.07147 -0.07150 -0.77953 D27 -0.68309 -0.00079 -0.00003 -0.07505 -0.07508 -0.75817 D28 1.39765 -0.00076 -0.00003 -0.07086 -0.07088 1.32677 D29 -2.79262 -0.00051 -0.00003 -0.06408 -0.06407 -2.85669 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.522698 0.001800 NO RMS Displacement 0.182000 0.001200 NO Predicted change in Energy=-1.205168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134189 0.058094 0.082834 2 8 0 0.151695 -0.167626 1.483024 3 1 0 1.065562 -0.275820 1.790135 4 6 0 -1.306046 0.042214 -0.402930 5 1 0 -1.932212 0.667701 0.239528 6 1 0 -1.377453 0.422377 -1.424717 7 1 0 -1.728324 -0.966259 -0.386562 8 1 0 0.603544 1.023706 -0.164196 9 1 0 0.720908 -0.715965 -0.434653 10 8 0 2.802138 -0.007497 2.600836 11 6 0 2.725523 1.200334 3.370622 12 6 0 2.364177 2.352979 2.450809 13 1 0 2.572650 3.309860 2.932795 14 1 0 2.949037 2.309160 1.527401 15 1 0 1.306732 2.341061 2.176887 16 1 0 1.969072 1.088734 4.157976 17 1 0 3.691000 1.386827 3.858831 18 1 0 2.997273 -0.737871 3.197251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418374 0.000000 3 H 1.973278 0.970142 0.000000 4 C 1.520032 2.392877 3.245797 0.000000 5 H 2.160136 2.566461 3.504463 1.093650 0.000000 6 H 2.165750 3.337866 4.097690 1.092553 1.771342 7 H 2.176829 2.769049 3.608394 1.093437 1.761643 8 H 1.101692 2.082492 2.391995 2.160290 2.592256 9 H 1.100545 2.074166 2.293947 2.164344 3.067262 10 O 3.669139 2.880971 1.935182 5.089425 5.333455 11 C 4.339270 3.472597 2.726250 5.642205 5.637548 12 C 3.980784 3.490721 3.005574 5.191724 5.117508 13 H 4.964105 4.478366 4.053897 6.070325 5.876093 14 H 3.882968 3.736517 3.209147 5.193357 5.308446 15 H 3.312378 2.847642 2.656276 4.332062 4.128469 16 H 4.586479 3.469390 2.878369 5.711695 5.545406 17 H 5.354865 4.537341 3.733206 6.703809 6.725847 18 H 4.304695 3.370618 2.434127 5.664661 5.918072 6 7 8 9 10 6 H 0.000000 7 H 1.768950 0.000000 8 H 2.423810 3.073599 0.000000 9 H 2.584408 2.462457 1.764476 0.000000 10 O 5.818835 5.510794 3.680027 3.748017 0.000000 11 C 6.358844 6.216695 4.126612 4.708588 1.434328 12 C 5.722475 5.984695 3.421264 4.521575 2.405445 13 H 6.552005 6.913877 4.323798 5.565601 3.341814 14 H 5.567178 6.022402 3.164685 4.238584 2.557487 15 H 4.884440 5.169255 2.776791 4.063095 2.816326 16 H 6.542914 6.208587 4.533219 5.089901 2.078559 17 H 7.384799 7.275262 5.084190 5.628249 2.077683 18 H 6.468924 5.935245 4.486917 4.286378 0.962930 11 12 13 14 15 11 C 0.000000 12 C 1.518294 0.000000 13 H 2.159898 1.091509 0.000000 14 H 2.162617 1.093921 1.765842 0.000000 15 H 2.176976 1.092412 1.764232 1.766356 0.000000 16 H 1.097543 2.160751 2.607447 3.060996 2.435514 17 H 1.097850 2.162507 2.409628 2.614722 3.069891 18 H 1.964828 3.242120 4.078525 3.474927 3.657716 16 17 18 16 H 0.000000 17 H 1.772960 0.000000 18 H 2.305792 2.330942 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.841095 -0.018174 -0.473636 2 8 0 -0.999504 -0.535650 0.544071 3 1 0 -0.168956 -0.854659 0.157291 4 6 0 -3.200206 0.305379 0.125218 5 1 0 -3.083071 0.874142 1.051964 6 1 0 -3.800257 0.900167 -0.567486 7 1 0 -3.762204 -0.600545 0.368250 8 1 0 -1.402499 0.887702 -0.921683 9 1 0 -1.946729 -0.750136 -1.288665 10 8 0 1.678130 -1.052475 -0.384993 11 6 0 2.428752 -0.039657 0.299158 12 6 0 1.886015 1.325171 -0.085416 13 1 0 2.595196 2.110629 0.181998 14 1 0 1.713742 1.383181 -1.164128 15 1 0 0.940553 1.544922 0.415756 16 1 0 2.349089 -0.190438 1.383372 17 1 0 3.489274 -0.121642 0.027410 18 1 0 2.006058 -1.914642 -0.108650 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3342050 1.1655457 1.0620192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 251.8399195302 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 251.8224604579 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.84D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999396 0.032860 -0.002932 0.010889 Ang= 3.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.220394050 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0043 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 0.002894925 -0.000403658 -0.003649372 2 8 -0.003088042 -0.001873657 0.002582206 3 1 0.001274276 0.002639614 -0.001489963 4 6 -0.001641030 -0.000761125 0.000948136 5 1 0.001762953 0.000814418 -0.000552481 6 1 0.000790851 -0.000244674 -0.000222928 7 1 0.001575194 0.000333922 0.000950311 8 1 -0.001443574 -0.000502942 0.001763390 9 1 -0.001671970 0.000999554 -0.000094937 10 8 -0.001568794 -0.002030206 -0.001864632 11 6 -0.000370751 0.004671000 0.004128688 12 6 -0.001502206 0.000542678 -0.003190644 13 1 0.000224850 -0.000396706 0.001460769 14 1 0.000982822 -0.000657626 0.001967971 15 1 0.000988427 -0.002446129 0.000454145 16 1 0.000873030 0.000681936 -0.000973423 17 1 -0.000610602 -0.000651207 -0.001956109 18 1 0.000529639 -0.000715193 -0.000261127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671000 RMS 0.001712409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003861375 RMS 0.001210657 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.05D-03 DEPred=-1.21D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 2.2261D+00 1.4821D+00 Trust test= 8.69D-01 RLast= 4.94D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00389 0.01136 0.01276 0.01490 Eigenvalues --- 0.02036 0.04421 0.05413 0.06204 0.07229 Eigenvalues --- 0.07903 0.08329 0.09248 0.09332 0.09377 Eigenvalues --- 0.09452 0.09471 0.10388 0.11345 0.12090 Eigenvalues --- 0.13211 0.13969 0.14350 0.15944 0.16000 Eigenvalues --- 0.16004 0.16020 0.16057 0.16611 0.18247 Eigenvalues --- 0.22318 0.25408 0.31580 0.34043 0.34052 Eigenvalues --- 0.34447 0.34464 0.34800 0.34812 0.34815 Eigenvalues --- 0.34824 0.34881 0.35084 0.40189 0.42759 Eigenvalues --- 0.53377 0.54945 1.87926 RFO step: Lambda=-2.14388788D-03 EMin= 2.36691646D-03 Quartic linear search produced a step of 0.70944. Iteration 1 RMS(Cart)= 0.15092186 RMS(Int)= 0.01192582 Iteration 2 RMS(Cart)= 0.01404575 RMS(Int)= 0.00011851 Iteration 3 RMS(Cart)= 0.00012879 RMS(Int)= 0.00005957 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68034 0.00086 0.00600 -0.00787 -0.00187 2.67847 R2 2.87244 -0.00272 -0.01627 0.00322 -0.01305 2.85940 R3 2.08190 -0.00145 0.00046 -0.00163 -0.00117 2.08072 R4 2.07973 -0.00155 0.00073 -0.00302 -0.00229 2.07743 R5 1.83330 0.00005 -0.00003 -0.00192 -0.00195 1.83136 R6 3.65696 -0.00065 0.02420 0.01671 0.04092 3.69788 R7 2.06670 -0.00087 0.00129 -0.00217 -0.00089 2.06581 R8 2.06463 0.00007 0.00177 -0.00082 0.00095 2.06557 R9 2.06630 -0.00090 0.00179 -0.00240 -0.00061 2.06569 R10 2.71049 0.00247 0.00615 -0.00565 0.00050 2.71099 R11 1.81967 0.00049 -0.00003 0.00063 0.00060 1.82027 R12 2.86916 -0.00285 -0.01674 0.00209 -0.01464 2.85451 R13 2.07406 -0.00137 0.00087 -0.00201 -0.00114 2.07291 R14 2.07464 -0.00152 0.00094 -0.00222 -0.00128 2.07335 R15 2.06265 0.00034 0.00184 -0.00000 0.00184 2.06450 R16 2.06721 -0.00111 0.00159 -0.00284 -0.00125 2.06596 R17 2.06436 -0.00104 0.00135 -0.00151 -0.00016 2.06420 A1 1.90235 -0.00125 0.00353 -0.00521 -0.00169 1.90066 A2 1.93433 0.00001 -0.00086 -0.00025 -0.00114 1.93319 A3 1.92375 0.00103 -0.00232 0.00959 0.00726 1.93101 A4 1.91895 0.00012 0.00306 -0.00383 -0.00078 1.91818 A5 1.92572 -0.00056 0.00365 -0.00726 -0.00361 1.92211 A6 1.85866 0.00070 -0.00716 0.00712 -0.00005 1.85862 A7 1.91971 -0.00386 0.00427 -0.02385 -0.01958 1.90013 A8 1.92707 -0.00132 0.00828 -0.00469 0.00357 1.93064 A9 1.93603 -0.00049 0.00413 -0.00896 -0.00487 1.93116 A10 1.95064 -0.00172 0.00402 -0.01518 -0.01120 1.93943 A11 1.88911 0.00078 -0.00539 0.00885 0.00344 1.89255 A12 1.87295 0.00172 -0.00585 0.01085 0.00499 1.87794 A13 1.88565 0.00122 -0.00596 0.01076 0.00475 1.89040 A14 1.86885 -0.00123 0.01000 -0.01111 -0.00103 1.86782 A15 1.91363 0.00036 -0.01335 -0.01243 -0.02579 1.88784 A16 1.89350 0.00108 -0.00611 0.01650 0.01064 1.90414 A17 1.90378 -0.00305 0.00791 -0.01578 -0.00787 1.89591 A18 1.91367 0.00092 -0.00194 0.00943 0.00743 1.92111 A19 1.91212 0.00085 -0.00461 0.00889 0.00424 1.91636 A20 1.92598 0.00055 0.00275 -0.00521 -0.00245 1.92354 A21 1.92809 0.00077 0.00278 -0.00139 0.00141 1.92951 A22 1.88008 0.00003 -0.00707 0.00460 -0.00251 1.87757 A23 1.93110 -0.00118 0.00337 -0.01305 -0.00976 1.92135 A24 1.93236 -0.00164 0.01021 -0.00666 0.00352 1.93587 A25 1.95412 -0.00229 0.00361 -0.01655 -0.01302 1.94110 A26 1.88152 0.00132 -0.00456 0.01227 0.00769 1.88921 A27 1.88091 0.00210 -0.00989 0.01303 0.00302 1.88393 A28 1.88119 0.00197 -0.00353 0.01311 0.00954 1.89073 A29 2.88052 0.00179 0.00988 0.04898 0.05886 2.93938 A30 3.05445 -0.00001 0.06163 0.00934 0.07101 3.12547 D1 3.01326 0.00016 -0.01594 -0.02543 -0.04138 2.97188 D2 -1.15577 -0.00050 -0.01039 -0.03375 -0.04415 -1.19993 D3 0.89737 0.00101 -0.02125 -0.01914 -0.04038 0.85699 D4 0.83410 0.00031 0.04982 0.10213 0.15195 0.98605 D5 2.92830 0.00010 0.05112 0.10431 0.15542 3.08372 D6 -1.24931 0.00014 0.04910 0.10150 0.15061 -1.09870 D7 -1.28942 0.00102 0.04674 0.10818 0.15491 -1.13450 D8 0.80478 0.00081 0.04804 0.11036 0.15839 0.96317 D9 2.91036 0.00086 0.04602 0.10755 0.15358 3.06393 D10 2.94879 0.00043 0.05147 0.10612 0.15759 3.10638 D11 -1.24020 0.00022 0.05277 0.10830 0.16106 -1.07914 D12 0.86538 0.00026 0.05075 0.10548 0.15625 1.02162 D13 1.92805 -0.00060 0.18368 -0.01491 0.16902 2.09708 D14 -2.33014 0.00026 0.18789 -0.00092 0.18671 -2.14343 D15 -1.03901 0.00027 -0.00855 -0.00789 -0.01640 -1.05541 D16 1.07184 -0.00039 -0.00146 -0.01830 -0.01976 1.05208 D17 3.13168 0.00070 -0.01405 -0.00185 -0.01583 3.11585 D18 -3.10310 -0.00005 0.00493 0.00410 0.00899 -3.09411 D19 -0.99224 -0.00071 0.01201 -0.00631 0.00563 -0.98661 D20 1.06760 0.00038 -0.00058 0.01014 0.00956 1.07716 D21 -2.86088 -0.00043 -0.05428 -0.11659 -0.17084 -3.03173 D22 -0.77594 -0.00060 -0.05130 -0.11401 -0.16531 -0.94124 D23 1.32379 -0.00076 -0.04647 -0.11308 -0.15957 1.16422 D24 1.31898 0.00002 -0.05854 -0.11499 -0.17352 1.14547 D25 -2.87926 -0.00015 -0.05555 -0.11241 -0.16798 -3.04724 D26 -0.77953 -0.00030 -0.05072 -0.11148 -0.16224 -0.94177 D27 -0.75817 -0.00084 -0.05327 -0.11652 -0.16975 -0.92792 D28 1.32677 -0.00101 -0.05028 -0.11394 -0.16421 1.16256 D29 -2.85669 -0.00117 -0.04545 -0.11300 -0.15847 -3.01516 Item Value Threshold Converged? Maximum Force 0.003861 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.594872 0.001800 NO RMS Displacement 0.151633 0.001200 NO Predicted change in Energy=-8.061461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085013 0.055344 0.068618 2 8 0 0.061176 -0.039792 1.482608 3 1 0 0.968978 -0.145377 1.804982 4 6 0 -1.333706 -0.021882 -0.451796 5 1 0 -1.952697 0.757248 0.000810 6 1 0 -1.353769 0.107584 -1.536970 7 1 0 -1.789093 -0.986381 -0.212502 8 1 0 0.550681 1.000440 -0.251229 9 1 0 0.691205 -0.753304 -0.363990 10 8 0 2.782109 0.032034 2.519321 11 6 0 2.786510 1.185880 3.371777 12 6 0 2.417286 2.396412 2.547138 13 1 0 2.521573 3.304246 3.145873 14 1 0 3.067664 2.486348 1.672988 15 1 0 1.382816 2.338493 2.201172 16 1 0 2.068852 1.051822 4.190476 17 1 0 3.779993 1.313317 3.819588 18 1 0 2.974872 -0.750421 3.047006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417387 0.000000 3 H 1.958736 0.969112 0.000000 4 C 1.513128 2.384938 3.226554 0.000000 5 H 2.156277 2.624249 3.550487 1.093181 0.000000 6 H 2.156556 3.337910 4.077719 1.093055 1.773569 7 H 2.162520 2.681962 3.519160 1.093114 1.764231 8 H 1.101071 2.080358 2.390789 2.153203 2.527760 9 H 1.099331 2.077488 2.269619 2.154750 3.066767 10 O 3.644285 2.912629 1.956834 5.076452 5.411767 11 C 4.414415 3.535347 2.744178 5.749311 5.831572 12 C 4.130758 3.552404 3.018126 5.376960 5.316710 13 H 5.095261 4.472426 4.013532 6.234543 6.033052 14 H 4.168933 3.931488 3.368662 5.493449 5.566866 15 H 3.383024 2.814126 2.549086 4.470917 4.297392 16 H 4.681699 3.543294 2.886796 5.854991 5.814889 17 H 5.413423 4.595865 3.753429 6.795394 6.910572 18 H 4.227451 3.382597 2.435634 5.597877 5.986093 6 7 8 9 10 6 H 0.000000 7 H 1.772142 0.000000 8 H 2.465209 3.069773 0.000000 9 H 2.509767 2.495827 1.762975 0.000000 10 O 5.793504 5.421799 3.686872 3.647206 0.000000 11 C 6.511561 6.204991 4.261395 4.701775 1.434594 12 C 6.011617 6.062387 3.641951 4.623282 2.392520 13 H 6.867746 6.947662 4.553266 5.668606 3.341828 14 H 5.959146 6.261231 3.499391 4.504685 2.611796 15 H 5.141941 5.190531 2.914979 4.076467 2.716430 16 H 6.738662 6.198728 4.694276 5.089160 2.083618 17 H 7.516782 7.249902 5.205564 5.595878 2.080421 18 H 6.362872 5.777147 4.452030 4.104880 0.963247 11 12 13 14 15 11 C 0.000000 12 C 1.510544 0.000000 13 H 2.146788 1.092484 0.000000 14 H 2.157811 1.093260 1.771034 0.000000 15 H 2.160831 1.092326 1.766892 1.771878 0.000000 16 H 1.096939 2.151718 2.523800 3.064839 2.466474 17 H 1.097170 2.156198 2.449757 2.547804 3.068666 18 H 1.972363 3.234706 4.081124 3.517557 3.576515 16 17 18 16 H 0.000000 17 H 1.770294 0.000000 18 H 2.318722 2.346085 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.877052 -0.028563 -0.460185 2 8 0 -1.031023 -0.379641 0.621465 3 1 0 -0.197185 -0.724558 0.268020 4 6 0 -3.257219 0.280690 0.077455 5 1 0 -3.208370 1.069988 0.832218 6 1 0 -3.918878 0.612141 -0.726980 7 1 0 -3.702952 -0.599494 0.548089 8 1 0 -1.479851 0.845957 -0.998520 9 1 0 -1.930742 -0.847398 -1.191728 10 8 0 1.619298 -1.053315 -0.381216 11 6 0 2.475971 -0.104278 0.269553 12 6 0 2.021536 1.288248 -0.099367 13 1 0 2.723592 2.028061 0.292187 14 1 0 1.969241 1.406992 -1.184901 15 1 0 1.035806 1.505931 0.317918 16 1 0 2.432334 -0.241500 1.357000 17 1 0 3.515080 -0.265902 -0.043360 18 1 0 1.876306 -1.943150 -0.116667 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5826124 1.1209456 1.0346134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 250.9026010578 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 250.8853334323 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.91D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999740 0.021403 -0.000124 0.007816 Ang= 2.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.221507259 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 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 0.003234835 0.000307504 -0.004037172 2 8 -0.001306834 -0.001592795 0.002946030 3 1 0.002007315 0.002142158 -0.000267595 4 6 -0.003095069 -0.000344635 -0.000286828 5 1 0.000955773 0.000228929 -0.000403841 6 1 0.000154891 0.000117709 0.000152918 7 1 0.001101746 0.000277757 0.000228473 8 1 -0.000855644 -0.000227218 0.001268886 9 1 -0.001030018 -0.000036304 0.000546951 10 8 -0.002345440 -0.002442985 -0.001573775 11 6 0.000775809 0.001883460 0.004847129 12 6 -0.001616097 0.002646068 -0.002664473 13 1 0.000275828 -0.000345783 0.000290952 14 1 0.000252153 -0.000506644 0.001249175 15 1 0.000784641 -0.001315578 0.000035923 16 1 0.000119714 -0.000267303 -0.000922746 17 1 -0.000213181 -0.000662305 -0.001557370 18 1 0.000799578 0.000137965 0.000147363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847129 RMS 0.001562753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554245 RMS 0.000710890 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.11D-03 DEPred=-8.06D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 2.4925D+00 2.2203D+00 Trust test= 1.38D+00 RLast= 7.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00383 0.01134 0.01277 0.01446 Eigenvalues --- 0.01870 0.04409 0.05436 0.06204 0.07252 Eigenvalues --- 0.07854 0.08327 0.09199 0.09376 0.09419 Eigenvalues --- 0.09450 0.09503 0.10340 0.11317 0.12279 Eigenvalues --- 0.13177 0.13980 0.14026 0.15749 0.16001 Eigenvalues --- 0.16005 0.16008 0.16058 0.16677 0.18026 Eigenvalues --- 0.22286 0.24921 0.31593 0.33837 0.34045 Eigenvalues --- 0.34332 0.34449 0.34729 0.34809 0.34815 Eigenvalues --- 0.34818 0.34858 0.34976 0.40474 0.43474 Eigenvalues --- 0.53418 0.54941 1.87928 RFO step: Lambda=-4.31306029D-04 EMin= 2.09014130D-03 Quartic linear search produced a step of 0.21471. Iteration 1 RMS(Cart)= 0.06565244 RMS(Int)= 0.00174971 Iteration 2 RMS(Cart)= 0.00276336 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00005620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67847 0.00255 -0.00040 0.00715 0.00674 2.68522 R2 2.85940 0.00092 -0.00280 0.00581 0.00301 2.86240 R3 2.08072 -0.00093 -0.00025 -0.00289 -0.00314 2.07758 R4 2.07743 -0.00076 -0.00049 -0.00217 -0.00267 2.07477 R5 1.83136 0.00051 -0.00042 0.00140 0.00098 1.83234 R6 3.69788 -0.00122 0.00879 -0.02150 -0.01272 3.68516 R7 2.06581 -0.00055 -0.00019 -0.00177 -0.00196 2.06386 R8 2.06557 -0.00014 0.00020 -0.00052 -0.00032 2.06526 R9 2.06569 -0.00065 -0.00013 -0.00209 -0.00222 2.06346 R10 2.71099 0.00193 0.00011 0.00436 0.00447 2.71546 R11 1.82027 0.00013 0.00013 0.00006 0.00018 1.82046 R12 2.85451 0.00104 -0.00314 0.00584 0.00270 2.85721 R13 2.07291 -0.00073 -0.00025 -0.00222 -0.00247 2.07045 R14 2.07335 -0.00091 -0.00028 -0.00275 -0.00302 2.07033 R15 2.06450 -0.00010 0.00040 -0.00062 -0.00022 2.06427 R16 2.06596 -0.00089 -0.00027 -0.00263 -0.00290 2.06307 R17 2.06420 -0.00068 -0.00003 -0.00216 -0.00219 2.06201 A1 1.90066 -0.00020 -0.00036 -0.00111 -0.00148 1.89918 A2 1.93319 -0.00036 -0.00024 -0.00311 -0.00336 1.92983 A3 1.93101 0.00008 0.00156 -0.00038 0.00118 1.93219 A4 1.91818 -0.00003 -0.00017 -0.00189 -0.00206 1.91612 A5 1.92211 -0.00015 -0.00077 -0.00128 -0.00205 1.92006 A6 1.85862 0.00067 -0.00001 0.00786 0.00785 1.86646 A7 1.90013 -0.00083 -0.00420 0.00095 -0.00325 1.89688 A8 1.93064 -0.00065 0.00077 -0.00464 -0.00388 1.92676 A9 1.93116 0.00006 -0.00104 0.00071 -0.00035 1.93082 A10 1.93943 -0.00113 -0.00240 -0.00775 -0.01018 1.92926 A11 1.89255 0.00017 0.00074 0.00070 0.00144 1.89398 A12 1.87794 0.00103 0.00107 0.00740 0.00846 1.88640 A13 1.89040 0.00059 0.00102 0.00410 0.00510 1.89550 A14 1.86782 -0.00068 -0.00022 0.00116 0.00100 1.86882 A15 1.88784 0.00074 -0.00554 0.00742 0.00182 1.88966 A16 1.90414 0.00011 0.00229 0.00177 0.00429 1.90844 A17 1.89591 -0.00141 -0.00169 -0.00687 -0.00857 1.88734 A18 1.92111 0.00003 0.00160 -0.00186 -0.00027 1.92083 A19 1.91636 0.00005 0.00091 -0.00194 -0.00104 1.91532 A20 1.92354 0.00054 -0.00053 0.00253 0.00200 1.92553 A21 1.92951 0.00050 0.00030 0.00156 0.00185 1.93135 A22 1.87757 0.00032 -0.00054 0.00668 0.00613 1.88369 A23 1.92135 -0.00020 -0.00210 -0.00010 -0.00222 1.91913 A24 1.93587 -0.00105 0.00076 -0.00756 -0.00683 1.92905 A25 1.94110 -0.00121 -0.00280 -0.00760 -0.01043 1.93067 A26 1.88921 0.00051 0.00165 0.00273 0.00438 1.89359 A27 1.88393 0.00107 0.00065 0.00722 0.00783 1.89177 A28 1.89073 0.00099 0.00205 0.00603 0.00805 1.89878 A29 2.93938 0.00112 0.01264 0.08644 0.09909 3.03846 A30 3.12547 -0.00055 0.01525 -0.06757 -0.05227 3.07319 D1 2.97188 0.00042 -0.00888 0.02732 0.01843 2.99031 D2 -1.19993 0.00004 -0.00948 0.02231 0.01283 -1.18709 D3 0.85699 0.00069 -0.00867 0.02986 0.02119 0.87818 D4 0.98605 0.00005 0.03263 0.00381 0.03644 1.02249 D5 3.08372 -0.00012 0.03337 0.00211 0.03548 3.11920 D6 -1.09870 -0.00008 0.03234 0.00261 0.03495 -1.06375 D7 -1.13450 0.00064 0.03326 0.00952 0.04278 -1.09172 D8 0.96317 0.00046 0.03401 0.00782 0.04182 1.00499 D9 3.06393 0.00050 0.03297 0.00832 0.04129 3.10523 D10 3.10638 -0.00007 0.03384 0.00182 0.03566 -3.14114 D11 -1.07914 -0.00024 0.03458 0.00013 0.03470 -1.04444 D12 1.02162 -0.00021 0.03355 0.00063 0.03418 1.05580 D13 2.09708 -0.00031 0.03629 -0.07981 -0.04325 2.05383 D14 -2.14343 -0.00026 0.04009 -0.08278 -0.04296 -2.18639 D15 -1.05541 0.00029 -0.00352 0.00649 0.00302 -1.05239 D16 1.05208 0.00008 -0.00424 0.00416 -0.00003 1.05206 D17 3.11585 0.00052 -0.00340 0.01003 0.00668 3.12254 D18 -3.09411 -0.00028 0.00193 -0.00380 -0.00192 -3.09602 D19 -0.98661 -0.00048 0.00121 -0.00612 -0.00496 -0.99158 D20 1.07716 -0.00005 0.00205 -0.00025 0.00175 1.07890 D21 -3.03173 -0.00005 -0.03668 -0.00446 -0.04114 -3.07286 D22 -0.94124 -0.00022 -0.03549 -0.00596 -0.04146 -0.98270 D23 1.16422 -0.00049 -0.03426 -0.00855 -0.04281 1.12140 D24 1.14547 0.00047 -0.03726 0.00059 -0.03665 1.10881 D25 -3.04724 0.00030 -0.03607 -0.00090 -0.03698 -3.08421 D26 -0.94177 0.00003 -0.03484 -0.00350 -0.03833 -0.98011 D27 -0.92792 -0.00058 -0.03645 -0.01025 -0.04670 -0.97461 D28 1.16256 -0.00075 -0.03526 -0.01175 -0.04702 1.11555 D29 -3.01516 -0.00102 -0.03403 -0.01434 -0.04837 -3.06353 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.206434 0.001800 NO RMS Displacement 0.065587 0.001200 NO Predicted change in Energy=-2.639771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060264 0.091260 0.053800 2 8 0 0.056023 -0.051194 1.467591 3 1 0 0.973614 -0.087484 1.778867 4 6 0 -1.356809 -0.066809 -0.457367 5 1 0 -2.011698 0.678001 -0.000027 6 1 0 -1.391167 0.060217 -1.542303 7 1 0 -1.745044 -1.056988 -0.210089 8 1 0 0.451830 1.077461 -0.233913 9 1 0 0.712984 -0.659865 -0.410091 10 8 0 2.766123 0.030954 2.537677 11 6 0 2.787295 1.186411 3.391680 12 6 0 2.474237 2.401232 2.547724 13 1 0 2.551126 3.306475 3.154261 14 1 0 3.176905 2.480927 1.715993 15 1 0 1.461043 2.340190 2.147279 16 1 0 2.045683 1.076725 4.190676 17 1 0 3.773777 1.283687 3.858227 18 1 0 2.923276 -0.759192 3.065886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420956 0.000000 3 H 1.960106 0.969631 0.000000 4 C 1.514719 2.387845 3.229867 0.000000 5 H 2.154109 2.638389 3.558443 1.092146 0.000000 6 H 2.157582 3.341592 4.079727 1.092887 1.773509 7 H 2.155748 2.658961 3.505280 1.091938 1.767885 8 H 1.099407 2.079817 2.383409 2.151851 2.506640 9 H 1.097919 2.080329 2.277517 2.153600 3.062993 10 O 3.673548 2.914871 1.950104 5.096902 5.448502 11 C 4.447189 3.562812 2.741060 5.793040 5.898515 12 C 4.169280 3.609548 3.006114 5.458819 5.439133 13 H 5.114182 4.510469 3.987382 6.300385 6.138222 14 H 4.264604 4.026567 3.384550 5.636400 5.754725 15 H 3.376762 2.855657 2.503381 4.529692 4.408369 16 H 4.693269 3.556141 2.884708 5.872728 5.846650 17 H 5.448460 4.617222 3.747633 6.838940 6.980307 18 H 4.241789 3.358117 2.430801 5.586756 5.984924 6 7 8 9 10 6 H 0.000000 7 H 1.774309 0.000000 8 H 2.478570 3.063119 0.000000 9 H 2.495570 2.497921 1.765656 0.000000 10 O 5.824959 5.393001 3.759366 3.658134 0.000000 11 C 6.562929 6.208677 4.314068 4.707967 1.436958 12 C 6.095082 6.112868 3.685105 4.606625 2.388204 13 H 6.938125 6.986826 4.566757 5.640498 3.339976 14 H 6.110942 6.360206 3.632889 4.522799 2.616539 15 H 5.190992 5.232303 2.878032 4.012488 2.681085 16 H 6.761086 6.187817 4.702909 5.094987 2.084485 17 H 7.572268 7.244814 5.274795 5.600391 2.080519 18 H 6.365631 5.710859 4.513315 4.120397 0.963345 11 12 13 14 15 11 C 0.000000 12 C 1.511972 0.000000 13 H 2.146350 1.092366 0.000000 14 H 2.153020 1.091727 1.772496 0.000000 15 H 2.153761 1.091167 1.770876 1.774823 0.000000 16 H 1.095634 2.153432 2.510262 3.061944 2.472574 17 H 1.095571 2.157575 2.466194 2.525630 3.064683 18 H 1.977373 3.233947 4.083621 3.519221 3.547977 16 17 18 16 H 0.000000 17 H 1.771909 0.000000 18 H 2.325062 2.350427 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.892064 0.040847 -0.458043 2 8 0 -1.048026 -0.405913 0.594156 3 1 0 -0.195427 -0.671991 0.216715 4 6 0 -3.287461 0.253068 0.091685 5 1 0 -3.269668 0.983177 0.903724 6 1 0 -3.957602 0.619570 -0.689973 7 1 0 -3.690362 -0.682244 0.485626 8 1 0 -1.513209 0.980644 -0.884596 9 1 0 -1.917301 -0.693493 -1.273845 10 8 0 1.617362 -1.043299 -0.398779 11 6 0 2.490018 -0.126459 0.281460 12 6 0 2.071067 1.279982 -0.082496 13 1 0 2.759391 2.001330 0.363745 14 1 0 2.082684 1.414625 -1.165826 15 1 0 1.065905 1.489264 0.286959 16 1 0 2.421193 -0.275762 1.364689 17 1 0 3.527294 -0.310777 -0.019137 18 1 0 1.843062 -1.945278 -0.146733 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6575456 1.1018807 1.0189704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 250.2579307962 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 250.2407290615 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.80D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017891 0.000672 0.002032 Ang= -2.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.221826971 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0042 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 0.001158253 0.000686811 -0.002127244 2 8 -0.000433500 -0.000877886 0.000718128 3 1 0.001529574 0.000805422 0.000245658 4 6 -0.000782463 -0.000110720 0.000403341 5 1 0.000006352 0.000071113 -0.000138640 6 1 0.000036810 0.000026380 0.000121530 7 1 0.000024438 0.000008851 -0.000042053 8 1 -0.000008856 0.000066685 0.000614697 9 1 -0.000209081 -0.000384757 0.000549925 10 8 -0.002075021 -0.001283568 -0.001129574 11 6 0.000332622 0.000894231 0.002288226 12 6 -0.000363902 0.000767390 -0.000288561 13 1 -0.000096493 -0.000070691 -0.000174917 14 1 0.000063422 0.000071068 0.000165851 15 1 0.000136407 -0.000167533 -0.000368451 16 1 -0.000150564 -0.000364862 -0.000359318 17 1 0.000306642 -0.000446591 -0.000788961 18 1 0.000525359 0.000308656 0.000310362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288226 RMS 0.000728788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366968 RMS 0.000319583 Search for a local minimum. Step number 13 out of a maximum of 86 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 12 13 DE= -3.20D-04 DEPred=-2.64D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 3.7342D+00 6.5217D-01 Trust test= 1.21D+00 RLast= 2.17D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00379 0.01114 0.01208 0.01295 Eigenvalues --- 0.02025 0.04220 0.05126 0.06185 0.07302 Eigenvalues --- 0.07718 0.08351 0.08917 0.09401 0.09446 Eigenvalues --- 0.09479 0.09517 0.10137 0.11442 0.12308 Eigenvalues --- 0.13129 0.13954 0.14275 0.15931 0.15998 Eigenvalues --- 0.16004 0.16024 0.16112 0.16680 0.17911 Eigenvalues --- 0.22532 0.24611 0.31933 0.33723 0.34046 Eigenvalues --- 0.34308 0.34449 0.34787 0.34814 0.34816 Eigenvalues --- 0.34823 0.34854 0.34976 0.40074 0.43123 Eigenvalues --- 0.53398 0.54940 1.87935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-1.59633686D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44223 -0.44223 Iteration 1 RMS(Cart)= 0.01835227 RMS(Int)= 0.00019584 Iteration 2 RMS(Cart)= 0.00045149 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68522 0.00065 0.00298 0.00123 0.00421 2.68943 R2 2.86240 0.00055 0.00133 0.00054 0.00187 2.86427 R3 2.07758 -0.00010 -0.00139 0.00002 -0.00137 2.07621 R4 2.07477 -0.00009 -0.00118 0.00004 -0.00114 2.07363 R5 1.83234 0.00015 0.00043 0.00034 0.00077 1.83311 R6 3.68516 -0.00137 -0.00562 -0.02824 -0.03386 3.65130 R7 2.06386 -0.00001 -0.00087 0.00034 -0.00052 2.06333 R8 2.06526 -0.00012 -0.00014 -0.00024 -0.00038 2.06488 R9 2.06346 -0.00003 -0.00098 0.00036 -0.00062 2.06284 R10 2.71546 0.00083 0.00198 0.00262 0.00460 2.72006 R11 1.82046 0.00000 0.00008 -0.00005 0.00003 1.82049 R12 2.85721 0.00091 0.00119 0.00078 0.00197 2.85918 R13 2.07045 -0.00012 -0.00109 -0.00009 -0.00118 2.06927 R14 2.07033 -0.00010 -0.00134 0.00013 -0.00121 2.06912 R15 2.06427 -0.00016 -0.00010 -0.00037 -0.00047 2.06380 R16 2.06307 -0.00008 -0.00128 0.00033 -0.00095 2.06212 R17 2.06201 0.00002 -0.00097 0.00032 -0.00065 2.06136 A1 1.89918 -0.00047 -0.00066 -0.00359 -0.00426 1.89492 A2 1.92983 -0.00014 -0.00149 -0.00142 -0.00291 1.92692 A3 1.93219 -0.00017 0.00052 -0.00264 -0.00212 1.93007 A4 1.91612 0.00028 -0.00091 0.00269 0.00177 1.91788 A5 1.92006 0.00031 -0.00091 0.00295 0.00203 1.92209 A6 1.86646 0.00021 0.00347 0.00220 0.00566 1.87212 A7 1.89688 -0.00030 -0.00144 -0.00105 -0.00249 1.89439 A8 1.92676 0.00007 -0.00171 0.00163 -0.00009 1.92667 A9 1.93082 -0.00010 -0.00015 -0.00084 -0.00100 1.92982 A10 1.92926 0.00002 -0.00450 0.00214 -0.00237 1.92689 A11 1.89398 -0.00005 0.00063 -0.00110 -0.00047 1.89352 A12 1.88640 0.00003 0.00374 -0.00101 0.00272 1.88911 A13 1.89550 0.00002 0.00225 -0.00091 0.00134 1.89684 A14 1.86882 -0.00016 0.00044 0.00147 0.00193 1.87075 A15 1.88966 0.00054 0.00081 0.00633 0.00712 1.89678 A16 1.90844 -0.00035 0.00190 -0.00396 -0.00198 1.90646 A17 1.88734 -0.00020 -0.00379 0.00027 -0.00353 1.88381 A18 1.92083 -0.00028 -0.00012 -0.00317 -0.00328 1.91755 A19 1.91532 -0.00024 -0.00046 -0.00326 -0.00372 1.91161 A20 1.92553 0.00024 0.00088 0.00191 0.00277 1.92830 A21 1.93135 0.00017 0.00082 0.00085 0.00164 1.93299 A22 1.88369 0.00029 0.00271 0.00331 0.00600 1.88969 A23 1.91913 0.00022 -0.00098 0.00228 0.00129 1.92042 A24 1.92905 -0.00013 -0.00302 0.00043 -0.00261 1.92644 A25 1.93067 0.00005 -0.00461 0.00190 -0.00273 1.92794 A26 1.89359 -0.00008 0.00194 -0.00166 0.00028 1.89387 A27 1.89177 0.00001 0.00346 -0.00089 0.00257 1.89434 A28 1.89878 -0.00007 0.00356 -0.00220 0.00134 1.90011 A29 3.03846 -0.00016 0.04382 -0.02103 0.02279 3.06125 A30 3.07319 -0.00006 -0.02312 -0.00172 -0.02482 3.04837 D1 2.99031 0.00034 0.00815 0.02496 0.03311 3.02341 D2 -1.18709 0.00030 0.00568 0.02511 0.03080 -1.15629 D3 0.87818 0.00036 0.00937 0.02528 0.03465 0.91283 D4 1.02249 0.00008 0.01611 -0.00006 0.01605 1.03855 D5 3.11920 0.00000 0.01569 -0.00092 0.01477 3.13397 D6 -1.06375 -0.00002 0.01546 -0.00121 0.01425 -1.04950 D7 -1.09172 0.00038 0.01892 0.00227 0.02120 -1.07052 D8 1.00499 0.00030 0.01850 0.00141 0.01991 1.02490 D9 3.10523 0.00028 0.01826 0.00113 0.01939 3.12462 D10 -3.14114 -0.00023 0.01577 -0.00376 0.01201 -3.12914 D11 -1.04444 -0.00031 0.01535 -0.00462 0.01072 -1.03372 D12 1.05580 -0.00033 0.01511 -0.00491 0.01020 1.06600 D13 2.05383 -0.00002 -0.01913 -0.00201 -0.02104 2.03279 D14 -2.18639 -0.00027 -0.01900 -0.00366 -0.02276 -2.20915 D15 -1.05239 0.00018 0.00134 0.00366 0.00502 -1.04737 D16 1.05206 0.00019 -0.00001 0.00427 0.00428 1.05634 D17 3.12254 0.00024 0.00296 0.00440 0.00737 3.12990 D18 -3.09602 -0.00019 -0.00085 -0.00256 -0.00343 -3.09945 D19 -0.99158 -0.00018 -0.00219 -0.00196 -0.00417 -0.99574 D20 1.07890 -0.00013 0.00077 -0.00182 -0.00108 1.07783 D21 -3.07286 -0.00006 -0.01819 0.00017 -0.01802 -3.09088 D22 -0.98270 -0.00011 -0.01833 -0.00016 -0.01850 -1.00120 D23 1.12140 -0.00025 -0.01893 -0.00139 -0.02032 1.10109 D24 1.10881 0.00025 -0.01621 0.00273 -0.01347 1.09534 D25 -3.08421 0.00021 -0.01635 0.00240 -0.01395 -3.09816 D26 -0.98011 0.00006 -0.01695 0.00118 -0.01576 -0.99587 D27 -0.97461 -0.00038 -0.02065 -0.00314 -0.02380 -0.99841 D28 1.11555 -0.00042 -0.02079 -0.00347 -0.02428 1.09127 D29 -3.06353 -0.00057 -0.02139 -0.00470 -0.02609 -3.08963 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.059467 0.001800 NO RMS Displacement 0.018614 0.001200 NO Predicted change in Energy=-8.081614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067836 0.088608 0.048842 2 8 0 0.076434 -0.075495 1.462508 3 1 0 0.997705 -0.088411 1.765932 4 6 0 -1.357322 -0.059092 -0.445606 5 1 0 -2.000818 0.690715 0.019024 6 1 0 -1.402778 0.069094 -1.529794 7 1 0 -1.747050 -1.047156 -0.193704 8 1 0 0.457399 1.078958 -0.224192 9 1 0 0.713068 -0.658569 -0.430227 10 8 0 2.763738 0.029199 2.540943 11 6 0 2.777545 1.188582 3.393874 12 6 0 2.470313 2.399050 2.539715 13 1 0 2.522798 3.306823 3.144623 14 1 0 3.192300 2.482884 1.725788 15 1 0 1.468165 2.322239 2.115810 16 1 0 2.028463 1.077627 4.184829 17 1 0 3.761599 1.285261 3.864152 18 1 0 2.920068 -0.758308 3.073353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423184 0.000000 3 H 1.960712 0.970037 0.000000 4 C 1.515708 2.386802 3.230776 0.000000 5 H 2.154704 2.643047 3.556665 1.091869 0.000000 6 H 2.157586 3.341084 4.080311 1.092686 1.772823 7 H 2.154669 2.648066 3.506144 1.091610 1.769137 8 H 1.098682 2.079147 2.369657 2.153462 2.500544 9 H 1.097318 2.080318 2.286747 2.155488 3.063915 10 O 3.671782 2.897513 1.932187 5.090227 5.431268 11 C 4.443164 3.553036 2.729237 5.778877 5.871136 12 C 4.161068 3.607549 2.992454 5.441084 5.409557 13 H 5.095842 4.500476 3.969170 6.266934 6.089047 14 H 4.278666 4.040203 3.380743 5.645853 5.752686 15 H 3.349982 2.848305 2.480923 4.496105 4.369465 16 H 4.682799 3.542759 2.876311 5.847786 5.808506 17 H 5.443570 4.604345 3.732105 6.825295 6.952981 18 H 4.242660 3.338759 2.419420 5.582835 5.970236 6 7 8 9 10 6 H 0.000000 7 H 1.774733 0.000000 8 H 2.486902 3.062823 0.000000 9 H 2.493060 2.501824 1.768281 0.000000 10 O 5.825148 5.383683 3.750622 3.675067 0.000000 11 C 6.555216 6.192027 4.299476 4.722052 1.439393 12 C 6.081976 6.093773 3.665194 4.610586 2.387948 13 H 6.909646 6.952205 4.536317 5.637287 3.341452 14 H 6.126984 6.367324 3.640483 4.545736 2.620824 15 H 5.158430 5.198488 2.836019 3.992203 2.667823 16 H 6.741474 6.159606 4.680567 5.103271 2.083793 17 H 7.566010 7.228525 5.260689 5.613707 2.079496 18 H 6.368717 5.704304 4.507116 4.141964 0.963363 11 12 13 14 15 11 C 0.000000 12 C 1.513015 0.000000 13 H 2.148015 1.092117 0.000000 14 H 2.151686 1.091225 1.772062 0.000000 15 H 2.152464 1.090824 1.772037 1.774984 0.000000 16 H 1.095009 2.155874 2.509125 3.062050 2.478676 17 H 1.094929 2.159185 2.477713 2.516149 3.064615 18 H 1.978239 3.233568 4.085119 3.520706 3.537610 16 17 18 16 H 0.000000 17 H 1.774741 0.000000 18 H 2.324005 2.347278 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.891045 0.043255 -0.464154 2 8 0 -1.043213 -0.430573 0.576096 3 1 0 -0.186622 -0.671823 0.190061 4 6 0 -3.278578 0.261230 0.105589 5 1 0 -3.245944 0.989440 0.918500 6 1 0 -3.956411 0.633663 -0.666291 7 1 0 -3.678969 -0.674246 0.500789 8 1 0 -1.503400 0.985661 -0.874890 9 1 0 -1.930746 -0.679520 -1.288852 10 8 0 1.616434 -1.040829 -0.398299 11 6 0 2.484696 -0.121392 0.289166 12 6 0 2.062346 1.283550 -0.080933 13 1 0 2.732982 2.010173 0.382733 14 1 0 2.099704 1.418900 -1.163087 15 1 0 1.046350 1.479747 0.264257 16 1 0 2.405668 -0.272891 1.370760 17 1 0 3.522176 -0.305699 -0.008384 18 1 0 1.844930 -1.942045 -0.145977 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6362211 1.1074795 1.0225937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 250.4346142242 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 250.4173784475 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.87D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002846 -0.000012 -0.000284 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.221944926 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0042 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 -0.000286188 0.000439972 -0.000050528 2 8 -0.000033152 -0.000442909 -0.000493701 3 1 0.001220718 0.000299482 0.000620421 4 6 0.000293081 0.000165685 0.000083421 5 1 -0.000126437 -0.000023610 0.000056390 6 1 -0.000096709 -0.000048806 -0.000054812 7 1 -0.000164622 -0.000066219 -0.000076779 8 1 0.000210049 0.000117976 0.000069189 9 1 -0.000015270 -0.000359099 0.000157404 10 8 -0.001550274 -0.000450759 -0.000462069 11 6 0.000089368 0.000103921 0.000463722 12 6 0.000070873 -0.000030729 0.000421950 13 1 -0.000181823 0.000015939 -0.000113493 14 1 0.000087166 0.000195748 -0.000197640 15 1 -0.000072488 0.000118780 -0.000325293 16 1 -0.000109731 -0.000089920 -0.000018420 17 1 0.000270970 -0.000132140 -0.000257058 18 1 0.000394468 0.000186689 0.000177296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550274 RMS 0.000359688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044686 RMS 0.000200880 Search for a local minimum. Step number 14 out of a maximum of 86 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 12 13 14 DE= -1.18D-04 DEPred=-8.08D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.7342D+00 3.3853D-01 Trust test= 1.46D+00 RLast= 1.13D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00364 0.00763 0.01157 0.01286 Eigenvalues --- 0.02390 0.03521 0.04632 0.06174 0.07338 Eigenvalues --- 0.07812 0.08407 0.09161 0.09437 0.09465 Eigenvalues --- 0.09509 0.09539 0.10144 0.11371 0.12257 Eigenvalues --- 0.13103 0.13951 0.14631 0.15981 0.16003 Eigenvalues --- 0.16024 0.16080 0.16229 0.16708 0.18137 Eigenvalues --- 0.22595 0.25363 0.31973 0.34046 0.34116 Eigenvalues --- 0.34416 0.34453 0.34809 0.34814 0.34819 Eigenvalues --- 0.34850 0.34934 0.35345 0.39976 0.43560 Eigenvalues --- 0.53432 0.54940 1.87912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.29751327D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49674 -2.00000 0.50326 Iteration 1 RMS(Cart)= 0.05881082 RMS(Int)= 0.00095376 Iteration 2 RMS(Cart)= 0.00168033 RMS(Int)= 0.00002962 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 -0.00016 0.00291 0.00037 0.00328 2.69270 R2 2.86427 0.00008 0.00128 -0.00043 0.00085 2.86513 R3 2.07621 0.00016 -0.00047 -0.00026 -0.00073 2.07548 R4 2.07363 0.00017 -0.00036 0.00015 -0.00021 2.07342 R5 1.83311 0.00030 0.00066 0.00177 0.00242 1.83553 R6 3.65130 -0.00104 -0.04428 -0.01965 -0.06393 3.58738 R7 2.06333 0.00008 0.00020 -0.00040 -0.00020 2.06314 R8 2.06488 0.00005 -0.00041 0.00069 0.00028 2.06516 R9 2.06284 0.00010 0.00019 -0.00041 -0.00022 2.06263 R10 2.72006 0.00013 0.00464 0.00061 0.00524 2.72530 R11 1.82049 0.00001 -0.00004 0.00018 0.00014 1.82063 R12 2.85918 0.00039 0.00159 -0.00036 0.00123 2.86042 R13 2.06927 0.00007 -0.00053 -0.00033 -0.00086 2.06840 R14 2.06912 0.00012 -0.00029 -0.00042 -0.00071 2.06840 R15 2.06380 -0.00006 -0.00059 0.00018 -0.00041 2.06339 R16 2.06212 0.00022 0.00004 0.00029 0.00033 2.06244 R17 2.06136 0.00018 0.00013 -0.00021 -0.00007 2.06128 A1 1.89492 0.00011 -0.00563 0.00389 -0.00174 1.89319 A2 1.92692 -0.00009 -0.00267 -0.00016 -0.00282 1.92410 A3 1.93007 -0.00019 -0.00376 -0.00014 -0.00390 1.92617 A4 1.91788 0.00006 0.00368 -0.00201 0.00166 1.91955 A5 1.92209 0.00005 0.00407 -0.00319 0.00086 1.92294 A6 1.87212 0.00007 0.00452 0.00149 0.00598 1.87810 A7 1.89439 0.00017 -0.00208 0.00325 0.00116 1.89556 A8 1.92667 0.00006 0.00181 -0.00230 -0.00048 1.92619 A9 1.92982 0.00010 -0.00132 0.00271 0.00140 1.93122 A10 1.92689 0.00018 0.00158 -0.00258 -0.00099 1.92590 A11 1.89352 -0.00006 -0.00142 0.00074 -0.00068 1.89284 A12 1.88911 -0.00014 -0.00019 0.00155 0.00138 1.89049 A13 1.89684 -0.00016 -0.00056 -0.00007 -0.00063 1.89622 A14 1.87075 -0.00001 0.00238 0.00304 0.00538 1.87613 A15 1.89678 0.00035 0.00973 0.00614 0.01588 1.91266 A16 1.90646 -0.00022 -0.00512 0.00218 -0.00307 1.90338 A17 1.88381 0.00017 -0.00097 -0.00011 -0.00107 1.88274 A18 1.91755 -0.00016 -0.00478 0.00063 -0.00414 1.91341 A19 1.91161 -0.00014 -0.00504 0.00013 -0.00491 1.90670 A20 1.92830 0.00001 0.00314 -0.00085 0.00228 1.93059 A21 1.93299 -0.00003 0.00152 -0.00108 0.00044 1.93343 A22 1.88969 0.00015 0.00589 0.00129 0.00716 1.89685 A23 1.92042 0.00012 0.00305 -0.00154 0.00152 1.92194 A24 1.92644 0.00017 -0.00047 0.00000 -0.00044 1.92600 A25 1.92794 0.00028 0.00117 -0.00169 -0.00050 1.92744 A26 1.89387 -0.00014 -0.00179 0.00111 -0.00068 1.89319 A27 1.89434 -0.00019 -0.00009 0.00126 0.00117 1.89551 A28 1.90011 -0.00027 -0.00205 0.00095 -0.00107 1.89904 A29 3.06125 -0.00047 -0.01576 -0.00118 -0.01695 3.04430 A30 3.04837 0.00017 -0.01085 0.00786 -0.00301 3.04536 D1 3.02341 0.00026 0.04028 0.02641 0.06669 3.09011 D2 -1.15629 0.00034 0.03964 0.02629 0.06594 -1.09036 D3 0.91283 0.00025 0.04120 0.02795 0.06913 0.98196 D4 1.03855 0.00001 0.00569 0.00447 0.01016 1.04871 D5 3.13397 0.00005 0.00425 0.00567 0.00991 -3.13931 D6 -1.04950 0.00003 0.00373 0.00566 0.00939 -1.04011 D7 -1.07052 0.00002 0.01020 0.00347 0.01368 -1.05684 D8 1.02490 0.00005 0.00875 0.00467 0.01343 1.03833 D9 3.12462 0.00004 0.00824 0.00466 0.01291 3.13753 D10 -3.12914 -0.00013 0.00002 0.00479 0.00480 -3.12433 D11 -1.03372 -0.00010 -0.00142 0.00599 0.00455 -1.02917 D12 1.06600 -0.00011 -0.00193 0.00598 0.00403 1.07003 D13 2.03279 -0.00006 -0.00972 -0.01835 -0.02821 2.00458 D14 -2.20915 -0.00014 -0.01244 -0.00994 -0.02224 -2.23140 D15 -1.04737 0.00014 0.00599 0.00383 0.00980 -1.03758 D16 1.05634 0.00016 0.00642 0.00309 0.00949 1.06582 D17 3.12990 0.00015 0.00767 0.00512 0.01277 -3.14051 D18 -3.09945 -0.00015 -0.00416 -0.00630 -0.01044 -3.10989 D19 -0.99574 -0.00013 -0.00374 -0.00703 -0.01075 -1.00649 D20 1.07783 -0.00013 -0.00249 -0.00500 -0.00746 1.07036 D21 -3.09088 -0.00008 -0.00627 -0.00763 -0.01390 -3.10478 D22 -1.00120 -0.00007 -0.00683 -0.00723 -0.01405 -1.01526 D23 1.10109 -0.00010 -0.00886 -0.00714 -0.01601 1.08508 D24 1.09534 0.00000 -0.00171 -0.00782 -0.00952 1.08582 D25 -3.09816 0.00002 -0.00227 -0.00742 -0.00968 -3.10784 D26 -0.99587 -0.00002 -0.00430 -0.00733 -0.01164 -1.00751 D27 -0.99841 -0.00016 -0.01212 -0.00817 -0.02030 -1.01871 D28 1.09127 -0.00014 -0.01268 -0.00778 -0.02045 1.07082 D29 -3.08963 -0.00018 -0.01471 -0.00769 -0.02241 -3.11203 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.157903 0.001800 NO RMS Displacement 0.059242 0.001200 NO Predicted change in Energy=-5.305314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099331 0.057453 0.057037 2 8 0 0.113541 -0.130807 1.469391 3 1 0 1.036498 -0.136673 1.772010 4 6 0 -1.337795 -0.007115 -0.421755 5 1 0 -1.932643 0.774197 0.055382 6 1 0 -1.389872 0.131159 -1.504557 7 1 0 -1.777961 -0.974161 -0.171884 8 1 0 0.537518 1.030933 -0.201003 9 1 0 0.698156 -0.717622 -0.437463 10 8 0 2.766113 0.024236 2.537715 11 6 0 2.759515 1.193631 3.381705 12 6 0 2.417700 2.388381 2.517456 13 1 0 2.439239 3.302305 3.114549 14 1 0 3.140145 2.488655 1.705564 15 1 0 1.420822 2.275885 2.089216 16 1 0 2.018176 1.068770 4.177238 17 1 0 3.746864 1.314540 3.838394 18 1 0 2.954114 -0.751758 3.076878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424917 0.000000 3 H 1.963951 0.971321 0.000000 4 C 1.516160 2.387071 3.235222 0.000000 5 H 2.154679 2.646757 3.548563 1.091766 0.000000 6 H 2.159104 3.342640 4.085939 1.092836 1.772430 7 H 2.154265 2.642500 3.521547 1.091494 1.769839 8 H 1.098297 2.078368 2.346288 2.154779 2.496666 9 H 1.097207 2.078995 2.309491 2.156423 3.064233 10 O 3.642334 2.863825 1.898358 5.059793 5.366817 11 C 4.406915 3.523104 2.707326 5.718045 5.766862 12 C 4.106303 3.571261 2.973097 5.336769 5.252893 13 H 5.035138 4.461130 3.949261 6.141961 5.904505 14 H 4.227876 4.009700 3.364832 5.550342 5.603182 15 H 3.285960 2.808084 2.463486 4.373446 4.199676 16 H 4.656263 3.521229 2.863896 5.794032 5.717118 17 H 5.402169 4.571897 3.704327 6.763830 6.845433 18 H 4.233681 3.322417 2.399638 5.587075 5.944609 6 7 8 9 10 6 H 0.000000 7 H 1.774363 0.000000 8 H 2.494730 3.063118 0.000000 9 H 2.493788 2.503498 1.771769 0.000000 10 O 5.798587 5.383988 3.671601 3.698444 0.000000 11 C 6.497831 6.157597 4.218950 4.742166 1.442168 12 C 5.980740 6.011889 3.573202 4.619051 2.389767 13 H 6.786339 6.846428 4.446185 5.639856 3.344447 14 H 6.031892 6.301085 3.540285 4.564656 2.627877 15 H 5.041335 5.089949 2.752315 3.983396 2.660993 16 H 6.691539 6.123649 4.621988 5.121437 2.082906 17 H 7.505569 7.200289 5.166920 5.630920 2.078105 18 H 6.374897 5.744254 4.445496 4.176256 0.963435 11 12 13 14 15 11 C 0.000000 12 C 1.513668 0.000000 13 H 2.149524 1.091898 0.000000 14 H 2.152072 1.091398 1.771591 0.000000 15 H 2.152649 1.090785 1.772574 1.774411 0.000000 16 H 1.094553 2.157747 2.509040 3.063341 2.484712 17 H 1.094551 2.159789 2.486976 2.509107 3.065009 18 H 1.978719 3.234373 4.086801 3.523547 3.534556 16 17 18 16 H 0.000000 17 H 1.778645 0.000000 18 H 2.324025 2.340501 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.873487 0.000376 -0.474394 2 8 0 -1.025692 -0.478218 0.566077 3 1 0 -0.166587 -0.716820 0.180758 4 6 0 -3.236312 0.302698 0.117258 5 1 0 -3.152064 1.062800 0.896424 6 1 0 -3.917861 0.671373 -0.653366 7 1 0 -3.665499 -0.597400 0.561085 8 1 0 -1.449106 0.908726 -0.922789 9 1 0 -1.964061 -0.750838 -1.268960 10 8 0 1.615891 -1.040356 -0.386569 11 6 0 2.465416 -0.092351 0.291253 12 6 0 2.002763 1.298647 -0.085930 13 1 0 2.646711 2.047701 0.379354 14 1 0 2.043702 1.431779 -1.168404 15 1 0 0.978201 1.463412 0.250130 16 1 0 2.393669 -0.242206 1.373123 17 1 0 3.503298 -0.253230 -0.016907 18 1 0 1.877731 -1.932926 -0.135641 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5170551 1.1343974 1.0420279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 251.2688176852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 251.2514552277 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 9.04D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004831 -0.000429 -0.002296 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222058633 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0042 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 -0.000631528 -0.000006879 0.001760452 2 8 -0.000110524 -0.000137949 -0.001200106 3 1 0.000340389 0.000173240 0.000189871 4 6 0.000652655 0.000288331 -0.000104559 5 1 -0.000225226 -0.000099317 0.000163618 6 1 0.000031934 -0.000077059 0.000013355 7 1 -0.000237592 -0.000067087 -0.000019208 8 1 0.000352449 -0.000035728 -0.000424228 9 1 0.000132816 -0.000015255 -0.000325106 10 8 -0.000760390 0.000294524 0.000390777 11 6 0.000042383 -0.000685857 -0.001143932 12 6 0.000294998 -0.000409715 0.000264849 13 1 -0.000184246 0.000027906 0.000055537 14 1 0.000040379 0.000150428 -0.000126274 15 1 -0.000139401 0.000165134 -0.000075750 16 1 0.000085023 0.000224055 0.000299858 17 1 0.000013909 0.000118816 0.000302307 18 1 0.000301970 0.000092412 -0.000021461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760452 RMS 0.000423029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058970 RMS 0.000198062 Search for a local minimum. Step number 15 out of a maximum of 86 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 12 13 14 15 DE= -1.14D-04 DEPred=-5.31D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.7342D+00 4.6065D-01 Trust test= 2.14D+00 RLast= 1.54D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00341 0.00494 0.01156 0.01290 Eigenvalues --- 0.02145 0.03342 0.04630 0.06171 0.07365 Eigenvalues --- 0.07956 0.08417 0.09344 0.09450 0.09481 Eigenvalues --- 0.09518 0.09722 0.10739 0.11460 0.12228 Eigenvalues --- 0.13094 0.13956 0.14594 0.15977 0.16004 Eigenvalues --- 0.16036 0.16075 0.16124 0.16709 0.18062 Eigenvalues --- 0.22660 0.25230 0.31778 0.34046 0.34155 Eigenvalues --- 0.34449 0.34512 0.34809 0.34811 0.34836 Eigenvalues --- 0.34843 0.34905 0.35168 0.40753 0.45997 Eigenvalues --- 0.53356 0.54945 1.87880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-5.49959926D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06938 -1.82507 0.88710 -0.13140 Iteration 1 RMS(Cart)= 0.05146492 RMS(Int)= 0.00070397 Iteration 2 RMS(Cart)= 0.00122992 RMS(Int)= 0.00002850 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69270 -0.00106 0.00121 -0.00305 -0.00184 2.69086 R2 2.86513 -0.00023 -0.00010 -0.00011 -0.00021 2.86491 R3 2.07548 0.00021 -0.00016 0.00029 0.00013 2.07562 R4 2.07342 0.00023 0.00028 0.00037 0.00065 2.07407 R5 1.83553 0.00008 0.00214 -0.00069 0.00145 1.83698 R6 3.58738 -0.00030 -0.04445 0.00563 -0.03881 3.54856 R7 2.06314 0.00012 -0.00007 0.00037 0.00030 2.06344 R8 2.06516 -0.00002 0.00055 -0.00069 -0.00014 2.06503 R9 2.06263 0.00015 -0.00006 0.00043 0.00037 2.06300 R10 2.72530 -0.00059 0.00272 -0.00187 0.00085 2.72616 R11 1.82063 -0.00003 0.00015 -0.00013 0.00002 1.82065 R12 2.86042 -0.00012 0.00019 -0.00014 0.00005 2.86047 R13 2.06840 0.00013 -0.00035 0.00032 -0.00003 2.06838 R14 2.06840 0.00015 -0.00025 0.00026 0.00001 2.06841 R15 2.06339 0.00005 -0.00012 0.00014 0.00003 2.06341 R16 2.06244 0.00013 0.00069 -0.00039 0.00029 2.06274 R17 2.06128 0.00014 0.00012 0.00008 0.00020 2.06148 A1 1.89319 -0.00000 0.00117 -0.00213 -0.00096 1.89222 A2 1.92410 0.00014 -0.00126 0.00205 0.00080 1.92490 A3 1.92617 0.00011 -0.00242 0.00239 -0.00002 1.92615 A4 1.91955 0.00001 0.00017 0.00071 0.00090 1.92045 A5 1.92294 -0.00005 -0.00088 0.00063 -0.00024 1.92270 A6 1.87810 -0.00022 0.00315 -0.00361 -0.00044 1.87766 A7 1.89556 -0.00010 0.00270 -0.00395 -0.00125 1.89431 A8 1.92619 0.00016 -0.00095 0.00218 0.00122 1.92741 A9 1.93122 -0.00008 0.00220 -0.00261 -0.00041 1.93081 A10 1.92590 0.00022 -0.00061 0.00144 0.00083 1.92673 A11 1.89284 0.00003 -0.00018 0.00069 0.00051 1.89335 A12 1.89049 -0.00024 0.00053 -0.00188 -0.00135 1.88914 A13 1.89622 -0.00010 -0.00101 0.00015 -0.00086 1.89536 A14 1.87613 0.00008 0.00443 0.00170 0.00607 1.88220 A15 1.91266 0.00018 0.01185 0.00209 0.01389 1.92656 A16 1.90338 -0.00003 -0.00123 0.00119 -0.00018 1.90320 A17 1.88274 0.00014 0.00039 0.00052 0.00091 1.88365 A18 1.91341 0.00009 -0.00199 0.00128 -0.00070 1.91270 A19 1.90670 0.00009 -0.00258 0.00146 -0.00112 1.90558 A20 1.93059 -0.00012 0.00061 -0.00080 -0.00018 1.93040 A21 1.93343 -0.00005 -0.00053 0.00065 0.00014 1.93357 A22 1.89685 -0.00013 0.00393 -0.00302 0.00092 1.89777 A23 1.92194 -0.00007 0.00036 -0.00077 -0.00042 1.92153 A24 1.92600 0.00020 0.00060 0.00054 0.00114 1.92713 A25 1.92744 0.00020 0.00015 0.00039 0.00054 1.92798 A26 1.89319 -0.00004 -0.00036 0.00021 -0.00015 1.89303 A27 1.89551 -0.00016 0.00034 -0.00092 -0.00058 1.89493 A28 1.89904 -0.00014 -0.00110 0.00054 -0.00057 1.89847 A29 3.04430 -0.00029 -0.02232 0.00504 -0.01729 3.02701 A30 3.04536 0.00024 0.00867 0.01388 0.02252 3.06788 D1 3.09011 0.00015 0.04872 0.00347 0.05219 -3.14089 D2 -1.09036 0.00025 0.04892 0.00426 0.05317 -1.03718 D3 0.98196 0.00014 0.05053 0.00258 0.05311 1.03507 D4 1.04871 -0.00005 0.00352 -0.00089 0.00263 1.05134 D5 -3.13931 0.00004 0.00410 -0.00030 0.00380 -3.13551 D6 -1.04011 0.00001 0.00387 -0.00087 0.00300 -1.03711 D7 -1.05684 -0.00023 0.00423 -0.00252 0.00171 -1.05513 D8 1.03833 -0.00014 0.00481 -0.00192 0.00288 1.04122 D9 3.13753 -0.00017 0.00458 -0.00249 0.00208 3.13961 D10 -3.12433 0.00005 0.00075 0.00109 0.00185 -3.12249 D11 -1.02917 0.00015 0.00133 0.00168 0.00302 -1.02614 D12 1.07003 0.00011 0.00110 0.00112 0.00222 1.07225 D13 2.00458 -0.00011 -0.01995 -0.00166 -0.02174 1.98284 D14 -2.23140 0.00002 -0.01223 0.00438 -0.00772 -2.23912 D15 -1.03758 0.00014 0.00708 0.00246 0.00954 -1.02803 D16 1.06582 0.00013 0.00691 0.00256 0.00946 1.07528 D17 -3.14051 0.00007 0.00897 0.00052 0.00948 -3.13103 D18 -3.10989 -0.00010 -0.00882 -0.00165 -0.01047 -3.12036 D19 -1.00649 -0.00011 -0.00900 -0.00156 -0.01055 -1.01704 D20 1.07036 -0.00017 -0.00694 -0.00360 -0.01053 1.05984 D21 -3.10478 -0.00010 -0.00665 -0.00062 -0.00727 -3.11205 D22 -1.01526 -0.00006 -0.00649 -0.00051 -0.00701 -1.02226 D23 1.08508 0.00002 -0.00739 0.00076 -0.00663 1.07845 D24 1.08582 -0.00022 -0.00482 -0.00204 -0.00687 1.07895 D25 -3.10784 -0.00018 -0.00467 -0.00193 -0.00660 -3.11444 D26 -1.00751 -0.00010 -0.00557 -0.00065 -0.00623 -1.01373 D27 -1.01871 0.00006 -0.00986 0.00186 -0.00799 -1.02670 D28 1.07082 0.00009 -0.00970 0.00197 -0.00773 1.06309 D29 -3.11203 0.00018 -0.01060 0.00325 -0.00735 -3.11938 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.132761 0.001800 NO RMS Displacement 0.051775 0.001200 NO Predicted change in Energy=-2.461024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123903 0.030786 0.074208 2 8 0 0.124538 -0.174295 1.483305 3 1 0 1.045424 -0.178165 1.794605 4 6 0 -1.313334 0.037352 -0.408186 5 1 0 -1.873707 0.840773 0.074302 6 1 0 -1.355672 0.186633 -1.489878 7 1 0 -1.799474 -0.910214 -0.168231 8 1 0 0.607772 0.985621 -0.171911 9 1 0 0.687838 -0.765785 -0.427863 10 8 0 2.761336 0.019706 2.531283 11 6 0 2.751336 1.196927 3.365071 12 6 0 2.368207 2.377886 2.499150 13 1 0 2.378920 3.295782 3.090440 14 1 0 3.074005 2.489940 1.674055 15 1 0 1.366906 2.240810 2.088482 16 1 0 2.029979 1.065003 4.177630 17 1 0 3.746451 1.339402 3.798082 18 1 0 2.985033 -0.746154 3.071327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423942 0.000000 3 H 1.962811 0.972087 0.000000 4 C 1.516046 2.385373 3.234575 0.000000 5 H 2.155580 2.647383 3.538220 1.091924 0.000000 6 H 2.158656 3.340824 4.084871 1.092765 1.772828 7 H 2.154911 2.640260 3.532997 1.091693 1.769263 8 H 1.098368 2.078138 2.326611 2.155385 2.497867 9 H 1.097553 2.078396 2.326484 2.156410 3.065079 10 O 3.604635 2.844046 1.877818 5.024313 5.309852 11 C 4.369561 3.510180 2.695807 5.666006 5.687445 12 C 4.052915 3.546776 2.963028 5.242561 5.122152 13 H 4.984271 4.439207 3.940267 6.040736 5.762724 14 H 4.160534 3.979182 3.353871 5.440556 5.455164 15 H 3.238296 2.782526 2.457876 4.274607 4.064308 16 H 4.641207 3.525047 2.862450 5.767453 5.668010 17 H 5.357478 4.557162 3.689509 6.707417 6.760277 18 H 4.215735 3.321335 2.390547 5.585414 5.925188 6 7 8 9 10 6 H 0.000000 7 H 1.773918 0.000000 8 H 2.496103 3.064154 0.000000 9 H 2.492170 2.504993 1.771819 0.000000 10 O 5.757374 5.380810 3.588605 3.697693 0.000000 11 C 6.438846 6.134667 4.141227 4.743059 1.442620 12 C 5.880579 5.941052 3.488854 4.612344 2.390941 13 H 6.677821 6.765229 4.372270 5.633342 3.345381 14 H 5.910815 6.221404 3.428246 4.550999 2.633374 15 H 4.943353 5.004765 2.694654 3.979038 2.659664 16 H 6.659941 6.119861 4.576842 5.134559 2.082784 17 H 7.437947 7.179812 5.073196 5.625437 2.077698 18 H 6.365250 5.780412 4.378242 4.185907 0.963446 11 12 13 14 15 11 C 0.000000 12 C 1.513694 0.000000 13 H 2.149258 1.091912 0.000000 14 H 2.153029 1.091553 1.771630 0.000000 15 H 2.153141 1.090891 1.772303 1.774261 0.000000 16 H 1.094537 2.157628 2.506017 3.064037 2.487313 17 H 1.094556 2.159914 2.489643 2.507471 3.065535 18 H 1.979006 3.235350 4.087173 3.525987 3.536421 16 17 18 16 H 0.000000 17 H 1.779222 0.000000 18 H 2.327300 2.336124 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.851612 -0.037787 -0.476280 2 8 0 -1.017993 -0.514788 0.574986 3 1 0 -0.154339 -0.755639 0.199426 4 6 0 -3.197202 0.337931 0.112465 5 1 0 -3.079160 1.121283 0.863947 6 1 0 -3.869731 0.704234 -0.667061 7 1 0 -3.658169 -0.528157 0.591207 8 1 0 -1.394192 0.836945 -0.957968 9 1 0 -1.977552 -0.811343 -1.244637 10 8 0 1.609981 -1.038341 -0.378030 11 6 0 2.451550 -0.070132 0.281883 12 6 0 1.950610 1.310110 -0.085894 13 1 0 2.583097 2.073190 0.372301 14 1 0 1.972713 1.447242 -1.168573 15 1 0 0.927265 1.450488 0.264965 16 1 0 2.404799 -0.220917 1.364976 17 1 0 3.485988 -0.208576 -0.048002 18 1 0 1.903297 -1.924453 -0.139280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4115273 1.1592227 1.0600686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.0405896205 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.0231139165 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 9.01D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004184 -0.000317 -0.001769 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222103968 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0042 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 -0.000773006 -0.000144703 0.001587302 2 8 0.000214145 -0.000051536 -0.000694343 3 1 -0.000202982 0.000112047 -0.000062235 4 6 0.000427709 0.000225342 -0.000310916 5 1 -0.000064800 -0.000084350 0.000115316 6 1 -0.000044157 -0.000042986 -0.000056773 7 1 -0.000065457 -0.000027047 -0.000010215 8 1 0.000242387 -0.000073636 -0.000418211 9 1 0.000104141 0.000084114 -0.000349280 10 8 -0.000283524 0.000400825 0.000632682 11 6 0.000050886 -0.000760826 -0.001233582 12 6 0.000250191 -0.000322317 0.000076279 13 1 -0.000116985 0.000014960 0.000073745 14 1 0.000017077 0.000082405 -0.000021171 15 1 -0.000073238 0.000090765 0.000049033 16 1 0.000132300 0.000236566 0.000318624 17 1 -0.000077654 0.000172668 0.000357812 18 1 0.000262968 0.000087709 -0.000054067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587302 RMS 0.000381292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618412 RMS 0.000156033 Search for a local minimum. Step number 16 out of a maximum of 86 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 12 13 14 15 16 DE= -4.53D-05 DEPred=-2.46D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 3.7342D+00 3.3659D-01 Trust test= 1.84D+00 RLast= 1.12D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00277 0.00425 0.01157 0.01277 Eigenvalues --- 0.01839 0.03381 0.05081 0.06172 0.07353 Eigenvalues --- 0.07908 0.08404 0.09301 0.09452 0.09469 Eigenvalues --- 0.09514 0.09558 0.10432 0.11581 0.12212 Eigenvalues --- 0.13095 0.13932 0.14136 0.15858 0.16003 Eigenvalues --- 0.16005 0.16041 0.16149 0.16685 0.18180 Eigenvalues --- 0.23085 0.24991 0.31529 0.33787 0.34046 Eigenvalues --- 0.34324 0.34451 0.34764 0.34811 0.34815 Eigenvalues --- 0.34836 0.34860 0.34979 0.40736 0.43203 Eigenvalues --- 0.53363 0.54944 1.87911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-2.50747908D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52875 -0.20327 -1.03369 0.89867 -0.19045 Iteration 1 RMS(Cart)= 0.03025487 RMS(Int)= 0.00025780 Iteration 2 RMS(Cart)= 0.00047092 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69086 -0.00056 -0.00161 -0.00092 -0.00253 2.68833 R2 2.86491 -0.00016 -0.00059 0.00007 -0.00052 2.86439 R3 2.07562 0.00014 0.00021 0.00030 0.00051 2.07613 R4 2.07407 0.00015 0.00057 0.00025 0.00082 2.07489 R5 1.83698 0.00001 0.00120 -0.00061 0.00059 1.83757 R6 3.54856 0.00023 -0.01977 0.00862 -0.01115 3.53741 R7 2.06344 0.00002 0.00009 0.00010 0.00019 2.06363 R8 2.06503 0.00005 0.00023 -0.00018 0.00005 2.06508 R9 2.06300 0.00005 0.00014 0.00018 0.00032 2.06332 R10 2.72616 -0.00062 -0.00025 -0.00140 -0.00165 2.72451 R11 1.82065 -0.00004 0.00007 -0.00015 -0.00008 1.82057 R12 2.86047 -0.00022 -0.00045 0.00000 -0.00045 2.86002 R13 2.06838 0.00012 0.00007 0.00035 0.00043 2.06880 R14 2.06841 0.00009 0.00005 0.00027 0.00032 2.06873 R15 2.06341 0.00005 0.00017 -0.00002 0.00015 2.06357 R16 2.06274 0.00004 0.00038 -0.00023 0.00015 2.06289 R17 2.06148 0.00004 0.00012 0.00005 0.00017 2.06166 A1 1.89222 0.00034 0.00166 0.00017 0.00183 1.89405 A2 1.92490 0.00005 0.00092 0.00070 0.00162 1.92651 A3 1.92615 0.00005 0.00044 0.00081 0.00125 1.92740 A4 1.92045 -0.00012 -0.00063 0.00025 -0.00037 1.92008 A5 1.92270 -0.00017 -0.00168 0.00035 -0.00131 1.92139 A6 1.87766 -0.00017 -0.00080 -0.00227 -0.00306 1.87461 A7 1.89431 0.00013 0.00086 -0.00049 0.00037 1.89468 A8 1.92741 0.00001 -0.00018 0.00083 0.00065 1.92806 A9 1.93081 0.00007 0.00088 -0.00058 0.00030 1.93111 A10 1.92673 0.00003 -0.00015 0.00056 0.00041 1.92714 A11 1.89335 0.00002 0.00065 0.00010 0.00075 1.89410 A12 1.88914 -0.00008 -0.00058 -0.00079 -0.00138 1.88776 A13 1.89536 -0.00006 -0.00064 -0.00015 -0.00079 1.89457 A14 1.88220 0.00019 0.00379 0.00182 0.00552 1.88772 A15 1.92656 0.00012 0.00782 0.00216 0.00992 1.93647 A16 1.90320 -0.00005 0.00112 -0.00018 0.00078 1.90398 A17 1.88365 0.00005 0.00100 0.00024 0.00124 1.88489 A18 1.91270 0.00013 0.00055 0.00059 0.00114 1.91385 A19 1.90558 0.00015 0.00025 0.00102 0.00127 1.90685 A20 1.93040 -0.00009 -0.00093 -0.00006 -0.00099 1.92941 A21 1.93357 -0.00006 -0.00059 0.00028 -0.00031 1.93326 A22 1.89777 -0.00018 -0.00027 -0.00202 -0.00227 1.89550 A23 1.92153 -0.00008 -0.00106 0.00009 -0.00098 1.92055 A24 1.92713 0.00012 0.00100 0.00045 0.00145 1.92858 A25 1.92798 0.00006 0.00007 0.00047 0.00054 1.92852 A26 1.89303 0.00000 0.00034 -0.00025 0.00008 1.89311 A27 1.89493 -0.00008 -0.00025 -0.00088 -0.00113 1.89380 A28 1.89847 -0.00002 -0.00006 0.00008 0.00000 1.89847 A29 3.02701 -0.00007 -0.01192 0.00140 -0.01053 3.01648 A30 3.06788 0.00007 0.01855 -0.00293 0.01559 3.08348 D1 -3.14089 0.00008 0.02937 0.00165 0.03101 -3.10987 D2 -1.03718 0.00018 0.03021 0.00249 0.03269 -1.00449 D3 1.03507 0.00004 0.03008 0.00062 0.03070 1.06578 D4 1.05134 -0.00007 0.00027 -0.00089 -0.00062 1.05072 D5 -3.13551 0.00001 0.00153 -0.00060 0.00093 -3.13457 D6 -1.03711 0.00000 0.00121 -0.00080 0.00041 -1.03670 D7 -1.05513 -0.00027 -0.00151 -0.00200 -0.00352 -1.05864 D8 1.04122 -0.00018 -0.00024 -0.00172 -0.00196 1.03925 D9 3.13961 -0.00020 -0.00057 -0.00191 -0.00248 3.13713 D10 -3.12249 0.00011 0.00083 0.00042 0.00126 -3.12123 D11 -1.02614 0.00019 0.00210 0.00071 0.00281 -1.02333 D12 1.07225 0.00018 0.00177 0.00051 0.00229 1.07455 D13 1.98284 -0.00007 -0.01401 -0.00286 -0.01700 1.96584 D14 -2.23912 0.00006 -0.00339 -0.00137 -0.00463 -2.24375 D15 -1.02803 0.00013 0.00526 0.00243 0.00768 -1.02035 D16 1.07528 0.00013 0.00505 0.00284 0.00790 1.08318 D17 -3.13103 0.00008 0.00523 0.00136 0.00658 -3.12445 D18 -3.12036 -0.00010 -0.00687 -0.00112 -0.00799 -3.12835 D19 -1.01704 -0.00010 -0.00707 -0.00071 -0.00778 -1.02482 D20 1.05984 -0.00015 -0.00690 -0.00219 -0.00909 1.05075 D21 -3.11205 -0.00007 -0.00344 -0.00003 -0.00347 -3.11552 D22 -1.02226 -0.00005 -0.00307 -0.00000 -0.00308 -1.02534 D23 1.07845 0.00004 -0.00248 0.00070 -0.00178 1.07667 D24 1.07895 -0.00022 -0.00417 -0.00087 -0.00505 1.07391 D25 -3.11444 -0.00019 -0.00381 -0.00084 -0.00465 -3.11910 D26 -1.01373 -0.00010 -0.00322 -0.00014 -0.00336 -1.01709 D27 -1.02670 0.00011 -0.00287 0.00153 -0.00134 -1.02803 D28 1.06309 0.00013 -0.00250 0.00156 -0.00094 1.06215 D29 -3.11938 0.00022 -0.00191 0.00226 0.00035 -3.11903 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.078271 0.001800 NO RMS Displacement 0.030352 0.001200 NO Predicted change in Energy=-1.187970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135193 0.014726 0.085205 2 8 0 0.126864 -0.202391 1.491120 3 1 0 1.045714 -0.204627 1.809356 4 6 0 -1.298980 0.063086 -0.403032 5 1 0 -1.841118 0.876135 0.084369 6 1 0 -1.332945 0.221947 -1.483683 7 1 0 -1.811326 -0.873341 -0.173313 8 1 0 0.645555 0.957948 -0.153266 9 1 0 0.679896 -0.791310 -0.423892 10 8 0 2.758702 0.017064 2.530875 11 6 0 2.749282 1.199598 3.355598 12 6 0 2.340225 2.370909 2.488849 13 1 0 2.347742 3.291550 3.076057 14 1 0 3.032586 2.488191 1.653060 15 1 0 1.334626 2.220635 2.093340 16 1 0 2.042544 1.067183 4.181124 17 1 0 3.748939 1.356315 3.773391 18 1 0 3.005963 -0.741607 3.070713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422605 0.000000 3 H 1.962106 0.972401 0.000000 4 C 1.515772 2.385649 3.234798 0.000000 5 H 2.155883 2.648607 3.532340 1.092027 0.000000 6 H 2.158651 3.340741 4.084615 1.092793 1.773411 7 H 2.155094 2.641418 3.541303 1.091863 1.768602 8 H 1.098638 2.078325 2.315943 2.155082 2.499341 9 H 1.097987 2.078446 2.337823 2.155545 3.064998 10 O 3.586657 2.838278 1.871915 5.007466 5.280316 11 C 4.351190 3.509833 2.695340 5.639804 5.646002 12 C 4.023838 3.537839 2.961563 5.189686 5.049703 13 H 4.957636 4.433053 3.939933 5.985451 5.686034 14 H 4.119598 3.963417 3.350128 5.373184 5.367728 15 H 3.215164 2.773520 2.458864 4.221702 3.991114 16 H 4.639203 3.538046 2.869922 5.760944 5.648250 17 H 5.334954 4.556067 3.688007 6.678056 6.714774 18 H 4.210299 3.327924 2.392059 5.589898 5.918575 6 7 8 9 10 6 H 0.000000 7 H 1.773577 0.000000 8 H 2.495229 3.064357 0.000000 9 H 2.490256 2.505135 1.770402 0.000000 10 O 5.735872 5.384293 3.543341 3.702101 0.000000 11 C 6.406170 6.127759 4.098315 4.746643 1.441750 12 C 5.821617 5.903189 3.442258 4.608729 2.391124 13 H 6.615221 6.723286 4.332629 5.630374 3.344902 14 H 5.833770 6.172440 3.361900 4.539164 2.636672 15 H 4.889353 4.960586 2.667664 3.979565 2.659916 16 H 6.648186 6.130176 4.555265 5.149463 2.083015 17 H 7.399266 7.173867 5.020789 5.625700 2.077981 18 H 6.363731 5.809245 4.342125 4.198252 0.963403 11 12 13 14 15 11 C 0.000000 12 C 1.513457 0.000000 13 H 2.148405 1.091994 0.000000 14 H 2.153920 1.091633 1.771812 0.000000 15 H 2.153385 1.090981 1.771722 1.774402 0.000000 16 H 1.094762 2.156874 2.502424 3.064401 2.488060 17 H 1.094725 2.159611 2.488928 2.508009 3.065702 18 H 1.978717 3.235665 4.086520 3.527328 3.538856 16 17 18 16 H 0.000000 17 H 1.778096 0.000000 18 H 2.330861 2.333891 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.840232 -0.058932 -0.474957 2 8 0 -1.016980 -0.538816 0.581345 3 1 0 -0.149916 -0.779707 0.212921 4 6 0 -3.175982 0.358576 0.107301 5 1 0 -3.039516 1.150589 0.846635 6 1 0 -3.840243 0.727495 -0.678100 7 1 0 -3.657840 -0.488023 0.600502 8 1 0 -1.363491 0.796283 -0.973286 9 1 0 -1.986636 -0.840486 -1.232133 10 8 0 1.609166 -1.036406 -0.373426 11 6 0 2.446017 -0.057031 0.273990 12 6 0 1.920934 1.316560 -0.083900 13 1 0 2.548549 2.086814 0.369153 14 1 0 1.926974 1.458063 -1.166307 15 1 0 0.900515 1.442449 0.280980 16 1 0 2.418933 -0.208330 1.357909 17 1 0 3.477964 -0.179899 -0.070121 18 1 0 1.922806 -1.918507 -0.146108 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3483559 1.1720964 1.0688844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.4052475996 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.3877186768 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.85D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001634 -0.000161 -0.001091 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222123876 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0042 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 -0.000255800 -0.000066805 0.000589184 2 8 0.000210390 -0.000058173 -0.000100488 3 1 -0.000441872 0.000102858 -0.000299220 4 6 0.000043650 0.000088395 -0.000140120 5 1 0.000010548 -0.000039916 0.000034949 6 1 -0.000011424 0.000001826 -0.000014355 7 1 0.000021678 -0.000010133 -0.000018728 8 1 0.000085460 -0.000076518 -0.000190794 9 1 0.000030119 0.000057881 -0.000152123 10 8 -0.000086889 0.000165340 0.000502520 11 6 0.000069228 -0.000403962 -0.000639393 12 6 0.000088483 -0.000083190 -0.000015586 13 1 -0.000046062 0.000010399 0.000029645 14 1 0.000008241 0.000019629 0.000047012 15 1 0.000001497 0.000007552 0.000055777 16 1 0.000094900 0.000115439 0.000167683 17 1 -0.000054523 0.000092382 0.000172781 18 1 0.000232376 0.000076997 -0.000028745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639393 RMS 0.000188628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393965 RMS 0.000090773 Search for a local minimum. Step number 17 out of a maximum of 86 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 12 13 14 15 16 17 DE= -1.99D-05 DEPred=-1.19D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 3.7342D+00 1.9983D-01 Trust test= 1.68D+00 RLast= 6.66D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00250 0.00412 0.01156 0.01274 Eigenvalues --- 0.01802 0.03317 0.04690 0.06114 0.07207 Eigenvalues --- 0.07434 0.08363 0.08516 0.09387 0.09454 Eigenvalues --- 0.09492 0.09517 0.10007 0.11379 0.12230 Eigenvalues --- 0.13102 0.13921 0.14365 0.15992 0.16003 Eigenvalues --- 0.16030 0.16060 0.16209 0.16680 0.18053 Eigenvalues --- 0.23077 0.24790 0.31489 0.33539 0.34049 Eigenvalues --- 0.34294 0.34450 0.34809 0.34814 0.34833 Eigenvalues --- 0.34844 0.34873 0.34955 0.39204 0.42949 Eigenvalues --- 0.53510 0.54937 1.87923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-1.41874861D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24224 -1.55703 0.10415 0.60403 -0.49330 RFO-DIIS coefs: 0.09993 Iteration 1 RMS(Cart)= 0.01597934 RMS(Int)= 0.00008747 Iteration 2 RMS(Cart)= 0.00014887 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68833 -0.00011 -0.00227 0.00054 -0.00172 2.68661 R2 2.86439 -0.00001 -0.00032 -0.00007 -0.00039 2.86400 R3 2.07613 0.00002 0.00052 -0.00019 0.00033 2.07646 R4 2.07489 0.00004 0.00068 -0.00010 0.00058 2.07547 R5 1.83757 -0.00013 -0.00003 -0.00025 -0.00028 1.83729 R6 3.53741 0.00039 -0.00022 0.00651 0.00629 3.54370 R7 2.06363 -0.00002 0.00018 -0.00014 0.00004 2.06367 R8 2.06508 0.00001 -0.00007 0.00007 0.00000 2.06508 R9 2.06332 -0.00001 0.00031 -0.00014 0.00016 2.06349 R10 2.72451 -0.00030 -0.00205 0.00005 -0.00201 2.72250 R11 1.82057 -0.00002 -0.00014 0.00007 -0.00008 1.82049 R12 2.86002 -0.00012 -0.00033 -0.00011 -0.00043 2.85959 R13 2.06880 0.00005 0.00050 -0.00008 0.00042 2.06922 R14 2.06873 0.00003 0.00037 -0.00006 0.00031 2.06904 R15 2.06357 0.00002 0.00011 0.00006 0.00016 2.06373 R16 2.06289 -0.00003 -0.00006 -0.00000 -0.00006 2.06283 R17 2.06166 -0.00002 0.00013 -0.00008 0.00005 2.06170 A1 1.89405 0.00014 0.00141 0.00019 0.00160 1.89565 A2 1.92651 0.00003 0.00154 -0.00010 0.00145 1.92796 A3 1.92740 0.00004 0.00143 0.00002 0.00146 1.92885 A4 1.92008 -0.00006 -0.00019 -0.00028 -0.00047 1.91961 A5 1.92139 -0.00008 -0.00073 -0.00039 -0.00114 1.92026 A6 1.87461 -0.00008 -0.00348 0.00055 -0.00294 1.87166 A7 1.89468 0.00009 -0.00004 0.00053 0.00048 1.89516 A8 1.92806 -0.00002 0.00087 -0.00057 0.00030 1.92837 A9 1.93111 0.00003 -0.00015 0.00025 0.00010 1.93121 A10 1.92714 -0.00003 0.00055 -0.00045 0.00010 1.92724 A11 1.89410 0.00002 0.00058 0.00003 0.00061 1.89472 A12 1.88776 0.00001 -0.00135 0.00065 -0.00070 1.88706 A13 1.89457 -0.00001 -0.00056 0.00012 -0.00043 1.89414 A14 1.88772 0.00022 0.00447 0.00150 0.00596 1.89368 A15 1.93647 0.00011 0.00722 0.00174 0.00894 1.94541 A16 1.90398 -0.00009 0.00046 0.00087 0.00132 1.90529 A17 1.88489 0.00004 0.00094 0.00012 0.00106 1.88595 A18 1.91385 0.00006 0.00125 0.00003 0.00129 1.91513 A19 1.90685 0.00007 0.00160 0.00010 0.00170 1.90855 A20 1.92941 -0.00004 -0.00077 -0.00004 -0.00081 1.92860 A21 1.93326 -0.00004 -0.00006 -0.00030 -0.00036 1.93290 A22 1.89550 -0.00010 -0.00286 0.00009 -0.00278 1.89272 A23 1.92055 -0.00001 -0.00067 0.00020 -0.00047 1.92008 A24 1.92858 0.00001 0.00119 -0.00036 0.00083 1.92941 A25 1.92852 -0.00003 0.00057 -0.00052 0.00006 1.92858 A26 1.89311 0.00001 -0.00004 0.00011 0.00007 1.89319 A27 1.89380 -0.00001 -0.00124 0.00033 -0.00091 1.89289 A28 1.89847 0.00004 0.00013 0.00027 0.00041 1.89888 A29 3.01648 0.00005 -0.00501 0.00110 -0.00391 3.01257 A30 3.08348 -0.00005 0.00837 -0.00436 0.00402 3.08749 D1 -3.10987 0.00004 0.01923 0.00110 0.02032 -3.08955 D2 -1.00449 0.00008 0.02082 0.00081 0.02164 -0.98286 D3 1.06578 0.00002 0.01837 0.00145 0.01981 1.08559 D4 1.05072 -0.00003 -0.00106 -0.00003 -0.00109 1.04962 D5 -3.13457 -0.00001 0.00014 -0.00021 -0.00006 -3.13464 D6 -1.03670 -0.00001 -0.00030 -0.00018 -0.00048 -1.03718 D7 -1.05864 -0.00012 -0.00373 0.00014 -0.00358 -1.06222 D8 1.03925 -0.00009 -0.00252 -0.00003 -0.00255 1.03670 D9 3.13713 -0.00010 -0.00296 -0.00001 -0.00297 3.13416 D10 -3.12123 0.00006 0.00113 -0.00012 0.00100 -3.12022 D11 -1.02333 0.00008 0.00233 -0.00030 0.00203 -1.02130 D12 1.07455 0.00008 0.00190 -0.00028 0.00162 1.07616 D13 1.96584 -0.00002 -0.01229 0.00214 -0.01015 1.95569 D14 -2.24375 0.00007 -0.00329 0.00425 0.00096 -2.24278 D15 -1.02035 0.00011 0.00615 0.00263 0.00878 -1.01157 D16 1.08318 0.00013 0.00652 0.00267 0.00919 1.09237 D17 -3.12445 0.00009 0.00473 0.00286 0.00759 -3.11686 D18 -3.12835 -0.00010 -0.00559 -0.00089 -0.00648 -3.13483 D19 -1.02482 -0.00008 -0.00522 -0.00085 -0.00607 -1.03089 D20 1.05075 -0.00012 -0.00700 -0.00066 -0.00767 1.04308 D21 -3.11552 -0.00003 -0.00207 -0.00009 -0.00217 -3.11768 D22 -1.02534 -0.00003 -0.00179 -0.00006 -0.00185 -1.02719 D23 1.07667 0.00001 -0.00047 -0.00030 -0.00076 1.07591 D24 1.07391 -0.00011 -0.00374 -0.00018 -0.00391 1.06999 D25 -3.11910 -0.00010 -0.00345 -0.00015 -0.00360 -3.12270 D26 -1.01709 -0.00006 -0.00213 -0.00039 -0.00251 -1.01960 D27 -1.02803 0.00006 0.00043 -0.00008 0.00035 -1.02768 D28 1.06215 0.00007 0.00072 -0.00005 0.00067 1.06281 D29 -3.11903 0.00011 0.00204 -0.00028 0.00175 -3.11728 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.040044 0.001800 NO RMS Displacement 0.015992 0.001200 NO Predicted change in Energy=-6.328205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138167 0.003267 0.087045 2 8 0 0.126819 -0.219016 1.491208 3 1 0 1.044457 -0.218191 1.812486 4 6 0 -1.294215 0.075893 -0.402796 5 1 0 -1.824863 0.894647 0.087734 6 1 0 -1.324332 0.239533 -1.482849 7 1 0 -1.821415 -0.853528 -0.177870 8 1 0 0.663882 0.938690 -0.149590 9 1 0 0.670638 -0.808309 -0.426832 10 8 0 2.758864 0.017081 2.534980 11 6 0 2.751180 1.202522 3.353669 12 6 0 2.327489 2.368363 2.486975 13 1 0 2.334188 3.290642 3.071782 14 1 0 3.011396 2.487986 1.644625 15 1 0 1.319038 2.211191 2.101467 16 1 0 2.053814 1.071295 4.187609 17 1 0 3.753296 1.367415 3.762763 18 1 0 3.021060 -0.737473 3.073466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421693 0.000000 3 H 1.961518 0.972255 0.000000 4 C 1.515565 2.386119 3.234710 0.000000 5 H 2.155933 2.649348 3.527913 1.092047 0.000000 6 H 2.158540 3.340827 4.084104 1.092794 1.773820 7 H 2.155050 2.642734 3.546603 1.091950 1.768241 8 H 1.098813 2.078686 2.309318 2.154688 2.500423 9 H 1.098294 2.078914 2.345746 2.154771 3.064696 10 O 3.586172 2.841279 1.875245 5.006141 5.269695 11 C 4.351653 3.518068 2.703068 5.634319 5.630390 12 C 4.018268 3.539637 2.965024 5.169424 5.016994 13 H 4.953584 4.437160 3.944761 5.964278 5.651817 14 H 4.105524 3.958810 3.349690 5.343072 5.324663 15 H 3.213609 2.774834 2.461869 4.202372 3.958853 16 H 4.650270 3.556514 2.884924 5.768184 5.646620 17 H 5.333007 4.563777 3.695340 6.670629 6.696656 18 H 4.216453 3.339007 2.401392 5.600675 5.921265 6 7 8 9 10 6 H 0.000000 7 H 1.773371 0.000000 8 H 2.493872 3.064237 0.000000 9 H 2.488584 2.504866 1.768874 0.000000 10 O 5.732794 5.394115 3.527779 3.716758 0.000000 11 C 6.397582 6.132515 4.086470 4.760702 1.440688 12 C 5.798899 5.890279 3.429727 4.618081 2.391007 13 H 6.590804 6.708459 4.324214 5.639955 3.344354 14 H 5.799584 6.151688 3.336217 4.542647 2.638537 15 H 4.870541 4.944727 2.667535 3.991253 2.659915 16 H 6.652653 6.146524 4.556401 5.170992 2.083182 17 H 7.387210 7.179038 5.003477 5.638197 2.078400 18 H 6.371576 5.833885 4.330577 4.216822 0.963361 11 12 13 14 15 11 C 0.000000 12 C 1.513227 0.000000 13 H 2.147926 1.092081 0.000000 14 H 2.154289 1.091601 1.771904 0.000000 15 H 2.153242 1.091006 1.771230 1.774654 0.000000 16 H 1.094987 2.156255 2.499836 3.064432 2.488221 17 H 1.094890 2.159272 2.487995 2.508507 3.065530 18 H 1.978618 3.235927 4.086257 3.527785 3.540660 16 17 18 16 H 0.000000 17 H 1.776631 0.000000 18 H 2.334207 2.332778 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.839872 -0.071305 -0.474483 2 8 0 -1.020217 -0.551488 0.583252 3 1 0 -0.151452 -0.790500 0.218012 4 6 0 -3.168470 0.370662 0.105542 5 1 0 -3.019943 1.167726 0.837112 6 1 0 -3.829091 0.740504 -0.682492 7 1 0 -3.661388 -0.464080 0.608128 8 1 0 -1.353804 0.771740 -0.984780 9 1 0 -1.999894 -0.857351 -1.224665 10 8 0 1.612625 -1.035547 -0.368954 11 6 0 2.447736 -0.050100 0.269061 12 6 0 1.909596 1.319662 -0.083099 13 1 0 2.535520 2.093851 0.365778 14 1 0 1.905039 1.462909 -1.165250 15 1 0 0.891793 1.438185 0.291499 16 1 0 2.434055 -0.200286 1.353613 17 1 0 3.477970 -0.164474 -0.083529 18 1 0 1.937994 -1.915451 -0.149934 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169582 1.1747492 1.0699074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.4240122950 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.4064835033 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001130 -0.000143 -0.000496 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222135966 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 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 0.000181430 0.000051158 -0.000273415 2 8 0.000129412 -0.000040306 0.000200577 3 1 -0.000367213 0.000060496 -0.000267811 4 6 -0.000189186 -0.000022903 0.000030528 5 1 0.000029061 0.000002880 -0.000014325 6 1 0.000009053 0.000028471 0.000011983 7 1 0.000043337 -0.000003264 -0.000025321 8 1 -0.000034804 -0.000031332 0.000044682 9 1 -0.000036479 -0.000029149 0.000063430 10 8 -0.000054913 -0.000076125 0.000189906 11 6 0.000098871 -0.000056727 0.000050765 12 6 -0.000053725 0.000072247 -0.000022034 13 1 0.000005904 -0.000016307 -0.000003283 14 1 0.000006899 -0.000008159 0.000029826 15 1 0.000027167 -0.000035686 -0.000013955 16 1 0.000020026 -0.000003555 0.000012062 17 1 0.000010714 -0.000001055 -0.000036992 18 1 0.000174445 0.000109316 0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367213 RMS 0.000100822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302192 RMS 0.000060677 Search for a local minimum. Step number 18 out of a maximum of 86 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 12 13 14 15 16 17 18 DE= -1.21D-05 DEPred=-6.33D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 3.7342D+00 1.3582D-01 Trust test= 1.91D+00 RLast= 4.53D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00223 0.00399 0.01153 0.01296 Eigenvalues --- 0.01766 0.02444 0.03277 0.06099 0.07334 Eigenvalues --- 0.07898 0.08385 0.09308 0.09426 0.09454 Eigenvalues --- 0.09510 0.09636 0.10061 0.11397 0.12545 Eigenvalues --- 0.13112 0.13969 0.14506 0.15985 0.16002 Eigenvalues --- 0.16034 0.16088 0.16164 0.16622 0.17806 Eigenvalues --- 0.23399 0.25064 0.31576 0.34011 0.34113 Eigenvalues --- 0.34330 0.34450 0.34811 0.34814 0.34834 Eigenvalues --- 0.34854 0.34875 0.35012 0.39798 0.44105 Eigenvalues --- 0.53536 0.54937 1.87883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-8.46615083D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81865 -2.00000 1.95220 -0.81980 -0.33941 RFO-DIIS coefs: 0.51716 -0.12880 Iteration 1 RMS(Cart)= 0.01508979 RMS(Int)= 0.00008926 Iteration 2 RMS(Cart)= 0.00013062 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68661 0.00016 -0.00077 0.00009 -0.00068 2.68593 R2 2.86400 0.00010 -0.00025 0.00019 -0.00006 2.86394 R3 2.07646 -0.00005 -0.00007 0.00007 -0.00000 2.07645 R4 2.07547 -0.00003 0.00012 0.00014 0.00026 2.07574 R5 1.83729 -0.00014 -0.00010 -0.00034 -0.00044 1.83685 R6 3.54370 0.00030 0.00305 0.00595 0.00900 3.55270 R7 2.06367 -0.00002 -0.00001 -0.00002 -0.00003 2.06364 R8 2.06508 -0.00001 -0.00007 0.00007 -0.00000 2.06508 R9 2.06349 -0.00002 0.00001 0.00002 0.00003 2.06352 R10 2.72250 -0.00003 -0.00051 -0.00082 -0.00133 2.72117 R11 1.82049 -0.00002 0.00005 -0.00019 -0.00013 1.82036 R12 2.85959 0.00002 -0.00026 0.00012 -0.00014 2.85944 R13 2.06922 -0.00000 0.00001 0.00022 0.00023 2.06945 R14 2.06904 -0.00000 -0.00000 0.00016 0.00015 2.06920 R15 2.06373 -0.00002 0.00015 -0.00011 0.00004 2.06377 R16 2.06283 -0.00002 -0.00002 -0.00006 -0.00008 2.06275 R17 2.06170 -0.00002 -0.00004 0.00008 0.00005 2.06175 A1 1.89565 -0.00004 -0.00005 0.00074 0.00070 1.89635 A2 1.92796 -0.00001 0.00072 -0.00013 0.00058 1.92855 A3 1.92885 -0.00001 0.00086 -0.00026 0.00060 1.92945 A4 1.91961 0.00001 -0.00030 0.00019 -0.00010 1.91951 A5 1.92026 0.00002 -0.00066 0.00011 -0.00054 1.91972 A6 1.87166 0.00003 -0.00062 -0.00067 -0.00128 1.87038 A7 1.89516 0.00004 -0.00052 0.00067 0.00016 1.89531 A8 1.92837 -0.00002 -0.00002 0.00013 0.00011 1.92848 A9 1.93121 -0.00001 -0.00032 0.00027 -0.00005 1.93116 A10 1.92724 -0.00003 -0.00011 -0.00001 -0.00012 1.92712 A11 1.89472 -0.00000 0.00041 -0.00008 0.00033 1.89505 A12 1.88706 0.00004 -0.00002 -0.00007 -0.00010 1.88696 A13 1.89414 0.00002 0.00008 -0.00026 -0.00018 1.89396 A14 1.89368 0.00016 0.00215 0.00376 0.00582 1.89950 A15 1.94541 0.00012 0.00300 0.00622 0.00917 1.95458 A16 1.90529 -0.00014 0.00149 -0.00093 0.00039 1.90569 A17 1.88595 -0.00002 0.00043 -0.00038 0.00004 1.88599 A18 1.91513 0.00000 0.00060 0.00026 0.00086 1.91599 A19 1.90855 0.00000 0.00058 0.00052 0.00110 1.90965 A20 1.92860 0.00001 -0.00056 0.00017 -0.00039 1.92820 A21 1.93290 0.00000 -0.00025 0.00021 -0.00004 1.93286 A22 1.89272 0.00000 -0.00079 -0.00075 -0.00153 1.89120 A23 1.92008 0.00000 -0.00042 -0.00004 -0.00046 1.91961 A24 1.92941 -0.00003 -0.00000 0.00032 0.00032 1.92972 A25 1.92858 -0.00003 -0.00043 0.00035 -0.00008 1.92849 A26 1.89319 0.00001 0.00034 -0.00016 0.00018 1.89336 A27 1.89289 0.00003 0.00009 -0.00030 -0.00020 1.89268 A28 1.89888 0.00002 0.00046 -0.00019 0.00026 1.89914 A29 3.01257 0.00005 0.00065 -0.00295 -0.00230 3.01026 A30 3.08749 -0.00004 0.00528 0.00243 0.00768 3.09518 D1 -3.08955 0.00001 0.00649 0.00976 0.01625 -3.07330 D2 -0.98286 0.00000 0.00655 0.01039 0.01693 -0.96592 D3 1.08559 0.00002 0.00678 0.00931 0.01610 1.10169 D4 1.04962 0.00000 -0.00017 0.00008 -0.00009 1.04954 D5 -3.13464 -0.00002 0.00012 0.00025 0.00037 -3.13426 D6 -1.03718 -0.00002 -0.00006 0.00010 0.00004 -1.03713 D7 -1.06222 0.00003 -0.00085 -0.00034 -0.00119 -1.06341 D8 1.03670 0.00001 -0.00055 -0.00017 -0.00073 1.03597 D9 3.13416 0.00001 -0.00073 -0.00032 -0.00106 3.13310 D10 -3.12022 -0.00002 0.00045 0.00030 0.00076 -3.11946 D11 -1.02130 -0.00004 0.00075 0.00047 0.00122 -1.02008 D12 1.07616 -0.00004 0.00057 0.00032 0.00089 1.07705 D13 1.95569 0.00003 -0.00100 -0.00200 -0.00314 1.95254 D14 -2.24278 0.00002 0.00469 0.00323 0.00806 -2.23472 D15 -1.01157 0.00009 0.00343 0.00682 0.01025 -1.00133 D16 1.09237 0.00010 0.00336 0.00695 0.01030 1.10267 D17 -3.11686 0.00010 0.00313 0.00650 0.00962 -3.10724 D18 -3.13483 -0.00007 -0.00234 -0.00252 -0.00485 -3.13968 D19 -1.03089 -0.00007 -0.00241 -0.00239 -0.00480 -1.03568 D20 1.04308 -0.00006 -0.00265 -0.00284 -0.00548 1.03759 D21 -3.11768 -0.00000 -0.00090 -0.00157 -0.00246 -3.12015 D22 -1.02719 -0.00001 -0.00075 -0.00159 -0.00234 -1.02953 D23 1.07591 -0.00002 -0.00047 -0.00139 -0.00187 1.07404 D24 1.06999 0.00000 -0.00156 -0.00174 -0.00331 1.06669 D25 -3.12270 -0.00000 -0.00141 -0.00177 -0.00318 -3.12588 D26 -1.01960 -0.00002 -0.00114 -0.00157 -0.00271 -1.02231 D27 -1.02768 -0.00001 -0.00007 -0.00105 -0.00112 -1.02880 D28 1.06281 -0.00001 0.00008 -0.00107 -0.00099 1.06182 D29 -3.11728 -0.00003 0.00036 -0.00088 -0.00052 -3.11779 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.042430 0.001800 NO RMS Displacement 0.015116 0.001200 NO Predicted change in Energy=-4.189885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139728 -0.007223 0.087826 2 8 0 0.122589 -0.228589 1.491710 3 1 0 1.038527 -0.225948 1.817092 4 6 0 -1.290172 0.085736 -0.405713 5 1 0 -1.810373 0.912178 0.083081 6 1 0 -1.315124 0.248887 -1.485970 7 1 0 -1.831157 -0.835952 -0.181624 8 1 0 0.679665 0.920034 -0.148923 9 1 0 0.661621 -0.826288 -0.425315 10 8 0 2.757850 0.018170 2.537347 11 6 0 2.756065 1.205108 3.352655 12 6 0 2.315784 2.366857 2.488873 13 1 0 2.324139 3.290002 3.072325 14 1 0 2.988942 2.488982 1.638319 15 1 0 1.303606 2.203449 2.115855 16 1 0 2.070713 1.073897 4.196654 17 1 0 3.762406 1.375980 3.748939 18 1 0 3.034653 -0.733272 3.072740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421333 0.000000 3 H 1.961133 0.972021 0.000000 4 C 1.515532 2.386401 3.234324 0.000000 5 H 2.155972 2.649892 3.523969 1.092033 0.000000 6 H 2.158476 3.340895 4.083548 1.092793 1.774021 7 H 2.154943 2.643115 3.549938 1.091966 1.768180 8 H 1.098813 2.078785 2.303751 2.154589 2.500835 9 H 1.098432 2.079130 2.351777 2.154453 3.064553 10 O 3.585438 2.845848 1.880009 5.005263 5.262256 11 C 4.355924 3.528994 2.712159 5.634745 5.623902 12 C 4.017027 3.541296 2.967374 5.156070 4.992904 13 H 4.954854 4.441357 3.948456 5.952085 5.628838 14 H 4.093054 3.952552 3.347674 5.316435 5.285688 15 H 3.217854 2.774737 2.462010 4.191742 3.936549 16 H 4.666905 3.578880 2.901262 5.783926 5.657779 17 H 5.332992 4.573620 3.703744 6.667414 6.686516 18 H 4.221072 3.351788 2.412167 5.610216 5.926200 6 7 8 9 10 6 H 0.000000 7 H 1.773270 0.000000 8 H 2.493455 3.064112 0.000000 9 H 2.487672 2.504679 1.768151 0.000000 10 O 5.729698 5.401973 3.514009 3.726211 0.000000 11 C 6.395407 6.140004 4.080900 4.773501 1.439983 12 C 5.785211 5.881042 3.424638 4.628706 2.390419 13 H 6.578045 6.699117 4.324058 5.651662 3.343530 14 H 5.770979 6.131944 3.314904 4.545989 2.639425 15 H 4.863251 4.933873 2.676878 4.006119 2.658557 16 H 6.666090 6.167774 4.565384 5.192190 2.083271 17 H 7.379426 7.185396 4.990442 5.647056 2.078638 18 H 6.377071 5.854702 4.319549 4.228040 0.963291 11 12 13 14 15 11 C 0.000000 12 C 1.513152 0.000000 13 H 2.147540 1.092100 0.000000 14 H 2.154417 1.091558 1.771996 0.000000 15 H 2.153136 1.091031 1.771135 1.774804 0.000000 16 H 1.095106 2.155996 2.497891 3.064423 2.488788 17 H 1.094971 2.159241 2.487951 2.508334 3.065513 18 H 1.978201 3.235502 4.085531 3.527403 3.540689 16 17 18 16 H 0.000000 17 H 1.775817 0.000000 18 H 2.336284 2.331483 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.840785 -0.083521 -0.473770 2 8 0 -1.024113 -0.556895 0.588845 3 1 0 -0.153743 -0.795840 0.228036 4 6 0 -3.164012 0.380213 0.101431 5 1 0 -3.006520 1.186068 0.821383 6 1 0 -3.822006 0.745060 -0.691113 7 1 0 -3.664596 -0.442257 0.616551 8 1 0 -1.347464 0.746893 -0.997638 9 1 0 -2.010467 -0.878036 -1.213031 10 8 0 1.614422 -1.034803 -0.364352 11 6 0 2.452326 -0.045482 0.262316 12 6 0 1.902111 1.321386 -0.082014 13 1 0 2.528765 2.098431 0.360917 14 1 0 1.884204 1.466135 -1.163784 15 1 0 0.888131 1.433532 0.304789 16 1 0 2.454778 -0.195342 1.347117 17 1 0 3.478846 -0.153669 -0.103082 18 1 0 1.949761 -1.912967 -0.153865 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2981771 1.1753776 1.0697659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.3884430606 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.3709211259 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.71D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001838 -0.000195 -0.000306 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222141959 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0042 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 0.000365207 0.000101897 -0.000657870 2 8 0.000036098 -0.000004152 0.000349462 3 1 -0.000218755 0.000011110 -0.000242001 4 6 -0.000230007 -0.000076746 0.000109785 5 1 0.000023149 0.000019960 -0.000029909 6 1 0.000013575 0.000035827 0.000021635 7 1 0.000027656 -0.000002053 -0.000024921 8 1 -0.000084584 0.000012135 0.000150317 9 1 -0.000062467 -0.000071118 0.000159124 10 8 -0.000047597 -0.000259442 0.000047204 11 6 0.000067880 0.000191600 0.000321339 12 6 -0.000109064 0.000156151 0.000060914 13 1 0.000019573 0.000006712 -0.000041061 14 1 0.000006606 -0.000014081 0.000006464 15 1 0.000041707 -0.000045474 -0.000052144 16 1 -0.000028984 -0.000075705 -0.000062157 17 1 0.000050945 -0.000042817 -0.000151062 18 1 0.000129064 0.000056197 0.000034882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657870 RMS 0.000153401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272798 RMS 0.000068993 Search for a local minimum. Step number 19 out of a maximum of 86 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 DE= -5.99D-06 DEPred=-4.19D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 3.7342D+00 1.1967D-01 Trust test= 1.43D+00 RLast= 3.99D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00217 0.00384 0.01079 0.01214 Eigenvalues --- 0.01525 0.02078 0.03318 0.06090 0.07332 Eigenvalues --- 0.07944 0.08376 0.09370 0.09450 0.09465 Eigenvalues --- 0.09515 0.09827 0.10531 0.11493 0.12651 Eigenvalues --- 0.13122 0.13992 0.14366 0.15934 0.16004 Eigenvalues --- 0.16019 0.16036 0.16238 0.16588 0.17806 Eigenvalues --- 0.23872 0.25099 0.31556 0.34038 0.34132 Eigenvalues --- 0.34387 0.34452 0.34810 0.34814 0.34833 Eigenvalues --- 0.34844 0.34861 0.35010 0.41034 0.44826 Eigenvalues --- 0.53356 0.54951 1.87845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.18709846D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.81719 -0.49947 -0.69017 0.32697 0.14325 RFO-DIIS coefs: -0.16038 0.06261 0.00000 Iteration 1 RMS(Cart)= 0.01074331 RMS(Int)= 0.00004382 Iteration 2 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68593 0.00027 -0.00002 0.00042 0.00040 2.68633 R2 2.86394 0.00013 -0.00001 0.00018 0.00018 2.86411 R3 2.07645 -0.00006 -0.00008 -0.00014 -0.00022 2.07624 R4 2.07574 -0.00005 0.00011 -0.00014 -0.00002 2.07571 R5 1.83685 -0.00011 -0.00055 -0.00001 -0.00056 1.83629 R6 3.55270 0.00018 0.01115 -0.00083 0.01032 3.56302 R7 2.06364 -0.00001 -0.00008 0.00003 -0.00005 2.06359 R8 2.06508 -0.00002 0.00004 -0.00006 -0.00002 2.06506 R9 2.06352 -0.00002 -0.00004 0.00001 -0.00004 2.06348 R10 2.72117 0.00019 -0.00093 0.00070 -0.00022 2.72095 R11 1.82036 0.00001 -0.00009 0.00005 -0.00005 1.82031 R12 2.85944 0.00010 -0.00009 0.00020 0.00011 2.85955 R13 2.06945 -0.00002 0.00015 -0.00009 0.00006 2.06951 R14 2.06920 -0.00001 0.00011 -0.00007 0.00004 2.06924 R15 2.06377 -0.00002 0.00001 -0.00001 0.00000 2.06377 R16 2.06275 -0.00000 -0.00006 0.00004 -0.00003 2.06272 R17 2.06175 -0.00001 0.00001 -0.00002 -0.00001 2.06174 A1 1.89635 -0.00012 0.00054 -0.00091 -0.00037 1.89598 A2 1.92855 -0.00002 0.00021 -0.00034 -0.00013 1.92842 A3 1.92945 -0.00003 0.00024 -0.00040 -0.00016 1.92930 A4 1.91951 0.00005 -0.00008 0.00036 0.00029 1.91980 A5 1.91972 0.00006 -0.00035 0.00037 0.00003 1.91975 A6 1.87038 0.00007 -0.00059 0.00094 0.00035 1.87073 A7 1.89531 -0.00002 0.00047 -0.00061 -0.00014 1.89518 A8 1.92848 -0.00001 -0.00015 0.00011 -0.00004 1.92843 A9 1.93116 -0.00002 0.00010 -0.00027 -0.00017 1.93099 A10 1.92712 -0.00000 -0.00021 0.00021 0.00000 1.92712 A11 1.89505 -0.00001 0.00013 -0.00014 -0.00001 1.89504 A12 1.88696 0.00003 0.00024 0.00003 0.00026 1.88723 A13 1.89396 0.00002 -0.00010 0.00006 -0.00003 1.89393 A14 1.89950 0.00009 0.00472 0.00020 0.00490 1.90440 A15 1.95458 0.00010 0.00711 0.00109 0.00817 1.96275 A16 1.90569 -0.00009 0.00028 0.00014 0.00038 1.90607 A17 1.88599 0.00006 -0.00001 0.00017 0.00016 1.88615 A18 1.91599 -0.00007 0.00052 -0.00053 -0.00002 1.91598 A19 1.90965 -0.00007 0.00077 -0.00064 0.00013 1.90977 A20 1.92820 0.00001 -0.00015 0.00015 -0.00000 1.92820 A21 1.93286 -0.00001 -0.00010 -0.00002 -0.00011 1.93275 A22 1.89120 0.00007 -0.00100 0.00084 -0.00016 1.89104 A23 1.91961 0.00006 -0.00008 0.00043 0.00035 1.91997 A24 1.92972 -0.00004 0.00005 -0.00027 -0.00022 1.92950 A25 1.92849 -0.00002 -0.00015 -0.00004 -0.00019 1.92831 A26 1.89336 -0.00002 0.00006 -0.00013 -0.00007 1.89329 A27 1.89268 0.00002 -0.00006 0.00025 0.00019 1.89287 A28 1.89914 -0.00000 0.00018 -0.00024 -0.00006 1.89908 A29 3.01026 0.00002 -0.00150 -0.00085 -0.00235 3.00792 A30 3.09518 -0.00006 0.00198 0.00008 0.00205 3.09723 D1 -3.07330 -0.00001 0.01026 -0.00108 0.00918 -3.06413 D2 -0.96592 -0.00005 0.01064 -0.00141 0.00922 -0.95670 D3 1.10169 0.00001 0.01019 -0.00072 0.00947 1.11116 D4 1.04954 0.00002 -0.00032 0.00018 -0.00014 1.04939 D5 -3.13426 -0.00002 -0.00019 -0.00010 -0.00029 -3.13456 D6 -1.03713 -0.00001 -0.00038 -0.00006 -0.00044 -1.03758 D7 -1.06341 0.00009 -0.00086 0.00094 0.00007 -1.06334 D8 1.03597 0.00006 -0.00074 0.00066 -0.00008 1.03590 D9 3.13310 0.00006 -0.00093 0.00070 -0.00023 3.13287 D10 -3.11946 -0.00006 0.00010 -0.00065 -0.00055 -3.12001 D11 -1.02008 -0.00010 0.00023 -0.00093 -0.00070 -1.02077 D12 1.07705 -0.00009 0.00004 -0.00089 -0.00085 1.07620 D13 1.95254 0.00002 0.00008 -0.00082 -0.00076 1.95178 D14 -2.23472 0.00001 0.00822 0.00009 0.00834 -2.22638 D15 -1.00133 0.00007 0.00851 0.00207 0.01058 -0.99075 D16 1.10267 0.00008 0.00863 0.00204 0.01067 1.11334 D17 -3.10724 0.00009 0.00818 0.00236 0.01054 -3.09669 D18 -3.13968 -0.00005 -0.00338 0.00051 -0.00287 3.14063 D19 -1.03568 -0.00004 -0.00326 0.00049 -0.00278 -1.03847 D20 1.03759 -0.00003 -0.00371 0.00081 -0.00291 1.03469 D21 -3.12015 0.00002 -0.00131 0.00009 -0.00122 -3.12137 D22 -1.02953 0.00001 -0.00125 0.00003 -0.00122 -1.03076 D23 1.07404 -0.00004 -0.00110 -0.00047 -0.00157 1.07248 D24 1.06669 0.00005 -0.00184 0.00054 -0.00130 1.06539 D25 -3.12588 0.00005 -0.00179 0.00048 -0.00130 -3.12719 D26 -1.02231 -0.00000 -0.00163 -0.00002 -0.00165 -1.02395 D27 -1.02880 -0.00004 -0.00043 -0.00060 -0.00103 -1.02983 D28 1.06182 -0.00004 -0.00038 -0.00066 -0.00103 1.06079 D29 -3.11779 -0.00009 -0.00022 -0.00116 -0.00138 -3.11917 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.029719 0.001800 NO RMS Displacement 0.010747 0.001200 NO Predicted change in Energy=-2.412969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140071 -0.014495 0.085554 2 8 0 0.119692 -0.232513 1.490132 3 1 0 1.034694 -0.229923 1.817258 4 6 0 -1.288739 0.091565 -0.408784 5 1 0 -1.800868 0.924149 0.078051 6 1 0 -1.311472 0.252793 -1.489367 7 1 0 -1.838812 -0.824344 -0.183222 8 1 0 0.689432 0.906678 -0.152734 9 1 0 0.653880 -0.840119 -0.425202 10 8 0 2.757852 0.018893 2.541002 11 6 0 2.760740 1.207395 3.353813 12 6 0 2.308247 2.366239 2.492340 13 1 0 2.318469 3.290504 3.073990 14 1 0 2.973216 2.489319 1.635523 15 1 0 1.293408 2.198220 2.128731 16 1 0 2.084408 1.075816 4.205042 17 1 0 3.770489 1.382190 3.739645 18 1 0 3.044754 -0.730358 3.074099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421544 0.000000 3 H 1.961010 0.971724 0.000000 4 C 1.515624 2.386333 3.233723 0.000000 5 H 2.156004 2.649602 3.520957 1.092007 0.000000 6 H 2.158424 3.340833 4.083048 1.092781 1.773986 7 H 2.155011 2.643126 3.551380 1.091947 1.768313 8 H 1.098698 2.078789 2.300421 2.154793 2.501032 9 H 1.098420 2.079193 2.354991 2.154548 3.064587 10 O 3.589306 2.850863 1.885467 5.008135 5.259995 11 C 4.363765 3.538612 2.721418 5.639193 5.623088 12 C 4.020137 3.542274 2.969466 5.150628 4.979281 13 H 4.959757 4.444646 3.952324 5.947678 5.616424 14 H 4.086343 3.946150 3.344424 5.300252 5.259976 15 H 3.225038 2.773784 2.461672 4.188611 3.924677 16 H 4.683952 3.597578 2.916910 5.799505 5.670135 17 H 5.336951 4.582127 3.712014 6.668655 6.682596 18 H 4.228599 3.363449 2.422896 5.620071 5.932433 6 7 8 9 10 6 H 0.000000 7 H 1.773224 0.000000 8 H 2.493546 3.064210 0.000000 9 H 2.487874 2.504460 1.768276 0.000000 10 O 5.732188 5.409415 3.510375 3.736705 0.000000 11 C 6.399263 6.147720 4.083702 4.786661 1.439864 12 C 5.781264 5.876781 3.427433 4.640012 2.390512 13 H 6.574830 6.695102 4.329912 5.663678 3.343737 14 H 5.755479 6.119134 3.304282 4.550940 2.639939 15 H 4.864229 4.928673 2.690344 4.020332 2.657825 16 H 6.680992 6.185396 4.578731 5.211177 2.083181 17 H 7.378647 7.191796 4.986946 5.656664 2.078643 18 H 6.385023 5.870962 4.317393 4.239509 0.963266 11 12 13 14 15 11 C 0.000000 12 C 1.513210 0.000000 13 H 2.147848 1.092103 0.000000 14 H 2.154297 1.091543 1.771941 0.000000 15 H 2.153050 1.091027 1.771256 1.774752 0.000000 16 H 1.095139 2.156071 2.497781 3.064375 2.489285 17 H 1.094994 2.159230 2.488599 2.507729 3.065433 18 H 1.978330 3.235706 4.085930 3.527171 3.540834 16 17 18 16 H 0.000000 17 H 1.775762 0.000000 18 H 2.337426 2.330772 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.844043 -0.092328 -0.474134 2 8 0 -1.027167 -0.557575 0.592189 3 1 0 -0.156642 -0.797773 0.233388 4 6 0 -3.163045 0.385668 0.099337 5 1 0 -2.998888 1.199008 0.809275 6 1 0 -3.821061 0.744992 -0.695692 7 1 0 -3.666903 -0.427898 0.625251 8 1 0 -1.347341 0.728797 -1.009092 9 1 0 -2.020264 -0.894884 -1.203089 10 8 0 1.617303 -1.035251 -0.359665 11 6 0 2.457670 -0.042186 0.257435 12 6 0 1.898453 1.322356 -0.081836 13 1 0 2.525759 2.102368 0.354921 14 1 0 1.869807 1.466647 -1.163421 15 1 0 0.887594 1.429973 0.314300 16 1 0 2.472238 -0.191361 1.342269 17 1 0 3.480779 -0.146373 -0.118605 18 1 0 1.959619 -1.911956 -0.154506 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2891717 1.1739926 1.0682111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2866158538 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2691091900 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.68D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001780 -0.000194 -0.000232 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222146372 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 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 0.000258934 0.000064687 -0.000545781 2 8 -0.000013009 0.000039051 0.000242838 3 1 -0.000031894 -0.000015727 -0.000108651 4 6 -0.000139473 -0.000067520 0.000071353 5 1 0.000013056 0.000016669 -0.000018655 6 1 0.000001119 0.000027649 0.000006930 7 1 0.000016414 0.000000661 -0.000011068 8 1 -0.000079108 0.000036890 0.000140703 9 1 -0.000048729 -0.000060019 0.000146273 10 8 -0.000080848 -0.000236754 -0.000064113 11 6 0.000057286 0.000194939 0.000372641 12 6 -0.000104726 0.000099319 0.000046311 13 1 0.000022111 -0.000014138 -0.000023462 14 1 0.000004754 -0.000005089 -0.000014505 15 1 0.000026077 -0.000033350 -0.000068905 16 1 -0.000028078 -0.000071768 -0.000067413 17 1 0.000047926 -0.000044793 -0.000152483 18 1 0.000078189 0.000069291 0.000047989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545781 RMS 0.000126040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211687 RMS 0.000051891 Search for a local minimum. Step number 20 out of a maximum of 86 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 DE= -4.41D-06 DEPred=-2.41D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 3.7342D+00 9.0817D-02 Trust test= 1.83D+00 RLast= 3.03D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00219 0.00365 0.00797 0.01186 Eigenvalues --- 0.01544 0.02132 0.03546 0.06086 0.07312 Eigenvalues --- 0.07855 0.08372 0.09115 0.09396 0.09455 Eigenvalues --- 0.09490 0.09521 0.10174 0.11485 0.11781 Eigenvalues --- 0.13113 0.13941 0.14362 0.15991 0.16005 Eigenvalues --- 0.16028 0.16065 0.16218 0.16601 0.17888 Eigenvalues --- 0.23454 0.25075 0.31541 0.33704 0.34047 Eigenvalues --- 0.34326 0.34451 0.34809 0.34818 0.34839 Eigenvalues --- 0.34852 0.34880 0.34973 0.40224 0.42508 Eigenvalues --- 0.53274 0.54950 1.87861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.13804786D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.70319 -0.39640 -0.37303 -0.08294 0.14547 RFO-DIIS coefs: 0.00370 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00855210 RMS(Int)= 0.00003056 Iteration 2 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68633 0.00021 0.00057 0.00033 0.00090 2.68722 R2 2.86411 0.00009 0.00021 0.00006 0.00027 2.86438 R3 2.07624 -0.00004 -0.00025 -0.00004 -0.00029 2.07595 R4 2.07571 -0.00005 -0.00010 -0.00008 -0.00018 2.07553 R5 1.83629 -0.00002 -0.00061 0.00017 -0.00044 1.83585 R6 3.56302 0.00005 0.01141 -0.00207 0.00933 3.57235 R7 2.06359 -0.00000 -0.00007 0.00002 -0.00006 2.06354 R8 2.06506 -0.00000 -0.00002 0.00004 0.00002 2.06508 R9 2.06348 -0.00001 -0.00008 -0.00000 -0.00008 2.06340 R10 2.72095 0.00015 -0.00019 0.00037 0.00018 2.72113 R11 1.82031 -0.00000 -0.00006 -0.00001 -0.00007 1.82024 R12 2.85955 0.00008 0.00013 0.00007 0.00020 2.85976 R13 2.06951 -0.00003 0.00002 -0.00007 -0.00005 2.06947 R14 2.06924 -0.00002 0.00001 -0.00004 -0.00004 2.06920 R15 2.06377 -0.00002 -0.00002 -0.00005 -0.00007 2.06370 R16 2.06272 0.00001 -0.00006 0.00009 0.00002 2.06274 R17 2.06174 0.00000 -0.00002 0.00003 0.00001 2.06175 A1 1.89598 -0.00006 -0.00042 -0.00007 -0.00049 1.89549 A2 1.92842 -0.00004 -0.00025 -0.00036 -0.00061 1.92781 A3 1.92930 -0.00005 -0.00021 -0.00046 -0.00067 1.92863 A4 1.91980 0.00003 0.00025 0.00009 0.00034 1.92014 A5 1.91975 0.00004 0.00013 0.00014 0.00027 1.92002 A6 1.87073 0.00007 0.00050 0.00067 0.00117 1.87190 A7 1.89518 -0.00002 -0.00013 0.00001 -0.00012 1.89505 A8 1.92843 -0.00001 -0.00012 -0.00004 -0.00016 1.92828 A9 1.93099 -0.00000 -0.00019 0.00015 -0.00003 1.93096 A10 1.92712 -0.00000 -0.00011 0.00001 -0.00010 1.92701 A11 1.89504 -0.00001 -0.00006 -0.00011 -0.00017 1.89487 A12 1.88723 0.00002 0.00041 0.00001 0.00042 1.88765 A13 1.89393 0.00001 0.00007 -0.00002 0.00005 1.89398 A14 1.90440 0.00001 0.00399 0.00009 0.00407 1.90846 A15 1.96275 0.00010 0.00643 0.00102 0.00744 1.97018 A16 1.90607 -0.00009 0.00019 -0.00038 -0.00022 1.90585 A17 1.88615 -0.00001 -0.00013 -0.00016 -0.00029 1.88586 A18 1.91598 -0.00004 -0.00000 -0.00029 -0.00029 1.91569 A19 1.90977 -0.00004 0.00013 -0.00039 -0.00026 1.90951 A20 1.92820 0.00003 0.00008 0.00016 0.00024 1.92844 A21 1.93275 0.00001 -0.00002 0.00002 0.00000 1.93275 A22 1.89104 0.00006 -0.00006 0.00065 0.00059 1.89163 A23 1.91997 0.00002 0.00028 -0.00000 0.00028 1.92025 A24 1.92950 -0.00002 -0.00033 0.00001 -0.00033 1.92918 A25 1.92831 0.00001 -0.00024 0.00016 -0.00009 1.92822 A26 1.89329 -0.00001 -0.00001 -0.00005 -0.00006 1.89323 A27 1.89287 0.00002 0.00030 0.00018 0.00049 1.89336 A28 1.89908 -0.00002 0.00001 -0.00030 -0.00029 1.89879 A29 3.00792 -0.00001 -0.00046 -0.00107 -0.00153 3.00638 A30 3.09723 -0.00001 0.00112 0.00099 0.00211 3.09934 D1 -3.06413 -0.00003 0.00527 -0.00157 0.00370 -3.06042 D2 -0.95670 -0.00006 0.00517 -0.00173 0.00344 -0.95326 D3 1.11116 -0.00002 0.00551 -0.00142 0.00409 1.11525 D4 1.04939 0.00001 0.00003 0.00043 0.00046 1.04985 D5 -3.13456 -0.00001 -0.00024 0.00036 0.00012 -3.13443 D6 -1.03758 -0.00000 -0.00034 0.00044 0.00010 -1.03748 D7 -1.06334 0.00008 0.00044 0.00086 0.00130 -1.06204 D8 1.03590 0.00005 0.00017 0.00079 0.00097 1.03686 D9 3.13287 0.00006 0.00007 0.00087 0.00095 3.13382 D10 -3.12001 -0.00006 -0.00041 -0.00009 -0.00050 -3.12051 D11 -1.02077 -0.00008 -0.00068 -0.00016 -0.00084 -1.02161 D12 1.07620 -0.00008 -0.00078 -0.00008 -0.00086 1.07534 D13 1.95178 0.00002 0.00179 -0.00176 0.00002 1.95180 D14 -2.22638 -0.00002 0.00899 -0.00141 0.00759 -2.21879 D15 -0.99075 0.00006 0.00882 0.00191 0.01073 -0.98002 D16 1.11334 0.00005 0.00884 0.00183 0.01067 1.12401 D17 -3.09669 0.00008 0.00885 0.00221 0.01106 -3.08563 D18 3.14063 -0.00002 -0.00185 0.00084 -0.00101 3.13962 D19 -1.03847 -0.00003 -0.00183 0.00076 -0.00107 -1.03954 D20 1.03469 -0.00000 -0.00182 0.00114 -0.00069 1.03400 D21 -3.12137 0.00001 -0.00093 -0.00044 -0.00137 -3.12274 D22 -1.03076 0.00000 -0.00097 -0.00050 -0.00147 -1.03223 D23 1.07248 -0.00003 -0.00133 -0.00077 -0.00210 1.07038 D24 1.06539 0.00006 -0.00089 -0.00008 -0.00098 1.06441 D25 -3.12719 0.00005 -0.00094 -0.00014 -0.00108 -3.12826 D26 -1.02395 0.00001 -0.00130 -0.00041 -0.00171 -1.02566 D27 -1.02983 -0.00004 -0.00086 -0.00101 -0.00187 -1.03170 D28 1.06079 -0.00005 -0.00091 -0.00106 -0.00197 1.05881 D29 -3.11917 -0.00009 -0.00127 -0.00133 -0.00260 -3.12176 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.026239 0.001800 NO RMS Displacement 0.008549 0.001200 NO Predicted change in Energy=-2.067577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139737 -0.018349 0.083442 2 8 0 0.115908 -0.232434 1.489050 3 1 0 1.030048 -0.230995 1.817901 4 6 0 -1.288041 0.094752 -0.412746 5 1 0 -1.795480 0.931961 0.070991 6 1 0 -1.308664 0.253017 -1.493820 7 1 0 -1.843636 -0.817256 -0.185126 8 1 0 0.694742 0.898995 -0.155827 9 1 0 0.649128 -0.848866 -0.423587 10 8 0 2.757163 0.018949 2.544700 11 6 0 2.765954 1.209028 3.355329 12 6 0 2.302653 2.365256 2.495900 13 1 0 2.315428 3.290660 3.075616 14 1 0 2.959914 2.488460 1.633160 15 1 0 1.285348 2.193454 2.141042 16 1 0 2.098293 1.077505 4.213353 17 1 0 3.779319 1.386343 3.730326 18 1 0 3.051648 -0.728472 3.076165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422018 0.000000 3 H 1.961178 0.971492 0.000000 4 C 1.515765 2.386410 3.233486 0.000000 5 H 2.155994 2.649549 3.519626 1.091977 0.000000 6 H 2.158532 3.341045 4.083055 1.092792 1.773862 7 H 2.155029 2.642858 3.551603 1.091904 1.768524 8 H 1.098544 2.078653 2.298893 2.155051 2.500747 9 H 1.098324 2.079061 2.356085 2.154798 3.064647 10 O 3.593063 2.855489 1.890407 5.011578 5.261120 11 C 4.371351 3.547330 2.729600 5.645783 5.627638 12 C 4.022404 3.541693 2.969802 5.148640 4.972847 13 H 4.963494 4.446039 3.954250 5.947056 5.611665 14 H 4.079107 3.938578 3.339752 5.287787 5.241834 15 H 3.230822 2.770850 2.459176 4.189118 3.920200 16 H 4.700319 3.614915 2.931127 5.816687 5.686986 17 H 5.340362 4.589589 3.719091 6.671685 6.683978 18 H 4.235551 3.373953 2.432608 5.628774 5.939929 6 7 8 9 10 6 H 0.000000 7 H 1.773234 0.000000 8 H 2.494223 3.064268 0.000000 9 H 2.488472 2.504343 1.768840 0.000000 10 O 5.735450 5.414661 3.510115 3.742679 0.000000 11 C 6.405522 6.155402 4.088307 4.795423 1.439959 12 C 5.781092 5.874351 3.430299 4.646303 2.390422 13 H 6.575793 6.693670 4.334617 5.670683 3.343814 14 H 5.744212 6.108029 3.295129 4.550570 2.640170 15 H 4.868923 4.926050 2.701860 4.029616 2.656624 16 H 6.697683 6.202866 4.592554 5.226107 2.083039 17 H 7.379952 7.197516 4.985409 5.661205 2.078527 18 H 6.392214 5.882832 4.318498 4.246747 0.963231 11 12 13 14 15 11 C 0.000000 12 C 1.513318 0.000000 13 H 2.148116 1.092065 0.000000 14 H 2.154166 1.091554 1.771882 0.000000 15 H 2.153086 1.091032 1.771540 1.774583 0.000000 16 H 1.095115 2.156319 2.497929 3.064405 2.490119 17 H 1.094975 2.159310 2.489587 2.506829 3.065475 18 H 1.978246 3.235561 4.086005 3.526943 3.540045 16 17 18 16 H 0.000000 17 H 1.776104 0.000000 18 H 2.337442 2.330208 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.846746 -0.097948 -0.474312 2 8 0 -1.029489 -0.555653 0.595610 3 1 0 -0.158972 -0.797553 0.238565 4 6 0 -3.164053 0.387720 0.096977 5 1 0 -2.997076 1.207086 0.799240 6 1 0 -3.822527 0.741407 -0.700214 7 1 0 -3.668644 -0.420259 0.630655 8 1 0 -1.348532 0.717411 -1.016320 9 1 0 -2.025287 -0.907014 -1.195319 10 8 0 1.619715 -1.035859 -0.355672 11 6 0 2.463355 -0.039979 0.252586 12 6 0 1.895858 1.322634 -0.081126 13 1 0 2.524021 2.105073 0.349924 14 1 0 1.856919 1.466819 -1.162415 15 1 0 0.888020 1.425979 0.323758 16 1 0 2.489521 -0.189226 1.337167 17 1 0 3.482625 -0.140902 -0.134552 18 1 0 1.967640 -1.911293 -0.154731 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2888983 1.1720923 1.0664972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.1860669382 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.1685733880 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.67D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001396 -0.000169 -0.000233 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222149052 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 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 0.000101071 0.000002973 -0.000215981 2 8 -0.000071227 0.000081907 0.000060567 3 1 0.000111187 -0.000033569 -0.000017620 4 6 -0.000005157 -0.000040185 0.000031350 5 1 -0.000009239 0.000003227 0.000002963 6 1 0.000002874 0.000012433 0.000005736 7 1 -0.000007206 0.000000453 0.000001289 8 1 -0.000039179 0.000040421 0.000060293 9 1 -0.000012240 -0.000021229 0.000069323 10 8 -0.000105824 -0.000176151 -0.000072207 11 6 0.000012670 0.000131790 0.000200924 12 6 -0.000059990 0.000034462 0.000040611 13 1 0.000007055 -0.000003908 -0.000006912 14 1 0.000004474 0.000004400 -0.000015654 15 1 0.000010254 -0.000012938 -0.000047442 16 1 -0.000008628 -0.000036783 -0.000034108 17 1 0.000029092 -0.000020960 -0.000096082 18 1 0.000040013 0.000033657 0.000032952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215981 RMS 0.000065678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100532 RMS 0.000029559 Search for a local minimum. Step number 21 out of a maximum of 86 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 DE= -2.68D-06 DEPred=-2.07D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 3.7342D+00 7.6964D-02 Trust test= 1.30D+00 RLast= 2.57D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00172 0.00216 0.00355 0.00617 0.01202 Eigenvalues --- 0.01528 0.02281 0.03937 0.06066 0.06513 Eigenvalues --- 0.07369 0.08279 0.08414 0.09391 0.09454 Eigenvalues --- 0.09487 0.09516 0.10013 0.11322 0.11544 Eigenvalues --- 0.13111 0.13930 0.14434 0.15997 0.16006 Eigenvalues --- 0.16035 0.16134 0.16216 0.16607 0.18023 Eigenvalues --- 0.23315 0.24986 0.31538 0.33460 0.34058 Eigenvalues --- 0.34307 0.34451 0.34810 0.34818 0.34838 Eigenvalues --- 0.34856 0.34907 0.34959 0.39044 0.42584 Eigenvalues --- 0.53396 0.54953 1.87907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.68820655D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10152 -1.41567 -0.06193 0.54613 -0.18861 RFO-DIIS coefs: 0.01856 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00491218 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00005 0.00087 -0.00025 0.00062 2.68785 R2 2.86438 0.00000 0.00021 -0.00006 0.00015 2.86453 R3 2.07595 0.00000 -0.00021 0.00006 -0.00015 2.07580 R4 2.07553 -0.00002 -0.00021 0.00002 -0.00019 2.07534 R5 1.83585 0.00003 -0.00020 0.00012 -0.00008 1.83577 R6 3.57235 -0.00007 0.00493 -0.00243 0.00250 3.57486 R7 2.06354 0.00001 -0.00003 0.00003 -0.00001 2.06353 R8 2.06508 -0.00000 0.00003 -0.00003 -0.00000 2.06508 R9 2.06340 0.00000 -0.00007 0.00003 -0.00004 2.06336 R10 2.72113 0.00010 0.00046 0.00005 0.00051 2.72164 R11 1.82024 0.00000 -0.00002 0.00001 -0.00001 1.82023 R12 2.85976 0.00004 0.00018 -0.00003 0.00015 2.85991 R13 2.06947 -0.00002 -0.00009 -0.00001 -0.00010 2.06936 R14 2.06920 -0.00001 -0.00006 -0.00001 -0.00007 2.06913 R15 2.06370 -0.00001 -0.00007 0.00002 -0.00005 2.06365 R16 2.06274 0.00002 0.00005 0.00000 0.00005 2.06279 R17 2.06175 0.00001 -0.00000 -0.00001 -0.00001 2.06174 A1 1.89549 -0.00004 -0.00045 -0.00011 -0.00056 1.89493 A2 1.92781 -0.00001 -0.00064 0.00014 -0.00049 1.92732 A3 1.92863 -0.00002 -0.00069 0.00014 -0.00055 1.92808 A4 1.92014 0.00002 0.00025 -0.00004 0.00021 1.92036 A5 1.92002 0.00002 0.00033 0.00001 0.00034 1.92036 A6 1.87190 0.00003 0.00122 -0.00015 0.00107 1.87297 A7 1.89505 -0.00005 -0.00007 -0.00024 -0.00032 1.89473 A8 1.92828 0.00000 -0.00016 0.00008 -0.00008 1.92820 A9 1.93096 -0.00001 0.00004 -0.00007 -0.00002 1.93093 A10 1.92701 0.00001 -0.00006 0.00007 0.00001 1.92703 A11 1.89487 -0.00000 -0.00022 0.00006 -0.00016 1.89471 A12 1.88765 -0.00001 0.00032 -0.00016 0.00016 1.88781 A13 1.89398 0.00000 0.00008 0.00001 0.00009 1.89407 A14 1.90846 -0.00004 0.00166 0.00004 0.00172 1.91019 A15 1.97018 0.00008 0.00351 0.00056 0.00408 1.97427 A16 1.90585 -0.00003 -0.00030 0.00004 -0.00022 1.90564 A17 1.88586 0.00000 -0.00023 0.00013 -0.00010 1.88576 A18 1.91569 -0.00002 -0.00044 0.00001 -0.00043 1.91526 A19 1.90951 -0.00003 -0.00047 -0.00006 -0.00053 1.90898 A20 1.92844 0.00001 0.00029 -0.00005 0.00024 1.92868 A21 1.93275 0.00000 -0.00001 -0.00002 -0.00003 1.93272 A22 1.89163 0.00004 0.00084 -0.00002 0.00082 1.89245 A23 1.92025 0.00000 0.00031 -0.00009 0.00022 1.92047 A24 1.92918 -0.00000 -0.00029 0.00004 -0.00025 1.92892 A25 1.92822 0.00002 -0.00000 0.00007 0.00006 1.92828 A26 1.89323 -0.00000 -0.00010 0.00001 -0.00009 1.89314 A27 1.89336 0.00001 0.00042 -0.00002 0.00040 1.89376 A28 1.89879 -0.00002 -0.00033 -0.00000 -0.00033 1.89847 A29 3.00638 -0.00003 -0.00056 -0.00022 -0.00078 3.00561 A30 3.09934 0.00002 -0.00082 0.00294 0.00213 3.10147 D1 -3.06042 -0.00004 -0.00203 -0.00131 -0.00334 -3.06376 D2 -0.95326 -0.00005 -0.00240 -0.00134 -0.00374 -0.95699 D3 1.11525 -0.00003 -0.00172 -0.00134 -0.00307 1.11218 D4 1.04985 -0.00000 0.00041 -0.00032 0.00009 1.04994 D5 -3.13443 -0.00001 0.00006 -0.00024 -0.00018 -3.13461 D6 -1.03748 -0.00000 0.00015 -0.00022 -0.00007 -1.03755 D7 -1.06204 0.00003 0.00132 -0.00041 0.00091 -1.06112 D8 1.03686 0.00003 0.00097 -0.00032 0.00065 1.03751 D9 3.13382 0.00003 0.00105 -0.00030 0.00076 3.13458 D10 -3.12051 -0.00003 -0.00052 -0.00021 -0.00073 -3.12125 D11 -1.02161 -0.00004 -0.00087 -0.00012 -0.00100 -1.02261 D12 1.07534 -0.00003 -0.00078 -0.00011 -0.00089 1.07445 D13 1.95180 -0.00001 0.00003 -0.00216 -0.00209 1.94971 D14 -2.21879 -0.00002 0.00296 -0.00110 0.00183 -2.21696 D15 -0.98002 0.00004 0.00599 0.00124 0.00723 -0.97278 D16 1.12401 0.00004 0.00595 0.00126 0.00721 1.13122 D17 -3.08563 0.00005 0.00642 0.00122 0.00764 -3.07799 D18 3.13962 -0.00001 0.00066 0.00049 0.00114 3.14076 D19 -1.03954 -0.00001 0.00061 0.00051 0.00112 -1.03842 D20 1.03400 0.00001 0.00108 0.00047 0.00155 1.03555 D21 -3.12274 0.00000 -0.00050 0.00014 -0.00037 -3.12311 D22 -1.03223 -0.00000 -0.00061 0.00011 -0.00050 -1.03273 D23 1.07038 -0.00002 -0.00122 0.00018 -0.00104 1.06934 D24 1.06441 0.00003 0.00000 0.00007 0.00007 1.06448 D25 -3.12826 0.00002 -0.00011 0.00005 -0.00006 -3.12832 D26 -1.02566 0.00000 -0.00071 0.00011 -0.00060 -1.02625 D27 -1.03170 -0.00003 -0.00123 0.00014 -0.00109 -1.03279 D28 1.05881 -0.00003 -0.00134 0.00012 -0.00123 1.05759 D29 -3.12176 -0.00005 -0.00194 0.00018 -0.00176 -3.12353 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016226 0.001800 NO RMS Displacement 0.004909 0.001200 NO Predicted change in Energy=-7.623970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139912 -0.016600 0.083784 2 8 0 0.112759 -0.229854 1.489793 3 1 0 1.026313 -0.230521 1.820142 4 6 0 -1.287078 0.095024 -0.415235 5 1 0 -1.796031 0.932187 0.066980 6 1 0 -1.305730 0.252776 -1.496419 7 1 0 -1.842341 -0.817303 -0.188182 8 1 0 0.694541 0.901231 -0.154131 9 1 0 0.650962 -0.847394 -0.420898 10 8 0 2.755020 0.017143 2.547389 11 6 0 2.768969 1.209223 3.355482 12 6 0 2.299836 2.363474 2.496417 13 1 0 2.315819 3.290240 3.073823 14 1 0 2.951880 2.484912 1.629445 15 1 0 1.280641 2.190277 2.147729 16 1 0 2.106879 1.079088 4.217954 17 1 0 3.784979 1.387234 3.722800 18 1 0 3.052131 -0.729127 3.078999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422348 0.000000 3 H 1.961227 0.971449 0.000000 4 C 1.515843 2.386256 3.233368 0.000000 5 H 2.156004 2.649191 3.520099 1.091974 0.000000 6 H 2.158584 3.341033 4.083085 1.092791 1.773757 7 H 2.155091 2.642558 3.550613 1.091883 1.768606 8 H 1.098467 2.078535 2.299715 2.155216 2.500559 9 H 1.098224 2.078884 2.354503 2.155037 3.064753 10 O 3.592948 2.856756 1.891732 5.012161 5.263250 11 C 4.372481 3.550660 2.732577 5.649005 5.632958 12 C 4.018809 3.538636 2.967830 5.146799 4.972612 13 H 4.960856 4.444512 3.953517 5.946747 5.613272 14 H 4.068636 3.930657 3.334329 5.278356 5.234015 15 H 3.229774 2.766562 2.456066 4.189517 3.921507 16 H 4.707532 3.623908 2.938061 5.826986 5.699550 17 H 5.338511 4.592003 3.721219 6.672248 6.687283 18 H 4.237927 3.378573 2.436651 5.631841 5.944485 6 7 8 9 10 6 H 0.000000 7 H 1.773275 0.000000 8 H 2.494657 3.064357 0.000000 9 H 2.489129 2.504320 1.769393 0.000000 10 O 5.735642 5.414367 3.510754 3.739680 0.000000 11 C 6.407722 6.158615 4.088458 4.793399 1.440231 12 C 5.779091 5.872141 3.426446 4.641033 2.390619 13 H 6.574870 6.693495 4.330773 5.666113 3.344128 14 H 5.734170 6.098602 3.284018 4.538986 2.640315 15 H 4.870631 4.924940 2.702539 4.027628 2.656320 16 H 6.706918 6.213427 4.597985 5.229721 2.082931 17 H 7.378520 7.198783 4.981726 5.655603 2.078354 18 H 6.394493 5.885414 4.320813 4.246042 0.963225 11 12 13 14 15 11 C 0.000000 12 C 1.513397 0.000000 13 H 2.148326 1.092039 0.000000 14 H 2.154075 1.091581 1.771823 0.000000 15 H 2.153196 1.091027 1.771767 1.774392 0.000000 16 H 1.095060 2.156517 2.498376 3.064432 2.490631 17 H 1.094937 2.159330 2.490187 2.506209 3.065523 18 H 1.978339 3.235665 4.086256 3.527223 3.539543 16 17 18 16 H 0.000000 17 H 1.776555 0.000000 18 H 2.336742 2.330350 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.845844 -0.097650 -0.474193 2 8 0 -1.029812 -0.553906 0.597719 3 1 0 -0.159287 -0.797190 0.241753 4 6 0 -3.164928 0.385729 0.095141 5 1 0 -3.000368 1.205404 0.797610 6 1 0 -3.822716 0.738469 -0.703033 7 1 0 -3.668959 -0.423145 0.627950 8 1 0 -1.347685 0.718630 -1.014706 9 1 0 -2.021440 -0.907514 -1.194874 10 8 0 1.620182 -1.036522 -0.353949 11 6 0 2.465982 -0.038978 0.249203 12 6 0 1.892871 1.322585 -0.079521 13 1 0 2.521844 2.106355 0.347850 14 1 0 1.846511 1.467389 -1.160462 15 1 0 0.887276 1.422920 0.331637 16 1 0 2.499865 -0.189328 1.333363 17 1 0 3.482411 -0.137438 -0.145847 18 1 0 1.971107 -1.911249 -0.155183 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2934472 1.1718787 1.0663567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.1754839233 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.1579885948 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.67D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000120 -0.000061 -0.000231 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222150651 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0042 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 -0.000060513 -0.000038894 0.000073031 2 8 -0.000039762 0.000090451 -0.000050018 3 1 0.000126706 -0.000035887 0.000017230 4 6 0.000066949 -0.000012145 -0.000018573 5 1 -0.000010034 -0.000007294 0.000014781 6 1 -0.000002266 0.000004087 -0.000002267 7 1 -0.000008524 -0.000000921 0.000005013 8 1 -0.000002203 0.000022710 -0.000016644 9 1 0.000018812 0.000013281 -0.000006919 10 8 -0.000115137 -0.000070061 -0.000028996 11 6 -0.000002654 0.000010529 0.000013125 12 6 -0.000018007 -0.000020048 0.000003323 13 1 -0.000004382 -0.000002994 0.000010127 14 1 0.000005972 0.000010696 -0.000004227 15 1 -0.000002531 0.000001254 -0.000016497 16 1 0.000017352 0.000003486 0.000011267 17 1 0.000006594 0.000006912 -0.000021414 18 1 0.000023629 0.000024837 0.000017659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126706 RMS 0.000036094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091416 RMS 0.000019870 Search for a local minimum. Step number 22 out of a maximum of 86 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 DE= -1.60D-06 DEPred=-7.62D-07 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 3.7342D+00 4.8143D-02 Trust test= 2.10D+00 RLast= 1.60D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00175 0.00218 0.00280 0.00404 0.01214 Eigenvalues --- 0.01508 0.02322 0.02532 0.06043 0.07329 Eigenvalues --- 0.07795 0.08377 0.09175 0.09409 0.09457 Eigenvalues --- 0.09510 0.09596 0.10082 0.11183 0.11580 Eigenvalues --- 0.13113 0.13944 0.14416 0.15987 0.16006 Eigenvalues --- 0.16035 0.16086 0.16240 0.16601 0.17785 Eigenvalues --- 0.23809 0.24994 0.31521 0.33929 0.34101 Eigenvalues --- 0.34317 0.34450 0.34811 0.34818 0.34839 Eigenvalues --- 0.34858 0.34883 0.34986 0.40118 0.43672 Eigenvalues --- 0.53417 0.54961 1.87878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.77446350D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29097 -2.00000 0.98473 -0.24175 -0.03396 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00801032 RMS(Int)= 0.00003025 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68785 -0.00005 0.00026 0.00012 0.00037 2.68822 R2 2.86453 -0.00004 0.00005 0.00002 0.00006 2.86459 R3 2.07580 0.00002 -0.00004 0.00000 -0.00004 2.07576 R4 2.07534 0.00000 -0.00011 -0.00003 -0.00014 2.07520 R5 1.83577 0.00004 0.00004 -0.00004 -0.00000 1.83577 R6 3.57486 -0.00009 -0.00023 0.00092 0.00068 3.57554 R7 2.06353 0.00001 0.00002 -0.00000 0.00002 2.06355 R8 2.06508 0.00000 -0.00002 0.00003 0.00001 2.06509 R9 2.06336 0.00001 -0.00000 -0.00001 -0.00001 2.06335 R10 2.72164 0.00000 0.00043 -0.00006 0.00037 2.72201 R11 1.82023 -0.00000 0.00001 -0.00005 -0.00004 1.82020 R12 2.85991 0.00000 0.00008 0.00003 0.00010 2.86001 R13 2.06936 -0.00000 -0.00008 0.00000 -0.00007 2.06929 R14 2.06913 0.00000 -0.00005 0.00001 -0.00004 2.06909 R15 2.06365 0.00000 -0.00001 -0.00003 -0.00004 2.06361 R16 2.06279 0.00001 0.00004 0.00003 0.00007 2.06286 R17 2.06174 0.00001 -0.00002 0.00002 0.00000 2.06174 A1 1.89493 0.00001 -0.00046 0.00016 -0.00030 1.89463 A2 1.92732 -0.00000 -0.00022 -0.00014 -0.00036 1.92696 A3 1.92808 0.00000 -0.00026 -0.00012 -0.00038 1.92770 A4 1.92036 -0.00001 0.00011 -0.00004 0.00007 1.92042 A5 1.92036 -0.00001 0.00023 0.00002 0.00026 1.92062 A6 1.87297 -0.00000 0.00060 0.00012 0.00073 1.87370 A7 1.89473 -0.00002 -0.00036 0.00017 -0.00018 1.89455 A8 1.92820 -0.00000 0.00000 -0.00011 -0.00010 1.92810 A9 1.93093 0.00000 -0.00005 0.00013 0.00008 1.93101 A10 1.92703 0.00000 0.00008 -0.00005 0.00004 1.92706 A11 1.89471 0.00000 -0.00008 -0.00003 -0.00010 1.89461 A12 1.88781 -0.00001 -0.00002 0.00003 0.00000 1.88781 A13 1.89407 -0.00000 0.00006 0.00003 0.00009 1.89416 A14 1.91019 -0.00003 0.00089 0.00149 0.00236 1.91255 A15 1.97427 0.00005 0.00256 0.00313 0.00568 1.97995 A16 1.90564 -0.00001 -0.00001 -0.00030 -0.00034 1.90530 A17 1.88576 -0.00001 0.00013 -0.00013 -0.00001 1.88575 A18 1.91526 0.00001 -0.00032 0.00004 -0.00028 1.91498 A19 1.90898 0.00000 -0.00043 -0.00000 -0.00043 1.90856 A20 1.92868 0.00000 0.00012 0.00006 0.00018 1.92886 A21 1.93272 0.00000 -0.00007 -0.00002 -0.00009 1.93262 A22 1.89245 -0.00000 0.00055 0.00006 0.00061 1.89306 A23 1.92047 -0.00002 0.00017 -0.00016 0.00000 1.92047 A24 1.92892 0.00001 -0.00015 0.00001 -0.00013 1.92879 A25 1.92828 0.00002 0.00008 0.00013 0.00022 1.92850 A26 1.89314 0.00000 -0.00009 -0.00001 -0.00010 1.89304 A27 1.89376 0.00000 0.00021 0.00014 0.00035 1.89411 A28 1.89847 -0.00001 -0.00023 -0.00012 -0.00035 1.89812 A29 3.00561 -0.00003 -0.00064 -0.00088 -0.00152 3.00409 A30 3.10147 0.00002 0.00209 0.00142 0.00350 3.10498 D1 -3.06376 -0.00003 -0.00386 -0.00317 -0.00703 -3.07079 D2 -0.95699 -0.00003 -0.00415 -0.00321 -0.00736 -0.96435 D3 1.11218 -0.00004 -0.00370 -0.00322 -0.00692 1.10526 D4 1.04994 -0.00001 -0.00025 -0.00005 -0.00031 1.04964 D5 -3.13461 -0.00001 -0.00038 -0.00007 -0.00045 -3.13506 D6 -1.03755 -0.00000 -0.00028 0.00001 -0.00027 -1.03781 D7 -1.06112 -0.00001 0.00023 0.00005 0.00028 -1.06084 D8 1.03751 -0.00001 0.00010 0.00003 0.00013 1.03764 D9 3.13458 -0.00000 0.00020 0.00011 0.00032 3.13489 D10 -3.12125 -0.00000 -0.00071 -0.00009 -0.00080 -3.12205 D11 -1.02261 0.00000 -0.00084 -0.00011 -0.00095 -1.02356 D12 1.07445 0.00001 -0.00074 -0.00002 -0.00077 1.07369 D13 1.94971 -0.00001 -0.00303 -0.00290 -0.00595 1.94375 D14 -2.21696 -0.00002 -0.00045 0.00002 -0.00040 -2.21737 D15 -0.97278 0.00003 0.00499 0.00565 0.01064 -0.96214 D16 1.13122 0.00003 0.00503 0.00566 0.01069 1.14191 D17 -3.07799 0.00004 0.00525 0.00576 0.01101 -3.06698 D18 3.14076 -0.00000 0.00124 0.00095 0.00218 -3.14024 D19 -1.03842 -0.00000 0.00128 0.00096 0.00223 -1.03619 D20 1.03555 0.00000 0.00150 0.00106 0.00255 1.03811 D21 -3.12311 -0.00000 0.00008 -0.00052 -0.00044 -3.12354 D22 -1.03273 -0.00001 -0.00002 -0.00062 -0.00064 -1.03337 D23 1.06934 -0.00001 -0.00034 -0.00067 -0.00102 1.06832 D24 1.06448 -0.00000 0.00032 -0.00051 -0.00019 1.06429 D25 -3.12832 -0.00001 0.00022 -0.00062 -0.00040 -3.12872 D26 -1.02625 -0.00001 -0.00010 -0.00067 -0.00077 -1.02703 D27 -1.03279 -0.00001 -0.00041 -0.00062 -0.00102 -1.03381 D28 1.05759 -0.00001 -0.00050 -0.00072 -0.00122 1.05636 D29 -3.12353 -0.00001 -0.00083 -0.00077 -0.00160 -3.12513 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.022699 0.001800 NO RMS Displacement 0.008008 0.001200 NO Predicted change in Energy=-7.825124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140566 -0.012003 0.085922 2 8 0 0.108489 -0.226319 1.491865 3 1 0 1.021119 -0.230613 1.824729 4 6 0 -1.284961 0.095272 -0.418306 5 1 0 -1.798450 0.930271 0.062871 6 1 0 -1.300208 0.254155 -1.499383 7 1 0 -1.838007 -0.819112 -0.194175 8 1 0 0.692929 0.907999 -0.148765 9 1 0 0.656249 -0.840980 -0.416870 10 8 0 2.750816 0.013342 2.551811 11 6 0 2.772731 1.209017 3.354746 12 6 0 2.295628 2.359739 2.495245 13 1 0 2.316890 3.288870 3.068625 14 1 0 2.939869 2.477617 1.621922 15 1 0 1.273479 2.185027 2.156090 16 1 0 2.118877 1.082423 4.223953 17 1 0 3.792439 1.388163 3.711034 18 1 0 3.051007 -0.730859 3.084555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422546 0.000000 3 H 1.961279 0.971447 0.000000 4 C 1.515876 2.386185 3.233483 0.000000 5 H 2.155967 2.648800 3.521614 1.091983 0.000000 6 H 2.158672 3.341086 4.083294 1.092796 1.773702 7 H 2.155140 2.642533 3.549212 1.091876 1.768609 8 H 1.098447 2.078440 2.301918 2.155278 2.500451 9 H 1.098149 2.078730 2.351690 2.155196 3.064805 10 O 3.590914 2.857064 1.892093 5.011568 5.266061 11 C 4.370857 3.553688 2.735257 5.651656 5.640020 12 C 4.009276 3.532428 2.963763 5.141713 4.972052 13 H 4.952643 4.440694 3.951337 5.943997 5.615476 14 H 4.048901 3.917256 3.325243 5.261871 5.222699 15 H 3.224287 2.759163 2.451286 4.188102 3.923356 16 H 4.715377 3.635762 2.947102 5.840475 5.716922 17 H 5.332736 4.593772 3.722740 6.671057 6.691546 18 H 4.240191 3.383730 2.440871 5.634993 5.950391 6 7 8 9 10 6 H 0.000000 7 H 1.773330 0.000000 8 H 2.494851 3.064410 0.000000 9 H 2.489756 2.504273 1.769789 0.000000 10 O 5.734193 5.412090 3.511185 3.732311 0.000000 11 C 6.408055 6.161741 4.085435 4.786133 1.440424 12 C 5.772399 5.867283 3.415697 4.627373 2.390811 13 H 6.569597 6.692126 4.319421 5.653501 3.344320 14 H 5.715294 6.082329 3.263092 4.514939 2.640660 15 H 4.869765 4.922391 2.698183 4.019678 2.656188 16 H 6.718091 6.228372 4.602652 5.232207 2.082868 17 H 7.373566 7.198933 4.973486 5.643080 2.078198 18 H 6.396547 5.887301 4.324436 4.243461 0.963206 11 12 13 14 15 11 C 0.000000 12 C 1.513450 0.000000 13 H 2.148359 1.092017 0.000000 14 H 2.154057 1.091620 1.771775 0.000000 15 H 2.153400 1.091028 1.771976 1.774204 0.000000 16 H 1.095021 2.156666 2.498480 3.064500 2.491283 17 H 1.094915 2.159293 2.490506 2.505628 3.065616 18 H 1.978272 3.235689 4.086246 3.527884 3.538933 16 17 18 16 H 0.000000 17 H 1.776899 0.000000 18 H 2.335612 2.330762 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.842561 -0.095181 -0.473568 2 8 0 -1.029413 -0.552862 0.600190 3 1 0 -0.158756 -0.797972 0.245809 4 6 0 -3.165478 0.381657 0.092467 5 1 0 -3.006237 1.198938 0.798953 6 1 0 -3.821195 0.735762 -0.706813 7 1 0 -3.669060 -0.430970 0.619946 8 1 0 -1.344672 0.724926 -1.008468 9 1 0 -2.012337 -0.903134 -1.197666 10 8 0 1.620408 -1.037364 -0.351921 11 6 0 2.468591 -0.037265 0.244075 12 6 0 1.886592 1.322553 -0.076398 13 1 0 2.516606 2.108136 0.346029 14 1 0 1.828988 1.469039 -1.156610 15 1 0 0.884542 1.418015 0.344463 16 1 0 2.514278 -0.189496 1.327499 17 1 0 3.480962 -0.131115 -0.162294 18 1 0 1.976052 -1.910908 -0.156461 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3008632 1.1727307 1.0670805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2153032984 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.1977971208 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.66D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000452 -0.000058 -0.000432 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222152249 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0042 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 -0.000140318 -0.000065966 0.000256970 2 8 -0.000028953 0.000070953 -0.000116213 3 1 0.000109141 -0.000023170 0.000022817 4 6 0.000089878 0.000006349 -0.000030163 5 1 -0.000008290 -0.000012196 0.000015558 6 1 0.000001315 0.000000654 -0.000000474 7 1 -0.000004134 -0.000002118 0.000003004 8 1 0.000024128 -0.000000324 -0.000072015 9 1 0.000037861 0.000039501 -0.000060024 10 8 -0.000097205 0.000017106 0.000027569 11 6 -0.000017981 -0.000067460 -0.000142324 12 6 0.000013313 -0.000037598 -0.000029720 13 1 -0.000012613 0.000006324 0.000016230 14 1 0.000007755 0.000011221 0.000015796 15 1 -0.000004439 0.000007938 0.000020320 16 1 0.000035028 0.000031517 0.000041129 17 1 -0.000012849 0.000024431 0.000039039 18 1 0.000008361 -0.000007164 -0.000007499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256970 RMS 0.000059345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115864 RMS 0.000025339 Search for a local minimum. Step number 23 out of a maximum of 86 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 DE= -1.60D-06 DEPred=-7.83D-07 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 3.7342D+00 7.4574D-02 Trust test= 2.04D+00 RLast= 2.49D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00168 0.00186 0.00222 0.00378 0.01198 Eigenvalues --- 0.01491 0.01807 0.02410 0.06043 0.07332 Eigenvalues --- 0.08009 0.08382 0.09398 0.09443 0.09469 Eigenvalues --- 0.09512 0.09801 0.10695 0.11361 0.12141 Eigenvalues --- 0.13112 0.13964 0.14364 0.15995 0.16005 Eigenvalues --- 0.16036 0.16090 0.16269 0.16650 0.17795 Eigenvalues --- 0.23862 0.25141 0.31512 0.34006 0.34063 Eigenvalues --- 0.34345 0.34452 0.34810 0.34820 0.34850 Eigenvalues --- 0.34860 0.34911 0.34989 0.40717 0.44459 Eigenvalues --- 0.53281 0.54960 1.87813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.14329003D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92974 -0.86000 -0.27532 0.20559 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00761043 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68822 -0.00012 0.00021 -0.00030 -0.00010 2.68813 R2 2.86459 -0.00007 0.00001 -0.00007 -0.00006 2.86453 R3 2.07576 0.00003 0.00002 0.00006 0.00008 2.07584 R4 2.07520 0.00002 -0.00011 0.00007 -0.00004 2.07516 R5 1.83577 0.00003 0.00008 -0.00001 0.00008 1.83584 R6 3.57554 -0.00008 -0.00111 -0.00053 -0.00164 3.57390 R7 2.06355 0.00000 0.00003 -0.00000 0.00002 2.06357 R8 2.06509 0.00000 0.00000 -0.00002 -0.00001 2.06507 R9 2.06335 0.00000 0.00000 0.00001 0.00001 2.06335 R10 2.72201 -0.00004 0.00034 -0.00019 0.00014 2.72215 R11 1.82020 0.00000 -0.00002 0.00001 -0.00001 1.82019 R12 2.86001 -0.00002 0.00006 -0.00006 0.00000 2.86001 R13 2.06929 0.00001 -0.00007 0.00005 -0.00002 2.06927 R14 2.06909 0.00000 -0.00004 0.00003 -0.00000 2.06908 R15 2.06361 0.00001 -0.00003 0.00004 0.00001 2.06362 R16 2.06286 -0.00001 0.00007 -0.00004 0.00002 2.06289 R17 2.06174 -0.00000 -0.00000 -0.00002 -0.00002 2.06172 A1 1.89463 0.00002 -0.00022 0.00014 -0.00008 1.89456 A2 1.92696 0.00002 -0.00024 0.00026 0.00002 1.92697 A3 1.92770 0.00003 -0.00025 0.00031 0.00005 1.92775 A4 1.92042 -0.00002 0.00001 -0.00010 -0.00009 1.92033 A5 1.92062 -0.00002 0.00021 -0.00010 0.00011 1.92072 A6 1.87370 -0.00004 0.00051 -0.00051 -0.00001 1.87369 A7 1.89455 -0.00001 -0.00017 -0.00002 -0.00018 1.89437 A8 1.92810 0.00000 -0.00007 0.00003 -0.00004 1.92806 A9 1.93101 0.00000 0.00008 -0.00005 0.00002 1.93103 A10 1.92706 0.00000 0.00005 0.00001 0.00007 1.92713 A11 1.89461 0.00001 -0.00007 0.00005 -0.00002 1.89459 A12 1.88781 -0.00001 -0.00007 -0.00005 -0.00012 1.88769 A13 1.89416 0.00000 0.00008 -0.00000 0.00008 1.89424 A14 1.91255 0.00001 0.00148 0.00043 0.00191 1.91446 A15 1.97995 0.00000 0.00404 -0.00000 0.00403 1.98398 A16 1.90530 0.00001 -0.00029 0.00034 0.00005 1.90534 A17 1.88575 0.00001 0.00005 0.00019 0.00024 1.88599 A18 1.91498 0.00002 -0.00023 0.00017 -0.00006 1.91492 A19 1.90856 0.00002 -0.00038 0.00022 -0.00017 1.90839 A20 1.92886 -0.00001 0.00014 -0.00009 0.00005 1.92891 A21 1.93262 -0.00001 -0.00009 -0.00004 -0.00013 1.93249 A22 1.89306 -0.00003 0.00051 -0.00044 0.00006 1.89313 A23 1.92047 -0.00001 -0.00004 -0.00004 -0.00008 1.92039 A24 1.92879 0.00001 -0.00007 0.00004 -0.00003 1.92876 A25 1.92850 -0.00000 0.00022 -0.00005 0.00018 1.92868 A26 1.89304 0.00000 -0.00008 -0.00001 -0.00009 1.89295 A27 1.89411 -0.00001 0.00026 -0.00014 0.00012 1.89423 A28 1.89812 0.00001 -0.00029 0.00019 -0.00010 1.89802 A29 3.00409 -0.00000 -0.00115 0.00110 -0.00006 3.00403 A30 3.10498 0.00001 0.00297 0.00008 0.00306 3.10803 D1 -3.07079 -0.00002 -0.00753 0.00006 -0.00747 -3.07827 D2 -0.96435 -0.00002 -0.00781 0.00019 -0.00762 -0.97198 D3 1.10526 -0.00003 -0.00749 -0.00010 -0.00759 1.09767 D4 1.04964 -0.00001 -0.00037 -0.00040 -0.00078 1.04886 D5 -3.13506 -0.00001 -0.00046 -0.00035 -0.00081 -3.13587 D6 -1.03781 -0.00000 -0.00027 -0.00038 -0.00065 -1.03846 D7 -1.06084 -0.00004 0.00006 -0.00075 -0.00069 -1.06153 D8 1.03764 -0.00003 -0.00003 -0.00069 -0.00072 1.03692 D9 3.13489 -0.00003 0.00015 -0.00072 -0.00057 3.13433 D10 -3.12205 0.00002 -0.00069 0.00000 -0.00069 -3.12274 D11 -1.02356 0.00003 -0.00078 0.00006 -0.00072 -1.02429 D12 1.07369 0.00003 -0.00060 0.00003 -0.00057 1.07312 D13 1.94375 -0.00002 -0.00569 -0.00099 -0.00668 1.93707 D14 -2.21737 0.00001 -0.00181 -0.00018 -0.00198 -2.21935 D15 -0.96214 0.00002 0.00819 0.00014 0.00833 -0.95380 D16 1.14191 0.00002 0.00825 0.00026 0.00851 1.15042 D17 -3.06698 0.00001 0.00850 -0.00005 0.00845 -3.05853 D18 -3.14024 -0.00000 0.00232 -0.00037 0.00195 -3.13829 D19 -1.03619 0.00000 0.00237 -0.00026 0.00212 -1.03407 D20 1.03811 -0.00001 0.00262 -0.00056 0.00206 1.04017 D21 -3.12354 -0.00001 -0.00015 0.00021 0.00006 -3.12349 D22 -1.03337 -0.00001 -0.00033 0.00020 -0.00013 -1.03349 D23 1.06832 0.00001 -0.00058 0.00043 -0.00015 1.06817 D24 1.06429 -0.00003 0.00003 -0.00007 -0.00005 1.06424 D25 -3.12872 -0.00003 -0.00015 -0.00008 -0.00023 -3.12895 D26 -1.02703 -0.00001 -0.00041 0.00015 -0.00026 -1.02728 D27 -1.03381 0.00001 -0.00064 0.00057 -0.00008 -1.03389 D28 1.05636 0.00001 -0.00082 0.00056 -0.00026 1.05611 D29 -3.12513 0.00003 -0.00108 0.00079 -0.00029 -3.12541 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.018212 0.001800 NO RMS Displacement 0.007613 0.001200 NO Predicted change in Energy=-5.490611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140906 -0.006450 0.088616 2 8 0 0.104548 -0.223188 1.494033 3 1 0 1.016354 -0.229976 1.829221 4 6 0 -1.283223 0.094108 -0.420823 5 1 0 -1.803148 0.925139 0.060343 6 1 0 -1.295240 0.255467 -1.501568 7 1 0 -1.832142 -0.823774 -0.200859 8 1 0 0.689192 0.916941 -0.142489 9 1 0 0.662973 -0.831786 -0.413531 10 8 0 2.746011 0.009602 2.555596 11 6 0 2.775500 1.208452 3.353677 12 6 0 2.293466 2.356646 2.493543 13 1 0 2.320405 3.287835 3.063346 14 1 0 2.931344 2.470456 1.615010 15 1 0 1.268610 2.182188 2.162555 16 1 0 2.128169 1.086003 4.228330 17 1 0 3.798164 1.387570 3.701397 18 1 0 3.047574 -0.733224 3.089473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422496 0.000000 3 H 1.961142 0.971487 0.000000 4 C 1.515845 2.386054 3.233540 0.000000 5 H 2.155923 2.648287 3.523182 1.091995 0.000000 6 H 2.158657 3.340978 4.083292 1.092790 1.773695 7 H 2.155164 2.642750 3.547921 1.091880 1.768547 8 H 1.098489 2.078438 2.304364 2.155214 2.500594 9 H 1.098128 2.078708 2.348827 2.155229 3.064815 10 O 3.587871 2.856297 1.891225 5.010083 5.268713 11 C 4.367802 3.555539 2.736354 5.653481 5.647153 12 C 4.000176 3.527879 2.960228 5.138610 4.975130 13 H 4.944850 4.438474 3.949507 5.943523 5.621748 14 H 4.031312 3.906550 3.317440 5.249211 5.217319 15 H 3.219173 2.754596 2.448118 4.188767 3.928762 16 H 4.720159 3.644915 2.953584 5.851160 5.731776 17 H 5.326444 4.594540 3.722897 6.669800 6.696701 18 H 4.240526 3.386291 2.442816 5.635819 5.954436 6 7 8 9 10 6 H 0.000000 7 H 1.773377 0.000000 8 H 2.494517 3.064412 0.000000 9 H 2.490088 2.504175 1.769802 0.000000 10 O 5.731730 5.408515 3.511898 3.723264 0.000000 11 C 6.407223 6.164011 4.081768 4.776735 1.440501 12 C 5.766686 5.864768 3.405159 4.612557 2.391080 13 H 6.565560 6.693579 4.308059 5.639773 3.344512 14 H 5.699407 6.069607 3.244912 4.490578 2.640994 15 H 4.869433 4.923027 2.692546 4.010868 2.656562 16 H 6.726162 6.240915 4.604704 5.231786 2.082884 17 H 7.368531 7.198470 4.966150 5.629173 2.078143 18 H 6.396499 5.886094 4.327885 4.238758 0.963201 11 12 13 14 15 11 C 0.000000 12 C 1.513452 0.000000 13 H 2.148310 1.092023 0.000000 14 H 2.154044 1.091633 1.771732 0.000000 15 H 2.153521 1.091017 1.772047 1.774145 0.000000 16 H 1.095011 2.156698 2.498441 3.064514 2.491564 17 H 1.094912 2.159198 2.490359 2.505400 3.065631 18 H 1.978367 3.235910 4.086365 3.528614 3.538859 16 17 18 16 H 0.000000 17 H 1.776931 0.000000 18 H 2.334928 2.331438 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.838787 -0.090673 -0.472724 2 8 0 -1.029067 -0.552620 0.601730 3 1 0 -0.158018 -0.798322 0.248613 4 6 0 -3.166177 0.377133 0.090285 5 1 0 -3.013344 1.189580 0.803746 6 1 0 -3.819183 0.735013 -0.709524 7 1 0 -3.669456 -0.441194 0.609182 8 1 0 -1.341576 0.735147 -0.999488 9 1 0 -2.001893 -0.894166 -1.203258 10 8 0 1.619618 -1.037977 -0.350809 11 6 0 2.470161 -0.036594 0.239828 12 6 0 1.882103 1.322373 -0.073117 13 1 0 2.513798 2.108673 0.345459 14 1 0 1.815143 1.470776 -1.152541 15 1 0 0.883345 1.414657 0.356165 16 1 0 2.525498 -0.190767 1.322518 17 1 0 3.479229 -0.127062 -0.175422 18 1 0 1.978249 -1.910983 -0.158450 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3088761 1.1736907 1.0679128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2681807011 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2506630310 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.65D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000982 -0.000014 -0.000295 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222153217 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0042 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 -0.000145815 -0.000056453 0.000253135 2 8 0.000005107 0.000041906 -0.000101319 3 1 0.000066123 -0.000019493 0.000021459 4 6 0.000064323 0.000010182 -0.000030190 5 1 -0.000000111 -0.000009604 0.000009501 6 1 -0.000001340 0.000001930 -0.000003441 7 1 0.000003481 -0.000003026 -0.000002039 8 1 0.000027080 -0.000010997 -0.000075075 9 1 0.000034175 0.000036363 -0.000062820 10 8 -0.000076974 0.000080516 0.000042337 11 6 0.000000064 -0.000107910 -0.000152194 12 6 0.000021311 -0.000037711 -0.000045527 13 1 -0.000012476 0.000001534 0.000016314 14 1 0.000005809 0.000009898 0.000019101 15 1 -0.000005212 0.000009529 0.000026124 16 1 0.000033262 0.000035413 0.000042971 17 1 -0.000015834 0.000024095 0.000055193 18 1 -0.000002973 -0.000006171 -0.000013529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253135 RMS 0.000058860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092526 RMS 0.000024633 Search for a local minimum. Step number 24 out of a maximum of 86 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 DE= -9.68D-07 DEPred=-5.49D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 2.20D-02 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00140 0.00185 0.00221 0.00367 0.01145 Eigenvalues --- 0.01482 0.01692 0.02359 0.06039 0.07316 Eigenvalues --- 0.07886 0.08374 0.09128 0.09405 0.09447 Eigenvalues --- 0.09488 0.09512 0.10177 0.11372 0.11551 Eigenvalues --- 0.13110 0.13930 0.14409 0.16001 0.16005 Eigenvalues --- 0.16040 0.16135 0.16301 0.16727 0.18671 Eigenvalues --- 0.23849 0.25076 0.31528 0.33657 0.34029 Eigenvalues --- 0.34320 0.34452 0.34810 0.34820 0.34847 Eigenvalues --- 0.34858 0.34936 0.34983 0.40361 0.42394 Eigenvalues --- 0.53231 0.54967 1.87737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.19135577D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00621 -1.38044 0.37423 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00491837 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68813 -0.00009 -0.00024 -0.00015 -0.00038 2.68775 R2 2.86453 -0.00005 -0.00008 -0.00004 -0.00012 2.86441 R3 2.07584 0.00002 0.00009 0.00005 0.00015 2.07599 R4 2.07516 0.00002 0.00001 0.00005 0.00006 2.07522 R5 1.83584 0.00002 0.00008 0.00001 0.00009 1.83594 R6 3.57390 -0.00005 -0.00191 -0.00057 -0.00247 3.57142 R7 2.06357 -0.00000 0.00002 -0.00000 0.00002 2.06359 R8 2.06507 0.00000 -0.00001 0.00001 -0.00000 2.06507 R9 2.06335 -0.00000 0.00001 0.00000 0.00002 2.06337 R10 2.72215 -0.00008 0.00001 -0.00023 -0.00023 2.72193 R11 1.82019 -0.00000 0.00000 -0.00002 -0.00002 1.82017 R12 2.86001 -0.00003 -0.00003 -0.00003 -0.00007 2.85994 R13 2.06927 0.00001 0.00001 0.00003 0.00004 2.06931 R14 2.06908 0.00001 0.00001 0.00003 0.00004 2.06913 R15 2.06362 0.00001 0.00003 -0.00000 0.00003 2.06365 R16 2.06289 -0.00001 -0.00000 -0.00001 -0.00001 2.06287 R17 2.06172 -0.00000 -0.00002 0.00002 -0.00001 2.06172 A1 1.89456 0.00004 0.00004 0.00023 0.00026 1.89482 A2 1.92697 0.00002 0.00015 0.00011 0.00026 1.92724 A3 1.92775 0.00002 0.00020 0.00013 0.00033 1.92807 A4 1.92033 -0.00002 -0.00012 -0.00010 -0.00022 1.92011 A5 1.92072 -0.00002 0.00001 -0.00009 -0.00008 1.92064 A6 1.87369 -0.00004 -0.00028 -0.00028 -0.00056 1.87314 A7 1.89437 0.00002 -0.00012 0.00023 0.00011 1.89448 A8 1.92806 -0.00000 0.00000 -0.00002 -0.00002 1.92805 A9 1.93103 0.00000 -0.00000 0.00003 0.00002 1.93106 A10 1.92713 -0.00000 0.00006 -0.00002 0.00004 1.92717 A11 1.89459 0.00000 0.00002 0.00002 0.00004 1.89463 A12 1.88769 0.00000 -0.00012 0.00000 -0.00012 1.88758 A13 1.89424 0.00000 0.00004 -0.00001 0.00003 1.89427 A14 1.91446 0.00006 0.00104 0.00031 0.00135 1.91581 A15 1.98398 -0.00002 0.00193 -0.00034 0.00160 1.98557 A16 1.90534 -0.00000 0.00017 -0.00005 0.00012 1.90546 A17 1.88599 -0.00000 0.00024 -0.00009 0.00016 1.88615 A18 1.91492 0.00002 0.00005 0.00016 0.00020 1.91512 A19 1.90839 0.00002 -0.00001 0.00019 0.00018 1.90857 A20 1.92891 -0.00001 -0.00002 -0.00004 -0.00005 1.92886 A21 1.93249 -0.00000 -0.00010 0.00003 -0.00007 1.93242 A22 1.89313 -0.00003 -0.00017 -0.00024 -0.00040 1.89272 A23 1.92039 -0.00002 -0.00008 -0.00015 -0.00023 1.92017 A24 1.92876 0.00001 0.00001 0.00009 0.00010 1.92886 A25 1.92868 -0.00000 0.00010 0.00004 0.00014 1.92882 A26 1.89295 0.00000 -0.00005 0.00003 -0.00002 1.89293 A27 1.89423 -0.00001 -0.00001 -0.00007 -0.00009 1.89414 A28 1.89802 0.00002 0.00003 0.00006 0.00009 1.89811 A29 3.00403 0.00001 0.00051 0.00028 0.00080 3.00483 A30 3.10803 -0.00001 0.00176 -0.00048 0.00128 3.10931 D1 -3.07827 -0.00001 -0.00489 -0.00070 -0.00558 -3.08385 D2 -0.97198 -0.00000 -0.00492 -0.00061 -0.00553 -0.97750 D3 1.09767 -0.00002 -0.00504 -0.00080 -0.00585 1.09183 D4 1.04886 -0.00001 -0.00067 0.00013 -0.00053 1.04833 D5 -3.13587 -0.00000 -0.00064 0.00016 -0.00048 -3.13635 D6 -1.03846 -0.00000 -0.00055 0.00015 -0.00040 -1.03887 D7 -1.06153 -0.00004 -0.00080 -0.00009 -0.00089 -1.06242 D8 1.03692 -0.00004 -0.00078 -0.00006 -0.00084 1.03609 D9 3.13433 -0.00004 -0.00069 -0.00007 -0.00076 3.13357 D10 -3.12274 0.00003 -0.00040 0.00038 -0.00002 -3.12276 D11 -1.02429 0.00003 -0.00037 0.00040 0.00003 -1.02426 D12 1.07312 0.00003 -0.00028 0.00039 0.00011 1.07323 D13 1.93707 -0.00001 -0.00450 0.00074 -0.00376 1.93331 D14 -2.21935 0.00002 -0.00184 0.00059 -0.00126 -2.22061 D15 -0.95380 0.00001 0.00440 -0.00026 0.00415 -0.94966 D16 1.15042 0.00001 0.00456 -0.00027 0.00429 1.15471 D17 -3.05853 -0.00000 0.00438 -0.00035 0.00403 -3.05450 D18 -3.13829 -0.00000 0.00114 -0.00001 0.00113 -3.13716 D19 -1.03407 0.00000 0.00130 -0.00002 0.00128 -1.03279 D20 1.04017 -0.00001 0.00112 -0.00010 0.00102 1.04118 D21 -3.12349 -0.00001 0.00022 -0.00029 -0.00007 -3.12356 D22 -1.03349 -0.00001 0.00011 -0.00029 -0.00018 -1.03367 D23 1.06817 0.00001 0.00023 -0.00013 0.00009 1.06827 D24 1.06424 -0.00003 0.00002 -0.00041 -0.00038 1.06386 D25 -3.12895 -0.00003 -0.00008 -0.00041 -0.00049 -3.12944 D26 -1.02728 -0.00001 0.00003 -0.00025 -0.00022 -1.02750 D27 -1.03389 0.00002 0.00031 -0.00010 0.00021 -1.03368 D28 1.05611 0.00001 0.00020 -0.00010 0.00010 1.05621 D29 -3.12541 0.00004 0.00031 0.00006 0.00037 -3.12504 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013749 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-2.896946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140504 -0.002381 0.090174 2 8 0 0.102259 -0.220546 1.495116 3 1 0 1.013657 -0.228423 1.831529 4 6 0 -1.282827 0.091961 -0.422484 5 1 0 -1.807922 0.919779 0.058623 6 1 0 -1.293095 0.254738 -1.503033 7 1 0 -1.827863 -0.828834 -0.205011 8 1 0 0.684937 0.923795 -0.139252 9 1 0 0.667706 -0.824510 -0.411936 10 8 0 2.742494 0.007605 2.557610 11 6 0 2.777047 1.207836 3.353192 12 6 0 2.293869 2.355340 2.492839 13 1 0 2.324637 3.287366 3.061103 14 1 0 2.928698 2.466636 1.611786 15 1 0 1.267441 2.182322 2.166006 16 1 0 2.132918 1.088356 4.230642 17 1 0 3.801247 1.385930 3.696961 18 1 0 3.043754 -0.734962 3.092004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422294 0.000000 3 H 1.961073 0.971535 0.000000 4 C 1.515781 2.386066 3.233737 0.000000 5 H 2.155862 2.648140 3.524609 1.092004 0.000000 6 H 2.158617 3.340929 4.083363 1.092790 1.773724 7 H 2.155140 2.643070 3.547143 1.091889 1.768487 8 H 1.098566 2.078507 2.306435 2.155056 2.500704 9 H 1.098159 2.078786 2.346943 2.155136 3.064753 10 O 3.585901 2.855133 1.889915 5.009120 5.270985 11 C 4.366150 3.556292 2.736392 5.655394 5.653238 12 C 3.996077 3.526159 2.958396 5.139528 4.981058 13 H 4.941588 4.438100 3.948581 5.946410 5.630133 14 H 4.023105 3.901707 3.313459 5.245405 5.219258 15 H 3.217451 2.753455 2.447033 4.192106 3.936106 16 H 4.722594 3.649644 2.956754 5.857618 5.741461 17 H 5.323285 4.594714 3.722450 6.670232 6.702058 18 H 4.239872 3.386305 2.442678 5.635133 5.956369 6 7 8 9 10 6 H 0.000000 7 H 1.773405 0.000000 8 H 2.494023 3.064343 0.000000 9 H 2.489983 2.504138 1.769527 0.000000 10 O 5.730260 5.405541 3.513689 3.716902 0.000000 11 C 6.407603 6.165552 4.081025 4.770319 1.440382 12 C 5.765920 5.865666 3.400866 4.603648 2.391092 13 H 6.566290 6.697303 4.303180 5.631603 3.344390 14 H 5.693692 6.065126 3.237430 4.476514 2.641229 15 H 4.871732 4.926427 2.690244 4.005809 2.656789 16 H 6.731086 6.248074 4.606485 5.230625 2.082940 17 H 7.366944 7.198434 4.964020 5.620335 2.078187 18 H 6.395478 5.883177 4.330878 4.234527 0.963193 11 12 13 14 15 11 C 0.000000 12 C 1.513418 0.000000 13 H 2.148124 1.092036 0.000000 14 H 2.154082 1.091626 1.771724 0.000000 15 H 2.153589 1.091014 1.772001 1.774196 0.000000 16 H 1.095033 2.156644 2.498044 3.064527 2.491693 17 H 1.094934 2.159133 2.490011 2.505439 3.065655 18 H 1.978337 3.235937 4.086222 3.529095 3.538828 16 17 18 16 H 0.000000 17 H 1.776707 0.000000 18 H 2.334653 2.331942 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.836765 -0.086561 -0.472002 2 8 0 -1.028862 -0.551979 0.602055 3 1 0 -0.157544 -0.797603 0.249415 4 6 0 -3.167442 0.373692 0.089298 5 1 0 -3.019524 1.182204 0.808255 6 1 0 -3.818858 0.734443 -0.710518 7 1 0 -3.669936 -0.449295 0.601561 8 1 0 -1.340873 0.743961 -0.992743 9 1 0 -1.995001 -0.886072 -1.208003 10 8 0 1.618424 -1.038182 -0.350453 11 6 0 2.471054 -0.037222 0.237596 12 6 0 1.881304 1.321941 -0.071114 13 1 0 2.514731 2.107728 0.345843 14 1 0 1.809749 1.471830 -1.150031 15 1 0 0.884423 1.413609 0.362633 16 1 0 2.531396 -0.192534 1.319877 17 1 0 3.478459 -0.126738 -0.181932 18 1 0 1.977580 -1.911346 -0.159845 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3171215 1.1738505 1.0681385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2976047560 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2800821472 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.64D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000840 -0.000000 -0.000066 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(RB3LYP) = -310.222153743 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0042 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 -0.000053783 -0.000022929 0.000106753 2 8 0.000003335 0.000011748 -0.000039440 3 1 0.000026443 -0.000012153 0.000002162 4 6 0.000013569 0.000001397 -0.000003454 5 1 0.000001445 -0.000004409 0.000001660 6 1 0.000000401 0.000006019 0.000000536 7 1 0.000005813 -0.000003076 -0.000007274 8 1 0.000012347 -0.000011222 -0.000037327 9 1 0.000013847 0.000013937 -0.000025871 10 8 -0.000046751 0.000060743 0.000030797 11 6 0.000014976 -0.000063396 -0.000073114 12 6 0.000011225 -0.000001363 -0.000024764 13 1 -0.000008791 0.000004080 0.000004181 14 1 0.000002905 0.000004458 0.000013716 15 1 0.000001193 0.000001209 0.000016296 16 1 0.000014307 0.000017330 0.000020441 17 1 -0.000007944 0.000009463 0.000026879 18 1 -0.000004536 -0.000011835 -0.000012178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106753 RMS 0.000027322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074718 RMS 0.000014346 Search for a local minimum. Step number 25 out of a maximum of 86 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 25 DE= -5.26D-07 DEPred=-2.90D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.36D-02 DXMaxT set to 2.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00135 0.00185 0.00218 0.00374 0.01131 Eigenvalues --- 0.01452 0.01708 0.02404 0.05859 0.06055 Eigenvalues --- 0.07358 0.08259 0.08398 0.09400 0.09446 Eigenvalues --- 0.09489 0.09516 0.09996 0.11278 0.11475 Eigenvalues --- 0.13112 0.13924 0.14428 0.15998 0.16007 Eigenvalues --- 0.16040 0.16200 0.16265 0.16736 0.18413 Eigenvalues --- 0.23713 0.25022 0.31541 0.33377 0.34036 Eigenvalues --- 0.34304 0.34451 0.34810 0.34820 0.34845 Eigenvalues --- 0.34859 0.34937 0.34965 0.38904 0.42319 Eigenvalues --- 0.53254 0.54967 1.87696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.21685511D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28103 -0.06487 -0.38359 0.16743 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00225194 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68775 -0.00004 -0.00019 -0.00007 -0.00026 2.68748 R2 2.86441 -0.00002 -0.00006 -0.00001 -0.00006 2.86435 R3 2.07599 0.00000 0.00006 0.00001 0.00008 2.07607 R4 2.07522 0.00001 0.00003 0.00002 0.00005 2.07527 R5 1.83594 0.00000 0.00004 -0.00000 0.00004 1.83598 R6 3.57142 -0.00002 -0.00116 -0.00027 -0.00144 3.56999 R7 2.06359 -0.00000 0.00001 -0.00001 0.00000 2.06359 R8 2.06507 0.00000 -0.00000 0.00000 -0.00000 2.06507 R9 2.06337 -0.00000 0.00001 -0.00000 0.00000 2.06338 R10 2.72193 -0.00003 -0.00009 -0.00010 -0.00019 2.72174 R11 1.82017 0.00000 -0.00000 -0.00000 -0.00000 1.82017 R12 2.85994 -0.00000 -0.00003 0.00000 -0.00003 2.85991 R13 2.06931 0.00001 0.00002 0.00002 0.00004 2.06935 R14 2.06913 0.00000 0.00002 0.00001 0.00003 2.06915 R15 2.06365 0.00001 0.00002 0.00001 0.00002 2.06367 R16 2.06287 -0.00001 -0.00001 -0.00002 -0.00003 2.06285 R17 2.06172 -0.00001 -0.00001 -0.00000 -0.00001 2.06171 A1 1.89482 0.00001 0.00011 0.00006 0.00017 1.89499 A2 1.92724 0.00001 0.00014 0.00007 0.00020 1.92744 A3 1.92807 0.00001 0.00017 0.00008 0.00025 1.92832 A4 1.92011 -0.00001 -0.00009 -0.00004 -0.00013 1.91998 A5 1.92064 -0.00001 -0.00004 -0.00004 -0.00008 1.92056 A6 1.87314 -0.00002 -0.00028 -0.00014 -0.00042 1.87272 A7 1.89448 0.00002 0.00002 0.00004 0.00006 1.89454 A8 1.92805 -0.00000 0.00000 -0.00001 -0.00000 1.92805 A9 1.93106 -0.00000 -0.00000 -0.00001 -0.00001 1.93105 A10 1.92717 -0.00000 0.00002 0.00000 0.00002 1.92719 A11 1.89463 -0.00000 0.00002 -0.00001 0.00002 1.89464 A12 1.88758 0.00000 -0.00006 0.00003 -0.00003 1.88755 A13 1.89427 0.00000 0.00001 -0.00000 0.00001 1.89428 A14 1.91581 0.00007 0.00040 0.00053 0.00093 1.91674 A15 1.98557 -0.00003 0.00037 -0.00006 0.00031 1.98589 A16 1.90546 -0.00001 0.00010 0.00008 0.00018 1.90565 A17 1.88615 0.00001 0.00010 -0.00000 0.00010 1.88624 A18 1.91512 0.00001 0.00009 0.00006 0.00015 1.91527 A19 1.90857 0.00001 0.00009 0.00009 0.00018 1.90875 A20 1.92886 -0.00001 -0.00003 -0.00002 -0.00006 1.92880 A21 1.93242 -0.00000 -0.00003 0.00001 -0.00003 1.93239 A22 1.89272 -0.00001 -0.00020 -0.00013 -0.00033 1.89239 A23 1.92017 0.00000 -0.00008 0.00000 -0.00008 1.92009 A24 1.92886 0.00000 0.00004 0.00001 0.00005 1.92891 A25 1.92882 -0.00001 0.00004 -0.00003 0.00001 1.92882 A26 1.89293 -0.00000 -0.00001 -0.00000 -0.00001 1.89292 A27 1.89414 -0.00000 -0.00006 -0.00003 -0.00009 1.89405 A28 1.89811 0.00001 0.00006 0.00005 0.00012 1.89823 A29 3.00483 0.00002 0.00047 0.00056 0.00103 3.00585 A30 3.10931 -0.00001 0.00043 -0.00013 0.00030 3.10962 D1 -3.08385 -0.00000 -0.00201 0.00002 -0.00198 -3.08583 D2 -0.97750 0.00000 -0.00197 0.00006 -0.00191 -0.97942 D3 1.09183 -0.00001 -0.00212 -0.00002 -0.00214 1.08968 D4 1.04833 -0.00000 -0.00027 -0.00014 -0.00041 1.04792 D5 -3.13635 -0.00000 -0.00023 -0.00016 -0.00040 -3.13675 D6 -1.03887 -0.00001 -0.00021 -0.00017 -0.00038 -1.03925 D7 -1.06242 -0.00002 -0.00045 -0.00024 -0.00068 -1.06310 D8 1.03609 -0.00002 -0.00041 -0.00026 -0.00067 1.03541 D9 3.13357 -0.00002 -0.00039 -0.00027 -0.00066 3.13292 D10 -3.12276 0.00001 -0.00002 -0.00003 -0.00005 -3.12281 D11 -1.02426 0.00001 0.00001 -0.00005 -0.00004 -1.02429 D12 1.07323 0.00001 0.00004 -0.00006 -0.00002 1.07321 D13 1.93331 -0.00000 -0.00150 0.00045 -0.00105 1.93227 D14 -2.22061 0.00002 -0.00071 0.00091 0.00020 -2.22041 D15 -0.94966 -0.00000 0.00118 0.00011 0.00129 -0.94836 D16 1.15471 0.00000 0.00125 0.00012 0.00137 1.15608 D17 -3.05450 -0.00001 0.00111 0.00005 0.00117 -3.05333 D18 -3.13716 -0.00000 0.00037 -0.00023 0.00014 -3.13703 D19 -1.03279 0.00000 0.00044 -0.00023 0.00022 -1.03258 D20 1.04118 -0.00001 0.00030 -0.00029 0.00001 1.04119 D21 -3.12356 -0.00001 0.00007 -0.00000 0.00006 -3.12350 D22 -1.03367 -0.00000 0.00003 0.00000 0.00003 -1.03364 D23 1.06827 0.00000 0.00016 0.00005 0.00022 1.06848 D24 1.06386 -0.00002 -0.00008 -0.00006 -0.00015 1.06371 D25 -3.12944 -0.00002 -0.00012 -0.00006 -0.00018 -3.12962 D26 -1.02750 -0.00001 0.00001 -0.00001 0.00001 -1.02749 D27 -1.03368 0.00001 0.00021 0.00011 0.00032 -1.03336 D28 1.05621 0.00001 0.00018 0.00012 0.00029 1.05650 D29 -3.12504 0.00002 0.00031 0.00017 0.00048 -3.12456 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005847 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-1.106927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139964 -0.000950 0.090508 2 8 0 0.101172 -0.219377 1.495252 3 1 0 1.012426 -0.227118 1.832116 4 6 0 -1.283075 0.090380 -0.423405 5 1 0 -1.810519 0.916736 0.057648 6 1 0 -1.292707 0.253687 -1.503879 7 1 0 -1.826218 -0.831764 -0.206903 8 1 0 0.682584 0.926412 -0.138620 9 1 0 0.669447 -0.821670 -0.411567 10 8 0 2.740668 0.007194 2.558191 11 6 0 2.777768 1.207602 3.353211 12 6 0 2.294924 2.355459 2.493175 13 1 0 2.327732 3.287590 3.061177 14 1 0 2.928664 2.465705 1.611224 15 1 0 1.267771 2.183775 2.167936 16 1 0 2.134733 1.089386 4.231658 17 1 0 3.802571 1.384633 3.695774 18 1 0 3.041557 -0.735673 3.092375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422154 0.000000 3 H 1.961005 0.971556 0.000000 4 C 1.515746 2.386071 3.233807 0.000000 5 H 2.155832 2.648022 3.525076 1.092004 0.000000 6 H 2.158577 3.340879 4.083341 1.092788 1.773733 7 H 2.155127 2.643327 3.546984 1.091891 1.768470 8 H 1.098607 2.078560 2.307213 2.154963 2.500835 9 H 1.098186 2.078859 2.346325 2.155068 3.064710 10 O 3.585135 2.854491 1.889156 5.008727 5.271934 11 C 4.366216 3.557028 2.736528 5.656984 5.656653 12 C 3.996164 3.526781 2.958295 5.141897 4.985618 13 H 4.942237 4.439427 3.948898 5.949991 5.636245 14 H 4.021668 3.901003 3.312410 5.246011 5.222333 15 H 3.218801 2.754741 2.447526 4.195732 3.941392 16 H 4.724093 3.651869 2.958134 5.860805 5.746058 17 H 5.322826 4.595160 3.722347 6.671320 6.705346 18 H 4.239136 3.385739 2.442182 5.634316 5.956733 6 7 8 9 10 6 H 0.000000 7 H 1.773411 0.000000 8 H 2.493645 3.064300 0.000000 9 H 2.489896 2.504063 1.769312 0.000000 10 O 5.729685 5.404262 3.514750 3.714356 0.000000 11 C 6.408592 6.166856 4.081881 4.768283 1.440282 12 C 5.767580 5.867932 3.401200 4.601506 2.391080 13 H 6.569009 6.701099 4.303531 5.629910 3.344325 14 H 5.693581 6.065294 3.236704 4.472425 2.641281 15 H 4.874783 4.930122 2.691395 4.005562 2.656921 16 H 6.733655 6.251461 4.608104 5.230558 2.082975 17 H 7.367311 7.199066 4.964560 5.617338 2.078237 18 H 6.394547 5.881301 4.332045 4.232248 0.963192 11 12 13 14 15 11 C 0.000000 12 C 1.513399 0.000000 13 H 2.148061 1.092049 0.000000 14 H 2.154092 1.091612 1.771717 0.000000 15 H 2.153574 1.091009 1.771950 1.774254 0.000000 16 H 1.095051 2.156601 2.497874 3.064515 2.491637 17 H 1.094947 2.159108 2.489801 2.505549 3.065636 18 H 1.978367 3.235985 4.086217 3.529217 3.538938 16 17 18 16 H 0.000000 17 H 1.776521 0.000000 18 H 2.334766 2.332151 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.836433 -0.084582 -0.471675 2 8 0 -1.029122 -0.551415 0.602028 3 1 0 -0.157612 -0.796616 0.249511 4 6 0 -3.168456 0.372387 0.089021 5 1 0 -3.022587 1.179104 0.810411 6 1 0 -3.819219 0.734487 -0.710715 7 1 0 -3.670601 -0.452641 0.598341 8 1 0 -1.341302 0.747944 -0.990022 9 1 0 -1.992694 -0.882312 -1.210068 10 8 0 1.617429 -1.038158 -0.350319 11 6 0 2.471676 -0.038153 0.236762 12 6 0 1.882549 1.321627 -0.070331 13 1 0 2.517379 2.106643 0.345976 14 1 0 1.809334 1.472139 -1.149035 15 1 0 0.886534 1.413983 0.365243 16 1 0 2.533802 -0.193907 1.318898 17 1 0 3.478446 -0.128162 -0.184216 18 1 0 1.976048 -1.911746 -0.160653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3216214 1.1734741 1.0678893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2963419405 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2788204027 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.64D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000380 -0.000004 0.000075 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(RB3LYP) = -310.222153899 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0042 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 0.000000336 0.000001927 0.000000887 2 8 0.000004316 0.000000069 0.000001440 3 1 0.000009605 -0.000012830 -0.000002082 4 6 -0.000010372 -0.000004606 0.000007044 5 1 0.000000969 -0.000001111 -0.000000488 6 1 -0.000000018 0.000006911 0.000000987 7 1 0.000004190 -0.000002989 -0.000007904 8 1 0.000000664 -0.000005327 -0.000007374 9 1 0.000000132 -0.000003837 0.000002091 10 8 -0.000029768 0.000039721 0.000009751 11 6 0.000025553 -0.000026017 -0.000000731 12 6 0.000002086 0.000012967 -0.000005453 13 1 -0.000005708 -0.000000229 -0.000001056 14 1 0.000000447 0.000001969 0.000003744 15 1 0.000001787 -0.000002715 -0.000000485 16 1 0.000000907 0.000003244 0.000003530 17 1 0.000000897 -0.000001790 0.000001390 18 1 -0.000006023 -0.000005356 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039721 RMS 0.000009607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066538 RMS 0.000009387 Search for a local minimum. Step number 26 out of a maximum of 86 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 25 26 DE= -1.56D-07 DEPred=-1.11D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.05D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00187 0.00221 0.00378 0.01113 Eigenvalues --- 0.01369 0.01623 0.02236 0.05035 0.06211 Eigenvalues --- 0.07355 0.08247 0.08391 0.09404 0.09445 Eigenvalues --- 0.09497 0.09524 0.09959 0.11121 0.11515 Eigenvalues --- 0.13114 0.13914 0.14440 0.15782 0.16008 Eigenvalues --- 0.16018 0.16049 0.16215 0.16548 0.17636 Eigenvalues --- 0.23973 0.24998 0.31484 0.33695 0.34039 Eigenvalues --- 0.34305 0.34451 0.34810 0.34822 0.34850 Eigenvalues --- 0.34860 0.34928 0.34977 0.39454 0.42902 Eigenvalues --- 0.53245 0.54969 1.87678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.23724872D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64286 -0.82196 0.17910 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116279 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68748 0.00000 -0.00010 0.00001 -0.00009 2.68739 R2 2.86435 0.00001 -0.00002 0.00001 -0.00001 2.86433 R3 2.07607 -0.00000 0.00002 -0.00000 0.00002 2.07609 R4 2.07527 0.00000 0.00002 0.00001 0.00003 2.07530 R5 1.83598 0.00000 0.00001 0.00001 0.00001 1.83599 R6 3.56999 -0.00000 -0.00048 -0.00028 -0.00076 3.56922 R7 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R8 2.06507 0.00000 -0.00000 0.00000 0.00000 2.06507 R9 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R10 2.72174 -0.00001 -0.00008 -0.00004 -0.00012 2.72162 R11 1.82017 -0.00000 0.00000 -0.00000 -0.00000 1.82017 R12 2.85991 0.00001 -0.00001 0.00001 0.00000 2.85991 R13 2.06935 0.00000 0.00002 0.00000 0.00002 2.06937 R14 2.06915 0.00000 0.00001 0.00000 0.00001 2.06916 R15 2.06367 -0.00000 0.00001 -0.00001 0.00000 2.06368 R16 2.06285 -0.00000 -0.00001 -0.00000 -0.00002 2.06283 R17 2.06171 -0.00000 -0.00001 0.00001 0.00000 2.06171 A1 1.89499 -0.00000 0.00006 0.00001 0.00008 1.89507 A2 1.92744 0.00000 0.00008 -0.00000 0.00008 1.92752 A3 1.92832 -0.00000 0.00010 -0.00001 0.00009 1.92841 A4 1.91998 -0.00000 -0.00004 -0.00001 -0.00005 1.91993 A5 1.92056 0.00000 -0.00004 -0.00001 -0.00004 1.92052 A6 1.87272 -0.00000 -0.00017 0.00001 -0.00016 1.87256 A7 1.89454 0.00002 0.00002 0.00006 0.00008 1.89462 A8 1.92805 -0.00000 0.00000 -0.00000 -0.00000 1.92805 A9 1.93105 -0.00000 -0.00001 -0.00001 -0.00002 1.93103 A10 1.92719 0.00000 0.00001 -0.00000 0.00001 1.92719 A11 1.89464 -0.00000 0.00000 -0.00001 -0.00001 1.89463 A12 1.88755 0.00000 0.00000 0.00003 0.00003 1.88758 A13 1.89428 -0.00000 -0.00000 -0.00000 -0.00000 1.89428 A14 1.91674 0.00007 0.00036 0.00044 0.00080 1.91754 A15 1.98589 -0.00003 -0.00008 -0.00005 -0.00013 1.98576 A16 1.90565 -0.00001 0.00009 -0.00001 0.00008 1.90573 A17 1.88624 0.00000 0.00003 -0.00006 -0.00003 1.88621 A18 1.91527 -0.00000 0.00006 0.00001 0.00007 1.91534 A19 1.90875 -0.00000 0.00008 0.00002 0.00010 1.90885 A20 1.92880 -0.00000 -0.00003 0.00000 -0.00002 1.92877 A21 1.93239 -0.00000 -0.00000 0.00003 0.00002 1.93242 A22 1.89239 -0.00000 -0.00014 0.00000 -0.00014 1.89226 A23 1.92009 0.00000 -0.00001 0.00000 -0.00001 1.92008 A24 1.92891 -0.00000 0.00001 0.00000 0.00002 1.92893 A25 1.92882 -0.00000 -0.00002 -0.00001 -0.00003 1.92879 A26 1.89292 -0.00000 -0.00000 0.00001 0.00001 1.89293 A27 1.89405 -0.00000 -0.00004 0.00001 -0.00004 1.89402 A28 1.89823 0.00000 0.00006 -0.00001 0.00005 1.89828 A29 3.00585 0.00001 0.00052 0.00016 0.00068 3.00653 A30 3.10962 -0.00001 -0.00003 -0.00017 -0.00021 3.10941 D1 -3.08583 0.00000 -0.00028 0.00007 -0.00020 -3.08604 D2 -0.97942 0.00000 -0.00024 0.00007 -0.00017 -0.97958 D3 1.08968 0.00000 -0.00033 0.00008 -0.00025 1.08943 D4 1.04792 -0.00000 -0.00017 0.00009 -0.00008 1.04784 D5 -3.13675 -0.00000 -0.00017 0.00006 -0.00011 -3.13686 D6 -1.03925 -0.00000 -0.00017 0.00006 -0.00012 -1.03937 D7 -1.06310 -0.00000 -0.00028 0.00008 -0.00020 -1.06330 D8 1.03541 -0.00001 -0.00028 0.00006 -0.00022 1.03519 D9 3.13292 -0.00001 -0.00029 0.00005 -0.00023 3.13268 D10 -3.12281 -0.00000 -0.00003 0.00008 0.00006 -3.12275 D11 -1.02429 -0.00000 -0.00003 0.00006 0.00003 -1.02426 D12 1.07321 -0.00000 -0.00003 0.00005 0.00002 1.07323 D13 1.93227 0.00000 -0.00000 0.00049 0.00049 1.93276 D14 -2.22041 0.00001 0.00035 0.00074 0.00110 -2.21932 D15 -0.94836 -0.00000 0.00009 0.00012 0.00021 -0.94815 D16 1.15608 -0.00000 0.00011 0.00009 0.00021 1.15629 D17 -3.05333 -0.00000 0.00003 0.00012 0.00014 -3.05319 D18 -3.13703 -0.00000 -0.00011 -0.00011 -0.00022 -3.13725 D19 -1.03258 -0.00000 -0.00009 -0.00014 -0.00023 -1.03281 D20 1.04119 -0.00000 -0.00018 -0.00012 -0.00029 1.04090 D21 -3.12350 -0.00000 0.00005 -0.00024 -0.00018 -3.12368 D22 -1.03364 -0.00000 0.00005 -0.00022 -0.00017 -1.03381 D23 1.06848 -0.00000 0.00012 -0.00024 -0.00011 1.06837 D24 1.06371 -0.00000 -0.00003 -0.00021 -0.00024 1.06348 D25 -3.12962 -0.00000 -0.00003 -0.00019 -0.00022 -3.12983 D26 -1.02749 -0.00000 0.00004 -0.00021 -0.00017 -1.02766 D27 -1.03336 -0.00000 0.00017 -0.00023 -0.00006 -1.03342 D28 1.05650 -0.00000 0.00017 -0.00021 -0.00004 1.05645 D29 -3.12456 -0.00000 0.00024 -0.00023 0.00001 -3.12456 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003232 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-4.005076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139485 -0.000983 0.090105 2 8 0 0.100821 -0.218832 1.494893 3 1 0 1.012073 -0.226158 1.831794 4 6 0 -1.283562 0.089411 -0.423935 5 1 0 -1.811475 0.915652 0.056795 6 1 0 -1.293186 0.252365 -1.504464 7 1 0 -1.826221 -0.832959 -0.207188 8 1 0 0.681647 0.926541 -0.139511 9 1 0 0.669423 -0.821580 -0.411723 10 8 0 2.739847 0.007572 2.558120 11 6 0 2.778174 1.207607 3.353529 12 6 0 2.295883 2.356126 2.494064 13 1 0 2.329442 3.288007 3.062438 14 1 0 2.929459 2.466309 1.611998 15 1 0 1.268514 2.185253 2.169074 16 1 0 2.135389 1.089636 4.232204 17 1 0 3.803202 1.383778 3.695880 18 1 0 3.040546 -0.735735 3.091797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422105 0.000000 3 H 1.961019 0.971564 0.000000 4 C 1.515740 2.386091 3.233858 0.000000 5 H 2.155823 2.648029 3.525163 1.092002 0.000000 6 H 2.158559 3.340872 4.083359 1.092790 1.773725 7 H 2.155126 2.643430 3.547051 1.091890 1.768486 8 H 1.098619 2.078585 2.307366 2.154932 2.500862 9 H 1.098201 2.078893 2.346338 2.155041 3.064692 10 O 3.585116 2.854149 1.888751 5.008709 5.272169 11 C 4.367300 3.557734 2.736872 5.658383 5.658495 12 C 3.998129 3.528037 2.958878 5.144428 4.988550 13 H 4.944505 4.440931 3.949594 5.953117 5.639960 14 H 4.023387 3.901908 3.312711 5.248258 5.224906 15 H 3.221249 2.756384 2.448351 4.198731 3.944609 16 H 4.725470 3.653003 2.958905 5.862534 5.748221 17 H 5.323721 4.595686 3.722514 6.672588 6.707211 18 H 4.238652 3.385155 2.441716 5.633751 5.956545 6 7 8 9 10 6 H 0.000000 7 H 1.773409 0.000000 8 H 2.493506 3.064282 0.000000 9 H 2.489834 2.504038 1.769230 0.000000 10 O 5.729735 5.403925 3.515381 3.714042 0.000000 11 C 6.410035 6.167907 4.083596 4.768810 1.440219 12 C 5.770221 5.870159 3.403702 4.602910 2.391007 13 H 6.572301 6.703905 4.306300 5.631532 3.344252 14 H 5.696017 6.067215 3.239031 4.473636 2.641304 15 H 4.877831 4.932911 2.694129 4.007551 2.656779 16 H 6.735392 6.252914 4.609974 5.231430 2.082977 17 H 7.368639 7.199880 4.966225 5.617523 2.078260 18 H 6.393996 5.880322 4.332311 4.231340 0.963191 11 12 13 14 15 11 C 0.000000 12 C 1.513400 0.000000 13 H 2.148059 1.092052 0.000000 14 H 2.154100 1.091604 1.771717 0.000000 15 H 2.153555 1.091010 1.771929 1.774279 0.000000 16 H 1.095061 2.156591 2.497768 3.064515 2.491657 17 H 1.094953 2.159128 2.489840 2.505567 3.065639 18 H 1.978364 3.235956 4.086200 3.529196 3.538882 16 17 18 16 H 0.000000 17 H 1.776447 0.000000 18 H 2.334913 2.332144 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.837006 -0.084079 -0.471635 2 8 0 -1.029469 -0.550739 0.601908 3 1 0 -0.157898 -0.795685 0.249343 4 6 0 -3.169235 0.372223 0.089099 5 1 0 -3.023725 1.178833 0.810677 6 1 0 -3.820082 0.734264 -0.710597 7 1 0 -3.671094 -0.453129 0.598174 8 1 0 -1.342314 0.748754 -0.989934 9 1 0 -1.992963 -0.881672 -1.210261 10 8 0 1.616722 -1.038047 -0.350128 11 6 0 2.472259 -0.038994 0.236540 12 6 0 1.884361 1.321390 -0.070237 13 1 0 2.520101 2.105744 0.345936 14 1 0 1.810915 1.472082 -1.148892 15 1 0 0.888609 1.414676 0.365744 16 1 0 2.534798 -0.194787 1.318656 17 1 0 3.478785 -0.129994 -0.184824 18 1 0 1.974578 -1.912038 -0.160878 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3242223 1.1728867 1.0674490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2808909249 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2633730327 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.65D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 -0.000014 0.000112 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222153961 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0042 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 0.000022228 0.000010380 -0.000036761 2 8 -0.000000505 -0.000001516 0.000013505 3 1 0.000003580 -0.000011471 -0.000003535 4 6 -0.000012655 -0.000005219 0.000008250 5 1 -0.000001438 -0.000001418 0.000001104 6 1 -0.000000033 0.000006091 0.000001501 7 1 0.000001574 -0.000002513 -0.000006403 8 1 -0.000003538 -0.000001533 0.000005252 9 1 -0.000005427 -0.000009918 0.000013404 10 8 -0.000013734 0.000017665 -0.000000537 11 6 0.000020144 -0.000000310 0.000025511 12 6 -0.000001096 0.000016259 0.000007753 13 1 -0.000004470 -0.000000524 -0.000002732 14 1 -0.000000565 0.000001093 -0.000001724 15 1 0.000002135 -0.000004336 -0.000008054 16 1 -0.000003840 -0.000002561 -0.000003675 17 1 0.000004225 -0.000005571 -0.000010936 18 1 -0.000006585 -0.000004598 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036761 RMS 0.000009879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043466 RMS 0.000006957 Search for a local minimum. Step number 27 out of a maximum of 86 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 25 26 27 DE= -6.18D-08 DEPred=-4.01D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.03D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00184 0.00220 0.00366 0.00998 Eigenvalues --- 0.01289 0.01565 0.01828 0.04993 0.07013 Eigenvalues --- 0.07418 0.08255 0.08391 0.09385 0.09443 Eigenvalues --- 0.09498 0.09542 0.09853 0.10688 0.11725 Eigenvalues --- 0.12983 0.13117 0.13985 0.14530 0.16004 Eigenvalues --- 0.16012 0.16055 0.16223 0.16426 0.17237 Eigenvalues --- 0.24024 0.25042 0.31348 0.33756 0.34024 Eigenvalues --- 0.34318 0.34451 0.34810 0.34821 0.34855 Eigenvalues --- 0.34861 0.34968 0.35025 0.40241 0.42767 Eigenvalues --- 0.53220 0.54975 1.87668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.72433301D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02540 -1.10874 0.08333 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104745 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68739 0.00001 -0.00007 0.00006 -0.00001 2.68738 R2 2.86433 0.00001 -0.00001 0.00002 0.00001 2.86435 R3 2.07609 -0.00000 0.00002 -0.00002 -0.00000 2.07609 R4 2.07530 -0.00000 0.00002 -0.00002 0.00001 2.07531 R5 1.83599 0.00000 0.00001 -0.00000 0.00001 1.83600 R6 3.56922 0.00000 -0.00066 0.00012 -0.00054 3.56868 R7 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R8 2.06507 -0.00000 0.00000 0.00000 0.00000 2.06508 R9 2.06337 -0.00000 -0.00000 -0.00000 -0.00001 2.06337 R10 2.72162 0.00001 -0.00011 0.00006 -0.00005 2.72157 R11 1.82017 0.00000 -0.00000 0.00000 0.00000 1.82017 R12 2.85991 0.00001 0.00000 0.00002 0.00002 2.85993 R13 2.06937 -0.00000 0.00002 -0.00001 0.00001 2.06937 R14 2.06916 -0.00000 0.00001 -0.00001 -0.00000 2.06916 R15 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R16 2.06283 0.00000 -0.00001 0.00001 -0.00001 2.06282 R17 2.06171 0.00000 0.00000 0.00000 0.00001 2.06172 A1 1.89507 -0.00001 0.00006 -0.00006 0.00000 1.89507 A2 1.92752 -0.00000 0.00007 -0.00005 0.00001 1.92753 A3 1.92841 -0.00000 0.00007 -0.00007 0.00001 1.92842 A4 1.91993 0.00000 -0.00004 0.00003 -0.00001 1.91993 A5 1.92052 0.00000 -0.00004 0.00003 -0.00001 1.92051 A6 1.87256 0.00001 -0.00013 0.00012 -0.00001 1.87255 A7 1.89462 0.00000 0.00007 -0.00004 0.00003 1.89465 A8 1.92805 0.00000 -0.00000 -0.00000 -0.00001 1.92804 A9 1.93103 -0.00000 -0.00002 0.00000 -0.00002 1.93101 A10 1.92719 0.00000 0.00000 0.00001 0.00001 1.92721 A11 1.89463 -0.00000 -0.00001 -0.00001 -0.00003 1.89461 A12 1.88758 0.00000 0.00003 0.00001 0.00004 1.88762 A13 1.89428 -0.00000 -0.00000 -0.00000 -0.00000 1.89427 A14 1.91754 0.00004 0.00074 0.00020 0.00094 1.91848 A15 1.98576 -0.00002 -0.00016 0.00010 -0.00006 1.98570 A16 1.90573 -0.00001 0.00007 -0.00001 0.00006 1.90579 A17 1.88621 0.00000 -0.00004 -0.00001 -0.00005 1.88617 A18 1.91534 -0.00000 0.00006 -0.00005 0.00001 1.91534 A19 1.90885 -0.00000 0.00009 -0.00006 0.00003 1.90888 A20 1.92877 0.00000 -0.00002 0.00002 -0.00000 1.92877 A21 1.93242 -0.00000 0.00002 0.00000 0.00003 1.93244 A22 1.89226 0.00001 -0.00011 0.00010 -0.00002 1.89224 A23 1.92008 0.00001 -0.00000 0.00005 0.00005 1.92013 A24 1.92893 -0.00000 0.00002 -0.00002 -0.00001 1.92893 A25 1.92879 -0.00000 -0.00003 -0.00001 -0.00004 1.92875 A26 1.89293 -0.00000 0.00001 -0.00000 0.00001 1.89293 A27 1.89402 -0.00000 -0.00003 0.00003 0.00000 1.89402 A28 1.89828 -0.00000 0.00004 -0.00005 -0.00001 1.89827 A29 3.00653 0.00000 0.00061 -0.00006 0.00055 3.00709 A30 3.10941 -0.00001 -0.00024 0.00015 -0.00009 3.10932 D1 -3.08604 0.00000 -0.00004 0.00023 0.00019 -3.08585 D2 -0.97958 -0.00000 -0.00001 0.00020 0.00019 -0.97939 D3 1.08943 0.00000 -0.00008 0.00027 0.00019 1.08962 D4 1.04784 -0.00000 -0.00005 -0.00006 -0.00010 1.04774 D5 -3.13686 -0.00000 -0.00008 -0.00008 -0.00015 -3.13701 D6 -1.03937 -0.00000 -0.00009 -0.00007 -0.00016 -1.03953 D7 -1.06330 0.00000 -0.00014 0.00002 -0.00012 -1.06342 D8 1.03519 0.00000 -0.00017 0.00001 -0.00017 1.03502 D9 3.13268 0.00000 -0.00019 0.00001 -0.00018 3.13251 D10 -3.12275 -0.00001 0.00006 -0.00016 -0.00010 -3.12285 D11 -1.02426 -0.00001 0.00003 -0.00018 -0.00014 -1.02441 D12 1.07323 -0.00001 0.00002 -0.00017 -0.00015 1.07307 D13 1.93276 -0.00000 0.00059 -0.00010 0.00049 1.93325 D14 -2.21932 0.00001 0.00111 0.00014 0.00125 -2.21807 D15 -0.94815 -0.00000 0.00011 0.00025 0.00036 -0.94779 D16 1.15629 -0.00000 0.00010 0.00023 0.00033 1.15662 D17 -3.05319 -0.00000 0.00005 0.00028 0.00033 -3.05286 D18 -3.13725 -0.00000 -0.00024 -0.00001 -0.00025 -3.13750 D19 -1.03281 -0.00000 -0.00025 -0.00003 -0.00028 -1.03309 D20 1.04090 0.00000 -0.00030 0.00002 -0.00028 1.04062 D21 -3.12368 -0.00000 -0.00019 -0.00002 -0.00021 -3.12389 D22 -1.03381 -0.00000 -0.00017 -0.00000 -0.00018 -1.03398 D23 1.06837 -0.00001 -0.00013 -0.00009 -0.00022 1.06815 D24 1.06348 0.00000 -0.00023 0.00004 -0.00019 1.06329 D25 -3.12983 0.00000 -0.00021 0.00006 -0.00015 -3.12998 D26 -1.02766 -0.00000 -0.00017 -0.00002 -0.00020 -1.02785 D27 -1.03342 -0.00001 -0.00009 -0.00009 -0.00018 -1.03360 D28 1.05645 -0.00000 -0.00007 -0.00008 -0.00015 1.05631 D29 -3.12456 -0.00001 -0.00003 -0.00016 -0.00019 -3.12475 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002702 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-2.849819D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139089 -0.001301 0.089640 2 8 0 0.100411 -0.218540 1.494516 3 1 0 1.011639 -0.225433 1.831504 4 6 0 -1.283956 0.088679 -0.424493 5 1 0 -1.812022 0.914994 0.055937 6 1 0 -1.293545 0.251313 -1.505072 7 1 0 -1.826463 -0.833722 -0.207512 8 1 0 0.681136 0.926189 -0.140379 9 1 0 0.669150 -0.822047 -0.411823 10 8 0 2.739045 0.008008 2.558056 11 6 0 2.778652 1.207712 3.353857 12 6 0 2.296587 2.356824 2.495037 13 1 0 2.330872 3.288497 3.063707 14 1 0 2.929811 2.466981 1.612720 15 1 0 1.268984 2.186575 2.170452 16 1 0 2.136301 1.089869 4.232870 17 1 0 3.803989 1.383097 3.695685 18 1 0 3.039784 -0.735687 3.091170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422099 0.000000 3 H 1.961037 0.971568 0.000000 4 C 1.515747 2.386096 3.233875 0.000000 5 H 2.155822 2.647983 3.525092 1.091999 0.000000 6 H 2.158556 3.340869 4.083369 1.092791 1.773708 7 H 2.155138 2.643519 3.547171 1.091888 1.768508 8 H 1.098617 2.078588 2.307333 2.154932 2.500900 9 H 1.098205 2.078898 2.346436 2.155042 3.064690 10 O 3.585098 2.853914 1.888466 5.008657 5.272137 11 C 4.368537 3.558696 2.737480 5.659766 5.660058 12 C 4.000186 3.529410 2.959632 5.146691 4.990867 13 H 4.946893 4.442592 3.950494 5.955951 5.643028 14 H 4.024961 3.902755 3.313056 5.249990 5.226588 15 H 3.223854 2.758084 2.449263 4.201477 3.947238 16 H 4.727141 3.654499 2.959973 5.864432 5.750357 17 H 5.324623 4.596398 3.722870 6.673723 6.708686 18 H 4.238223 3.384768 2.441411 5.633311 5.956292 6 7 8 9 10 6 H 0.000000 7 H 1.773405 0.000000 8 H 2.493434 3.064285 0.000000 9 H 2.489873 2.503990 1.769224 0.000000 10 O 5.729746 5.403770 3.515621 3.713979 0.000000 11 C 6.411449 6.169107 4.085158 4.769724 1.440194 12 C 5.772617 5.872214 3.406144 4.604738 2.390958 13 H 6.575305 6.706489 4.309094 5.633578 3.344233 14 H 5.697943 6.068775 3.240977 4.475161 2.641325 15 H 4.880704 4.935453 2.697049 4.009956 2.656589 16 H 6.737284 6.254653 4.611897 5.232698 2.082961 17 H 7.369781 7.200779 4.967531 5.617962 2.078263 18 H 6.393540 5.879734 4.332200 4.230641 0.963191 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 H 2.148106 1.092051 0.000000 14 H 2.154104 1.091600 1.771717 0.000000 15 H 2.153536 1.091013 1.771932 1.774271 0.000000 16 H 1.095064 2.156601 2.497751 3.064519 2.491700 17 H 1.094953 2.159158 2.489984 2.505541 3.065643 18 H 1.978382 3.235945 4.086240 3.529162 3.538794 16 17 18 16 H 0.000000 17 H 1.776439 0.000000 18 H 2.335041 2.332100 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.837636 -0.083884 -0.471651 2 8 0 -1.029919 -0.550186 0.601904 3 1 0 -0.158278 -0.794920 0.249355 4 6 0 -3.169887 0.372332 0.089119 5 1 0 -3.024417 1.179045 0.810586 6 1 0 -3.820802 0.734240 -0.710585 7 1 0 -3.671649 -0.453021 0.598282 8 1 0 -1.343138 0.748913 -0.990189 9 1 0 -1.993554 -0.881656 -1.210097 10 8 0 1.616042 -1.037930 -0.349845 11 6 0 2.472942 -0.039729 0.236225 12 6 0 1.886070 1.321206 -0.070130 13 1 0 2.522681 2.105005 0.345755 14 1 0 1.812158 1.472034 -1.148730 15 1 0 0.890628 1.415281 0.366394 16 1 0 2.536088 -0.195590 1.318299 17 1 0 3.479095 -0.131670 -0.185824 18 1 0 1.973275 -1.912284 -0.161099 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3261197 1.1723073 1.0669988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2626321472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2451181492 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.65D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000018 0.000111 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222153993 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0042 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 0.000020810 0.000010737 -0.000036707 2 8 -0.000000934 0.000000520 0.000012734 3 1 -0.000000874 -0.000009739 -0.000001379 4 6 -0.000006222 -0.000002654 0.000002650 5 1 -0.000002907 -0.000002675 0.000003828 6 1 -0.000000159 0.000004108 0.000001114 7 1 -0.000000459 -0.000002147 -0.000003785 8 1 -0.000003482 0.000000972 0.000007142 9 1 -0.000006018 -0.000009964 0.000013830 10 8 0.000000985 0.000007149 -0.000005708 11 6 0.000010548 0.000009545 0.000028175 12 6 -0.000001382 0.000009010 0.000011655 13 1 -0.000003949 -0.000001980 -0.000000958 14 1 -0.000000626 0.000001251 -0.000004030 15 1 0.000000889 -0.000003720 -0.000011222 16 1 -0.000003333 -0.000002828 -0.000004536 17 1 0.000004979 -0.000005296 -0.000013455 18 1 -0.000007864 -0.000002286 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036707 RMS 0.000009116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016916 RMS 0.000004419 Search for a local minimum. Step number 28 out of a maximum of 86 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 25 26 27 28 DE= -3.25D-08 DEPred=-2.85D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.12D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00181 0.00218 0.00364 0.00996 Eigenvalues --- 0.01259 0.01587 0.01834 0.04492 0.06999 Eigenvalues --- 0.07462 0.08162 0.08345 0.08451 0.09431 Eigenvalues --- 0.09464 0.09507 0.09618 0.10083 0.11413 Eigenvalues --- 0.12609 0.13115 0.13980 0.14614 0.16002 Eigenvalues --- 0.16013 0.16061 0.16240 0.16452 0.17292 Eigenvalues --- 0.23760 0.25112 0.31283 0.33402 0.34026 Eigenvalues --- 0.34309 0.34452 0.34810 0.34821 0.34856 Eigenvalues --- 0.34863 0.34962 0.35096 0.39165 0.42340 Eigenvalues --- 0.53247 0.54976 1.87682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.10817164D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44387 -0.44387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047899 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 0.00001 -0.00000 0.00005 0.00005 2.68743 R2 2.86435 0.00001 0.00001 0.00001 0.00002 2.86436 R3 2.07609 -0.00000 -0.00000 -0.00001 -0.00002 2.07607 R4 2.07531 -0.00000 0.00000 -0.00001 -0.00001 2.07530 R5 1.83600 -0.00000 0.00000 -0.00001 -0.00000 1.83600 R6 3.56868 0.00000 -0.00024 0.00019 -0.00005 3.56864 R7 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R8 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 R9 2.06337 0.00000 -0.00000 -0.00000 -0.00000 2.06337 R10 2.72157 0.00001 -0.00002 0.00003 0.00001 2.72158 R11 1.82017 -0.00000 0.00000 -0.00000 -0.00000 1.82017 R12 2.85993 0.00001 0.00001 0.00001 0.00002 2.85995 R13 2.06937 -0.00000 0.00000 -0.00001 -0.00001 2.06937 R14 2.06916 -0.00000 -0.00000 -0.00000 -0.00000 2.06916 R15 2.06368 -0.00000 -0.00000 -0.00001 -0.00001 2.06367 R16 2.06282 0.00000 -0.00000 0.00001 0.00000 2.06283 R17 2.06172 0.00000 0.00000 0.00001 0.00001 2.06172 A1 1.89507 -0.00000 0.00000 -0.00003 -0.00003 1.89504 A2 1.92753 -0.00000 0.00001 -0.00004 -0.00004 1.92750 A3 1.92842 -0.00000 0.00000 -0.00005 -0.00005 1.92837 A4 1.91993 0.00000 -0.00000 0.00002 0.00002 1.91994 A5 1.92051 0.00000 -0.00000 0.00002 0.00001 1.92052 A6 1.87255 0.00001 -0.00001 0.00009 0.00009 1.87264 A7 1.89465 -0.00000 0.00001 -0.00001 0.00001 1.89466 A8 1.92804 0.00000 -0.00000 -0.00000 -0.00001 1.92803 A9 1.93101 -0.00000 -0.00001 0.00000 -0.00000 1.93101 A10 1.92721 0.00000 0.00001 0.00000 0.00001 1.92721 A11 1.89461 -0.00000 -0.00001 -0.00000 -0.00002 1.89459 A12 1.88762 -0.00000 0.00002 0.00000 0.00002 1.88764 A13 1.89427 -0.00000 -0.00000 0.00000 -0.00000 1.89427 A14 1.91848 0.00002 0.00042 0.00005 0.00046 1.91894 A15 1.98570 -0.00001 -0.00003 -0.00008 -0.00011 1.98559 A16 1.90579 -0.00000 0.00003 -0.00003 -0.00001 1.90578 A17 1.88617 -0.00000 -0.00002 -0.00003 -0.00005 1.88612 A18 1.91534 -0.00000 0.00000 -0.00003 -0.00003 1.91532 A19 1.90888 -0.00000 0.00002 -0.00004 -0.00002 1.90886 A20 1.92877 0.00000 -0.00000 0.00001 0.00001 1.92878 A21 1.93244 0.00000 0.00001 0.00001 0.00002 1.93246 A22 1.89224 0.00001 -0.00001 0.00008 0.00007 1.89231 A23 1.92013 0.00000 0.00002 0.00002 0.00004 1.92017 A24 1.92893 0.00000 -0.00000 -0.00001 -0.00001 1.92892 A25 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92873 A26 1.89293 -0.00000 0.00000 0.00001 0.00001 1.89294 A27 1.89402 0.00000 0.00000 0.00003 0.00003 1.89405 A28 1.89827 -0.00001 -0.00000 -0.00004 -0.00005 1.89822 A29 3.00709 -0.00000 0.00025 -0.00013 0.00012 3.00721 A30 3.10932 0.00000 -0.00004 -0.00001 -0.00005 3.10927 D1 -3.08585 0.00000 0.00008 0.00001 0.00009 -3.08576 D2 -0.97939 -0.00000 0.00008 -0.00002 0.00007 -0.97932 D3 1.08962 0.00000 0.00008 0.00004 0.00012 1.08974 D4 1.04774 -0.00000 -0.00005 0.00002 -0.00003 1.04771 D5 -3.13701 -0.00000 -0.00007 0.00001 -0.00005 -3.13706 D6 -1.03953 -0.00000 -0.00007 0.00002 -0.00005 -1.03958 D7 -1.06342 0.00000 -0.00005 0.00008 0.00003 -1.06339 D8 1.03502 0.00000 -0.00007 0.00008 0.00000 1.03503 D9 3.13251 0.00000 -0.00008 0.00008 0.00000 3.13251 D10 -3.12285 -0.00001 -0.00004 -0.00006 -0.00010 -3.12295 D11 -1.02441 -0.00001 -0.00006 -0.00006 -0.00012 -1.02453 D12 1.07307 -0.00001 -0.00007 -0.00006 -0.00012 1.07295 D13 1.93325 -0.00000 0.00022 0.00008 0.00030 1.93354 D14 -2.21807 0.00000 0.00055 0.00001 0.00057 -2.21750 D15 -0.94779 -0.00000 0.00016 0.00000 0.00016 -0.94763 D16 1.15662 -0.00000 0.00015 -0.00002 0.00013 1.15674 D17 -3.05286 -0.00000 0.00015 0.00003 0.00018 -3.05268 D18 -3.13750 0.00000 -0.00011 0.00010 -0.00002 -3.13752 D19 -1.03309 0.00000 -0.00013 0.00007 -0.00005 -1.03314 D20 1.04062 0.00000 -0.00012 0.00012 0.00000 1.04062 D21 -3.12389 -0.00000 -0.00009 -0.00009 -0.00018 -3.12407 D22 -1.03398 -0.00000 -0.00008 -0.00007 -0.00015 -1.03413 D23 1.06815 -0.00001 -0.00010 -0.00013 -0.00023 1.06792 D24 1.06329 0.00000 -0.00008 -0.00003 -0.00012 1.06317 D25 -3.12998 0.00000 -0.00007 -0.00002 -0.00009 -3.13007 D26 -1.02785 -0.00000 -0.00009 -0.00008 -0.00017 -1.02802 D27 -1.03360 -0.00001 -0.00008 -0.00014 -0.00023 -1.03383 D28 1.05631 -0.00000 -0.00006 -0.00013 -0.00019 1.05611 D29 -3.12475 -0.00001 -0.00008 -0.00019 -0.00027 -3.12502 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-1.054058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5157 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9716 -DE/DX = 0.0 ! ! R6 R(3,10) 1.8885 -DE/DX = 0.0 ! ! R7 R(4,5) 1.092 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R10 R(10,11) 1.4402 -DE/DX = 0.0 ! ! R11 R(10,18) 0.9632 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,17) 1.095 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0921 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,15) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.5795 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4396 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.4905 -DE/DX = 0.0 ! ! A4 A(4,1,8) 110.0037 -DE/DX = 0.0 ! ! A5 A(4,1,9) 110.0368 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5555 -DE/DX = 0.0 ! ! A8 A(1,4,5) 110.4685 -DE/DX = 0.0 ! ! A9 A(1,4,6) 110.6389 -DE/DX = 0.0 ! ! A10 A(1,4,7) 110.4207 -DE/DX = 0.0 ! ! A11 A(5,4,6) 108.5529 -DE/DX = 0.0 ! ! A12 A(5,4,7) 108.1525 -DE/DX = 0.0 ! ! A13 A(6,4,7) 108.5338 -DE/DX = 0.0 ! ! A14 A(3,10,11) 109.9206 -DE/DX = 0.0 ! ! A15 A(3,10,18) 113.7723 -DE/DX = 0.0 ! ! A16 A(11,10,18) 109.1935 -DE/DX = 0.0 ! ! A17 A(10,11,12) 108.0695 -DE/DX = 0.0 ! ! A18 A(10,11,16) 109.7412 -DE/DX = 0.0 ! ! A19 A(10,11,17) 109.371 -DE/DX = 0.0 ! ! A20 A(12,11,16) 110.5104 -DE/DX = 0.0 ! ! A21 A(12,11,17) 110.7208 -DE/DX = 0.0 ! ! A22 A(16,11,17) 108.4175 -DE/DX = 0.0 ! ! A23 A(11,12,13) 110.0155 -DE/DX = 0.0 ! ! A24 A(11,12,14) 110.5193 -DE/DX = 0.0 ! ! A25 A(11,12,15) 110.5093 -DE/DX = 0.0 ! ! A26 A(13,12,14) 108.4572 -DE/DX = 0.0 ! ! A27 A(13,12,15) 108.5193 -DE/DX = 0.0 ! ! A28 A(14,12,15) 108.7628 -DE/DX = 0.0 ! ! A29 L(2,3,10,15,-1) 172.2934 -DE/DX = 0.0 ! ! A30 L(2,3,10,15,-2) 178.1508 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -176.8062 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -56.1151 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 62.4305 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 60.0309 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -179.7373 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -59.5604 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -60.9294 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 59.3025 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 179.4793 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) -178.9261 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -58.6942 -DE/DX = 0.0 ! ! D12 D(9,1,4,7) 61.4827 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 110.7669 -DE/DX = 0.0 ! ! D14 D(1,2,10,18) -127.0858 -DE/DX = 0.0 ! ! D15 D(3,10,11,12) -54.3046 -DE/DX = 0.0 ! ! D16 D(3,10,11,16) 66.2693 -DE/DX = 0.0 ! ! D17 D(3,10,11,17) -174.9159 -DE/DX = 0.0 ! ! D18 D(18,10,11,12) -179.7656 -DE/DX = 0.0 ! ! D19 D(18,10,11,16) -59.1917 -DE/DX = 0.0 ! ! D20 D(18,10,11,17) 59.6231 -DE/DX = 0.0 ! ! D21 D(10,11,12,13) -178.9857 -DE/DX = 0.0 ! ! D22 D(10,11,12,14) -59.2427 -DE/DX = 0.0 ! ! D23 D(10,11,12,15) 61.2005 -DE/DX = 0.0 ! ! D24 D(16,11,12,13) 60.9221 -DE/DX = 0.0 ! ! D25 D(16,11,12,14) -179.3349 -DE/DX = 0.0 ! ! D26 D(16,11,12,15) -58.8917 -DE/DX = 0.0 ! ! D27 D(17,11,12,13) -59.221 -DE/DX = 0.0 ! ! D28 D(17,11,12,14) 60.5219 -DE/DX = 0.0 ! ! D29 D(17,11,12,15) -179.0348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139089 -0.001301 0.089640 2 8 0 0.100411 -0.218540 1.494516 3 1 0 1.011639 -0.225433 1.831504 4 6 0 -1.283956 0.088679 -0.424493 5 1 0 -1.812022 0.914994 0.055937 6 1 0 -1.293545 0.251313 -1.505072 7 1 0 -1.826463 -0.833722 -0.207512 8 1 0 0.681136 0.926189 -0.140379 9 1 0 0.669150 -0.822047 -0.411823 10 8 0 2.739045 0.008008 2.558056 11 6 0 2.778652 1.207712 3.353857 12 6 0 2.296587 2.356824 2.495037 13 1 0 2.330872 3.288497 3.063707 14 1 0 2.929811 2.466981 1.612720 15 1 0 1.268984 2.186575 2.170452 16 1 0 2.136301 1.089869 4.232870 17 1 0 3.803989 1.383097 3.695685 18 1 0 3.039784 -0.735687 3.091170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422099 0.000000 3 H 1.961037 0.971568 0.000000 4 C 1.515747 2.386096 3.233875 0.000000 5 H 2.155822 2.647983 3.525092 1.091999 0.000000 6 H 2.158556 3.340869 4.083369 1.092791 1.773708 7 H 2.155138 2.643519 3.547171 1.091888 1.768508 8 H 1.098617 2.078588 2.307333 2.154932 2.500900 9 H 1.098205 2.078898 2.346436 2.155042 3.064690 10 O 3.585098 2.853914 1.888466 5.008657 5.272137 11 C 4.368537 3.558696 2.737480 5.659766 5.660058 12 C 4.000186 3.529410 2.959632 5.146691 4.990867 13 H 4.946893 4.442592 3.950494 5.955951 5.643028 14 H 4.024961 3.902755 3.313056 5.249990 5.226588 15 H 3.223854 2.758084 2.449263 4.201477 3.947238 16 H 4.727141 3.654499 2.959973 5.864432 5.750357 17 H 5.324623 4.596398 3.722870 6.673723 6.708686 18 H 4.238223 3.384768 2.441411 5.633311 5.956292 6 7 8 9 10 6 H 0.000000 7 H 1.773405 0.000000 8 H 2.493434 3.064285 0.000000 9 H 2.489873 2.503990 1.769224 0.000000 10 O 5.729746 5.403770 3.515621 3.713979 0.000000 11 C 6.411449 6.169107 4.085158 4.769724 1.440194 12 C 5.772617 5.872214 3.406144 4.604738 2.390958 13 H 6.575305 6.706489 4.309094 5.633578 3.344233 14 H 5.697943 6.068775 3.240977 4.475161 2.641325 15 H 4.880704 4.935453 2.697049 4.009956 2.656589 16 H 6.737284 6.254653 4.611897 5.232698 2.082961 17 H 7.369781 7.200779 4.967531 5.617962 2.078263 18 H 6.393540 5.879734 4.332200 4.230641 0.963191 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 H 2.148106 1.092051 0.000000 14 H 2.154104 1.091600 1.771717 0.000000 15 H 2.153536 1.091013 1.771932 1.774271 0.000000 16 H 1.095064 2.156601 2.497751 3.064519 2.491700 17 H 1.094953 2.159158 2.489984 2.505541 3.065643 18 H 1.978382 3.235945 4.086240 3.529162 3.538794 16 17 18 16 H 0.000000 17 H 1.776439 0.000000 18 H 2.335041 2.332100 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.837636 -0.083884 -0.471651 2 8 0 -1.029919 -0.550186 0.601904 3 1 0 -0.158278 -0.794920 0.249355 4 6 0 -3.169887 0.372332 0.089119 5 1 0 -3.024417 1.179045 0.810586 6 1 0 -3.820802 0.734240 -0.710585 7 1 0 -3.671649 -0.453021 0.598282 8 1 0 -1.343138 0.748913 -0.990189 9 1 0 -1.993554 -0.881656 -1.210097 10 8 0 1.616042 -1.037930 -0.349845 11 6 0 2.472942 -0.039729 0.236225 12 6 0 1.886070 1.321206 -0.070130 13 1 0 2.522681 2.105005 0.345755 14 1 0 1.812158 1.472034 -1.148730 15 1 0 0.890628 1.415281 0.366394 16 1 0 2.536088 -0.195590 1.318299 17 1 0 3.479095 -0.131670 -0.185824 18 1 0 1.973275 -1.912284 -0.161099 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3261197 1.1723073 1.0669988 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14759 -19.09477 -10.23120 -10.20058 -10.16673 Alpha occ. eigenvalues -- -10.14708 -1.04393 -0.99685 -0.76606 -0.73749 Alpha occ. eigenvalues -- -0.62793 -0.59854 -0.54122 -0.50466 -0.48044 Alpha occ. eigenvalues -- -0.45389 -0.42555 -0.39743 -0.39096 -0.38265 Alpha occ. eigenvalues -- -0.37520 -0.35883 -0.35446 -0.32000 -0.29831 Alpha occ. eigenvalues -- -0.25693 Alpha virt. eigenvalues -- -0.00935 0.01273 0.01997 0.03176 0.03891 Alpha virt. eigenvalues -- 0.04811 0.05192 0.06547 0.07320 0.07811 Alpha virt. eigenvalues -- 0.08630 0.09015 0.10253 0.11072 0.12472 Alpha virt. eigenvalues -- 0.13932 0.14418 0.15637 0.16187 0.16527 Alpha virt. eigenvalues -- 0.18274 0.18583 0.19417 0.20517 0.21268 Alpha virt. eigenvalues -- 0.21442 0.21923 0.22963 0.23476 0.24647 Alpha virt. eigenvalues -- 0.25305 0.25329 0.26693 0.27806 0.29510 Alpha virt. eigenvalues -- 0.31223 0.31952 0.33142 0.36317 0.37796 Alpha virt. eigenvalues -- 0.40099 0.41550 0.42551 0.44470 0.45880 Alpha virt. eigenvalues -- 0.47696 0.49429 0.49628 0.50888 0.51424 Alpha virt. eigenvalues -- 0.53803 0.57501 0.58193 0.58595 0.59318 Alpha virt. eigenvalues -- 0.60019 0.61603 0.62967 0.64202 0.65074 Alpha virt. eigenvalues -- 0.67133 0.68767 0.69464 0.71028 0.73144 Alpha virt. eigenvalues -- 0.73329 0.74518 0.78514 0.83371 0.84580 Alpha virt. eigenvalues -- 0.89546 0.90474 0.92650 0.93945 0.97643 Alpha virt. eigenvalues -- 0.99529 1.00611 1.03286 1.04147 1.04370 Alpha virt. eigenvalues -- 1.06598 1.08023 1.10474 1.12081 1.16204 Alpha virt. eigenvalues -- 1.18238 1.21904 1.22552 1.23065 1.24756 Alpha virt. eigenvalues -- 1.28235 1.28754 1.32785 1.34400 1.40250 Alpha virt. eigenvalues -- 1.44312 1.46049 1.46886 1.47217 1.52362 Alpha virt. eigenvalues -- 1.54028 1.55562 1.57003 1.64120 1.67584 Alpha virt. eigenvalues -- 1.72075 1.74291 1.75563 1.77209 1.77791 Alpha virt. eigenvalues -- 1.79155 1.80793 1.86049 1.96040 1.97109 Alpha virt. eigenvalues -- 2.01755 2.05055 2.08416 2.12244 2.14444 Alpha virt. eigenvalues -- 2.17620 2.17901 2.20177 2.21463 2.22965 Alpha virt. eigenvalues -- 2.24088 2.24522 2.28120 2.28501 2.31490 Alpha virt. eigenvalues -- 2.35391 2.36849 2.38698 2.39376 2.41009 Alpha virt. eigenvalues -- 2.44119 2.46012 2.46632 2.48837 2.49747 Alpha virt. eigenvalues -- 2.61894 2.67135 2.68350 2.69323 2.70384 Alpha virt. eigenvalues -- 2.71837 2.72318 2.75606 2.76892 2.82046 Alpha virt. eigenvalues -- 2.84250 2.85572 2.94984 3.06123 3.16984 Alpha virt. eigenvalues -- 3.19895 3.23847 3.25296 3.25684 3.26471 Alpha virt. eigenvalues -- 3.28241 3.31382 3.35703 3.37510 3.38883 Alpha virt. eigenvalues -- 3.41020 3.42427 3.42784 3.46157 3.47373 Alpha virt. eigenvalues -- 3.49204 3.50265 3.52992 3.56098 3.56511 Alpha virt. eigenvalues -- 3.62141 3.88591 3.93306 4.19257 4.21066 Alpha virt. eigenvalues -- 4.22260 4.23485 4.23853 4.25010 4.48077 Alpha virt. eigenvalues -- 4.50199 5.04418 5.06690 5.37532 5.43347 Alpha virt. eigenvalues -- 5.75197 5.85446 6.88126 6.92196 6.97445 Alpha virt. eigenvalues -- 7.00034 7.04760 7.06406 7.14170 7.20176 Alpha virt. eigenvalues -- 7.30436 7.39383 23.89052 23.92820 24.00679 Alpha virt. eigenvalues -- 24.03319 49.92164 49.98275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863087 0.250380 -0.041108 0.188525 -0.051302 -0.037843 2 O 0.250380 8.183793 0.281107 -0.113058 0.001721 0.009436 3 H -0.041108 0.281107 0.390826 0.021225 -0.000213 -0.000529 4 C 0.188525 -0.113058 0.021225 5.130164 0.423924 0.404171 5 H -0.051302 0.001721 -0.000213 0.423924 0.573607 -0.030227 6 H -0.037843 0.009436 -0.000529 0.404171 -0.030227 0.582682 7 H -0.039164 -0.000913 -0.000608 0.417779 -0.031875 -0.029663 8 H 0.457853 -0.049009 -0.007246 -0.067551 -0.009432 -0.002944 9 H 0.410036 -0.046501 -0.006448 -0.036028 0.009208 -0.003566 10 O -0.000403 0.027656 -0.061919 0.005070 -0.000010 0.000050 11 C -0.008377 0.007045 0.013073 -0.000520 -0.000401 0.000076 12 C 0.004643 -0.009440 -0.009545 -0.000328 0.000811 -0.000077 13 H 0.000444 0.000094 0.000241 -0.000003 -0.000001 -0.000000 14 H -0.000788 -0.000528 0.000346 -0.000127 -0.000008 0.000001 15 H -0.001361 0.009084 -0.000442 -0.000857 0.000125 0.000007 16 H 0.000275 -0.002158 0.003321 -0.000179 0.000000 -0.000000 17 H -0.000143 -0.000036 -0.000449 -0.000004 0.000000 0.000000 18 H -0.000267 -0.002700 0.003490 0.000178 0.000002 -0.000002 7 8 9 10 11 12 1 C -0.039164 0.457853 0.410036 -0.000403 -0.008377 0.004643 2 O -0.000913 -0.049009 -0.046501 0.027656 0.007045 -0.009440 3 H -0.000608 -0.007246 -0.006448 -0.061919 0.013073 -0.009545 4 C 0.417779 -0.067551 -0.036028 0.005070 -0.000520 -0.000328 5 H -0.031875 -0.009432 0.009208 -0.000010 -0.000401 0.000811 6 H -0.029663 -0.002944 -0.003566 0.000050 0.000076 -0.000077 7 H 0.567004 0.008670 -0.009694 -0.000013 0.000035 -0.000122 8 H 0.008670 0.649106 -0.063700 0.000395 0.001076 0.000404 9 H -0.009694 -0.063700 0.656486 0.000069 0.000724 -0.000063 10 O -0.000013 0.000395 0.000069 8.305807 0.165507 -0.087109 11 C 0.000035 0.001076 0.000724 0.165507 4.873966 0.196037 12 C -0.000122 0.000404 -0.000063 -0.087109 0.196037 5.144276 13 H 0.000000 0.000014 -0.000001 0.008544 -0.022817 0.387704 14 H 0.000001 0.000319 -0.000054 -0.000858 -0.050991 0.428057 15 H -0.000036 -0.002281 0.000539 -0.000094 -0.041149 0.417430 16 H 0.000000 -0.000007 -0.000019 -0.059847 0.449076 -0.053649 17 H -0.000000 -0.000011 0.000009 -0.038612 0.432543 -0.048691 18 H -0.000003 -0.000364 0.000152 0.244499 -0.008471 0.011569 13 14 15 16 17 18 1 C 0.000444 -0.000788 -0.001361 0.000275 -0.000143 -0.000267 2 O 0.000094 -0.000528 0.009084 -0.002158 -0.000036 -0.002700 3 H 0.000241 0.000346 -0.000442 0.003321 -0.000449 0.003490 4 C -0.000003 -0.000127 -0.000857 -0.000179 -0.000004 0.000178 5 H -0.000001 -0.000008 0.000125 0.000000 0.000000 0.000002 6 H -0.000000 0.000001 0.000007 -0.000000 0.000000 -0.000002 7 H 0.000000 0.000001 -0.000036 0.000000 -0.000000 -0.000003 8 H 0.000014 0.000319 -0.002281 -0.000007 -0.000011 -0.000364 9 H -0.000001 -0.000054 0.000539 -0.000019 0.000009 0.000152 10 O 0.008544 -0.000858 -0.000094 -0.059847 -0.038612 0.244499 11 C -0.022817 -0.050991 -0.041149 0.449076 0.432543 -0.008471 12 C 0.387704 0.428057 0.417430 -0.053649 -0.048691 0.011569 13 H 0.565583 -0.026460 -0.023330 -0.002904 -0.003990 -0.000545 14 H -0.026460 0.555521 -0.031385 0.008226 -0.008248 -0.000159 15 H -0.023330 -0.031385 0.527474 -0.008136 0.007787 0.000444 16 H -0.002904 0.008226 -0.008136 0.616234 -0.054864 -0.004302 17 H -0.003990 -0.008248 0.007787 -0.054864 0.619310 -0.005989 18 H -0.000545 -0.000159 0.000444 -0.004302 -0.005989 0.483154 Mulliken charges: 1 1 C 0.005512 2 O -0.545974 3 H 0.414878 4 C -0.372381 5 H 0.114069 6 H 0.108428 7 H 0.118601 8 H 0.084707 9 H 0.088853 10 O -0.508733 11 C -0.006432 12 C -0.381908 13 H 0.117428 14 H 0.127137 15 H 0.146181 16 H 0.108932 17 H 0.101386 18 H 0.279314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179072 2 O -0.131095 4 C -0.031282 10 O -0.229419 11 C 0.203887 12 C 0.008838 Electronic spatial extent (au): = 1140.8499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6588 Y= -0.1032 Z= -0.7009 Tot= 2.7516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4381 YY= -37.0931 ZZ= -42.6251 XY= -3.0326 XZ= 3.5185 YZ= 0.2336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6140 YY= 0.9590 ZZ= -4.5730 XY= -3.0326 XZ= 3.5185 YZ= 0.2336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9177 YYY= -16.4995 ZZZ= 0.1416 XYY= 11.8790 XXY= -7.5220 XXZ= 0.1118 XZZ= 2.8117 YZZ= -0.4016 YYZ= 0.0952 XYZ= -2.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1188.9502 YYYY= -196.6151 ZZZZ= -105.6841 XXXY= -16.1250 XXXZ= 3.2050 YYYX= -26.1381 YYYZ= 4.3083 ZZZX= 0.6897 ZZZY= -1.0088 XXYY= -221.3084 XXZZ= -222.8373 YYZZ= -54.2033 XXYZ= -0.3773 YYXZ= 0.8173 ZZXY= -2.0440 N-N= 2.522451181492D+02 E-N=-1.230007662566D+03 KE= 3.089305719290D+02 B after Tr= -0.016824 0.050354 -0.037314 Rot= 0.999951 0.007227 0.005198 0.004414 Ang= 1.14 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 H,4,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 O,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 C,11,B11,10,A10,1,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,12,D13,0 H,11,B16,10,A15,12,D14,0 H,10,B17,11,A16,12,D15,0 Variables: B1=1.42209911 B2=0.97156792 B3=1.51574667 B4=1.09199929 B5=1.09279144 B6=1.0918876 B7=1.09861735 B8=1.09820529 B9=3.58509839 B10=1.44019404 B11=1.51341236 B12=1.09205051 B13=1.09159994 B14=1.091013 B15=1.09506389 B16=1.09495323 B17=0.96319076 A1=108.55552684 A2=108.57952836 A3=110.46849048 A4=110.63886906 A5=110.42073473 A6=110.43956315 A7=110.49054129 A8=48.69543295 A9=113.73832673 A10=108.06954002 A11=110.01545102 A12=110.5193187 A13=110.50925209 A14=109.7411577 A15=109.37100815 A16=109.1935001 D1=-176.80623996 D2=60.03085508 D3=-179.73725771 D4=-59.56040681 D5=-56.11505697 D6=62.43053766 D7=-5.46841873 D8=-77.21613717 D9=-31.1707446 D10=-178.98571724 D11=-59.24272163 D12=61.20053669 D13=120.57394085 D14=-120.6113098 D15=-179.76561493 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H12O2\ESSELMAN\03-Jul -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\C4 H12O2 ethanol dimer\\0,1\C,0.1390890495,-0.0013007631,0.0896400976\O,0 .1004110692,-0.218539888,1.4945162651\H,1.0116388963,-0.2254326798,1.8 315037539\C,-1.2839564797,0.0886793526,-0.4244931335\H,-1.8120222012,0 .9149942142,0.0559366604\H,-1.293545041,0.2513129347,-1.505072379\H,-1 .8264632909,-0.8337218472,-0.2075117512\H,0.6811358479,0.9261887307,-0 .1403785731\H,0.669149842,-0.8220473585,-0.4118231977\O,2.7390445672,0 .0080081067,2.5580556117\C,2.7786518445,1.2077122738,3.3538571247\C,2. 2965871176,2.3568244588,2.4950371483\H,2.3308717419,3.288496701,3.0637 072688\H,2.9298109806,2.4669807231,1.6127199965\H,1.2689837881,2.18657 45399,2.1704516787\H,2.136300732,1.089869214,4.2328696297\H,3.80398921 99,1.3830966449,3.6956848128\H,3.0397838942,-0.7356865338,3.0911696449 \\Version=ES64L-G16RevC.01\State=1-A\HF=-310.222154\RMSD=4.726e-09\RMS F=9.116e-06\Dipole=0.9473096,0.237622,0.466981\Quadrupole=-1.9059418,- 0.2864046,2.1923464,-1.5833178,3.8395395,-0.3014892\PG=C01 [X(C4H12O2) ]\\@ The archive entry for this job was punched. THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 1 hours 22 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 17.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 15:52:51 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" --------------------- C4H12O2 ethanol dimer --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1390890495,-0.0013007631,0.0896400976 O,0,0.1004110692,-0.218539888,1.4945162651 H,0,1.0116388963,-0.2254326798,1.8315037539 C,0,-1.2839564797,0.0886793526,-0.4244931335 H,0,-1.8120222012,0.9149942142,0.0559366604 H,0,-1.293545041,0.2513129347,-1.505072379 H,0,-1.8264632909,-0.8337218472,-0.2075117512 H,0,0.6811358479,0.9261887307,-0.1403785731 H,0,0.669149842,-0.8220473585,-0.4118231977 O,0,2.7390445672,0.0080081067,2.5580556117 C,0,2.7786518445,1.2077122738,3.3538571247 C,0,2.2965871176,2.3568244588,2.4950371483 H,0,2.3308717419,3.288496701,3.0637072688 H,0,2.9298109806,2.4669807231,1.6127199965 H,0,1.2689837881,2.1865745399,2.1704516787 H,0,2.136300732,1.089869214,4.2328696297 H,0,3.8039892199,1.3830966449,3.6956848128 H,0,3.0397838942,-0.7356865338,3.0911696449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5157 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9716 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.8885 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.092 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.4402 calculate D2E/DX2 analytically ! ! R11 R(10,18) 0.9632 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.095 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.5795 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4396 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.4905 calculate D2E/DX2 analytically ! ! A4 A(4,1,8) 110.0037 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 110.0368 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5555 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 110.4685 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 110.6389 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 110.4207 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 108.5529 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 108.1525 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 108.5338 calculate D2E/DX2 analytically ! ! A14 A(3,10,11) 109.9206 calculate D2E/DX2 analytically ! ! A15 A(3,10,18) 113.7723 calculate D2E/DX2 analytically ! ! A16 A(11,10,18) 109.1935 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 108.0695 calculate D2E/DX2 analytically ! ! A18 A(10,11,16) 109.7412 calculate D2E/DX2 analytically ! ! A19 A(10,11,17) 109.371 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 110.5104 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 110.7208 calculate D2E/DX2 analytically ! ! A22 A(16,11,17) 108.4175 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 110.0155 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 110.5193 calculate D2E/DX2 analytically ! ! A25 A(11,12,15) 110.5093 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 108.4572 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 108.5193 calculate D2E/DX2 analytically ! ! A28 A(14,12,15) 108.7628 calculate D2E/DX2 analytically ! ! A29 L(2,3,10,15,-1) 172.2934 calculate D2E/DX2 analytically ! ! A30 L(2,3,10,15,-2) 178.1508 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -176.8062 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -56.1151 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 62.4305 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 60.0309 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -179.7373 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -59.5604 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -60.9294 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 59.3025 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) 179.4793 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) -178.9261 calculate D2E/DX2 analytically ! ! D11 D(9,1,4,6) -58.6942 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,7) 61.4827 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) 110.7669 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,18) -127.0858 calculate D2E/DX2 analytically ! ! D15 D(3,10,11,12) -54.3046 calculate D2E/DX2 analytically ! ! D16 D(3,10,11,16) 66.2693 calculate D2E/DX2 analytically ! ! D17 D(3,10,11,17) -174.9159 calculate D2E/DX2 analytically ! ! D18 D(18,10,11,12) -179.7656 calculate D2E/DX2 analytically ! ! D19 D(18,10,11,16) -59.1917 calculate D2E/DX2 analytically ! ! D20 D(18,10,11,17) 59.6231 calculate D2E/DX2 analytically ! ! D21 D(10,11,12,13) -178.9857 calculate D2E/DX2 analytically ! ! D22 D(10,11,12,14) -59.2427 calculate D2E/DX2 analytically ! ! D23 D(10,11,12,15) 61.2005 calculate D2E/DX2 analytically ! ! D24 D(16,11,12,13) 60.9221 calculate D2E/DX2 analytically ! ! D25 D(16,11,12,14) -179.3349 calculate D2E/DX2 analytically ! ! D26 D(16,11,12,15) -58.8917 calculate D2E/DX2 analytically ! ! D27 D(17,11,12,13) -59.221 calculate D2E/DX2 analytically ! ! D28 D(17,11,12,14) 60.5219 calculate D2E/DX2 analytically ! ! D29 D(17,11,12,15) -179.0348 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139089 -0.001301 0.089640 2 8 0 0.100411 -0.218540 1.494516 3 1 0 1.011639 -0.225433 1.831504 4 6 0 -1.283956 0.088679 -0.424493 5 1 0 -1.812022 0.914994 0.055937 6 1 0 -1.293545 0.251313 -1.505072 7 1 0 -1.826463 -0.833722 -0.207512 8 1 0 0.681136 0.926189 -0.140379 9 1 0 0.669150 -0.822047 -0.411823 10 8 0 2.739045 0.008008 2.558056 11 6 0 2.778652 1.207712 3.353857 12 6 0 2.296587 2.356824 2.495037 13 1 0 2.330872 3.288497 3.063707 14 1 0 2.929811 2.466981 1.612720 15 1 0 1.268984 2.186575 2.170452 16 1 0 2.136301 1.089869 4.232870 17 1 0 3.803989 1.383097 3.695685 18 1 0 3.039784 -0.735687 3.091170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422099 0.000000 3 H 1.961037 0.971568 0.000000 4 C 1.515747 2.386096 3.233875 0.000000 5 H 2.155822 2.647983 3.525092 1.091999 0.000000 6 H 2.158556 3.340869 4.083369 1.092791 1.773708 7 H 2.155138 2.643519 3.547171 1.091888 1.768508 8 H 1.098617 2.078588 2.307333 2.154932 2.500900 9 H 1.098205 2.078898 2.346436 2.155042 3.064690 10 O 3.585098 2.853914 1.888466 5.008657 5.272137 11 C 4.368537 3.558696 2.737480 5.659766 5.660058 12 C 4.000186 3.529410 2.959632 5.146691 4.990867 13 H 4.946893 4.442592 3.950494 5.955951 5.643028 14 H 4.024961 3.902755 3.313056 5.249990 5.226588 15 H 3.223854 2.758084 2.449263 4.201477 3.947238 16 H 4.727141 3.654499 2.959973 5.864432 5.750357 17 H 5.324623 4.596398 3.722870 6.673723 6.708686 18 H 4.238223 3.384768 2.441411 5.633311 5.956292 6 7 8 9 10 6 H 0.000000 7 H 1.773405 0.000000 8 H 2.493434 3.064285 0.000000 9 H 2.489873 2.503990 1.769224 0.000000 10 O 5.729746 5.403770 3.515621 3.713979 0.000000 11 C 6.411449 6.169107 4.085158 4.769724 1.440194 12 C 5.772617 5.872214 3.406144 4.604738 2.390958 13 H 6.575305 6.706489 4.309094 5.633578 3.344233 14 H 5.697943 6.068775 3.240977 4.475161 2.641325 15 H 4.880704 4.935453 2.697049 4.009956 2.656589 16 H 6.737284 6.254653 4.611897 5.232698 2.082961 17 H 7.369781 7.200779 4.967531 5.617962 2.078263 18 H 6.393540 5.879734 4.332200 4.230641 0.963191 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 H 2.148106 1.092051 0.000000 14 H 2.154104 1.091600 1.771717 0.000000 15 H 2.153536 1.091013 1.771932 1.774271 0.000000 16 H 1.095064 2.156601 2.497751 3.064519 2.491700 17 H 1.094953 2.159158 2.489984 2.505541 3.065643 18 H 1.978382 3.235945 4.086240 3.529162 3.538794 16 17 18 16 H 0.000000 17 H 1.776439 0.000000 18 H 2.335041 2.332100 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 -1.837636 -0.083884 -0.471651 2 8 0 -1.029919 -0.550186 0.601904 3 1 0 -0.158278 -0.794920 0.249355 4 6 0 -3.169887 0.372332 0.089119 5 1 0 -3.024417 1.179045 0.810586 6 1 0 -3.820802 0.734240 -0.710585 7 1 0 -3.671649 -0.453021 0.598282 8 1 0 -1.343138 0.748913 -0.990189 9 1 0 -1.993554 -0.881656 -1.210097 10 8 0 1.616042 -1.037930 -0.349845 11 6 0 2.472942 -0.039729 0.236225 12 6 0 1.886070 1.321206 -0.070130 13 1 0 2.522681 2.105005 0.345755 14 1 0 1.812158 1.472034 -1.148730 15 1 0 0.890628 1.415281 0.366394 16 1 0 2.536088 -0.195590 1.318299 17 1 0 3.479095 -0.131670 -0.185824 18 1 0 1.973275 -1.912284 -0.161099 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3261197 1.1723073 1.0669988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2626321472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 252.2451181492 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.65D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391049/Gau-2122761.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -310.222153993 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 234 NOA= 26 NOB= 26 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.30819130D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=395185392. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.49D-15 1.75D-09 XBig12= 3.69D+01 1.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.49D-15 1.75D-09 XBig12= 2.89D+00 3.32D-01. 54 vectors produced by pass 2 Test12= 9.49D-15 1.75D-09 XBig12= 4.10D-02 1.78D-02. 54 vectors produced by pass 3 Test12= 9.49D-15 1.75D-09 XBig12= 8.88D-05 1.23D-03. 54 vectors produced by pass 4 Test12= 9.49D-15 1.75D-09 XBig12= 1.12D-07 3.46D-05. 26 vectors produced by pass 5 Test12= 9.49D-15 1.75D-09 XBig12= 1.13D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 9.49D-15 1.75D-09 XBig12= 7.03D-14 4.22D-08. 1 vectors produced by pass 7 Test12= 9.49D-15 1.75D-09 XBig12= 3.83D-17 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 303 with 57 vectors. Isotropic polarizability for W= 0.000000 64.43 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14759 -19.09477 -10.23120 -10.20058 -10.16673 Alpha occ. eigenvalues -- -10.14708 -1.04393 -0.99685 -0.76606 -0.73749 Alpha occ. eigenvalues -- -0.62793 -0.59854 -0.54122 -0.50466 -0.48044 Alpha occ. eigenvalues -- -0.45389 -0.42555 -0.39743 -0.39096 -0.38265 Alpha occ. eigenvalues -- -0.37520 -0.35883 -0.35446 -0.32000 -0.29831 Alpha occ. eigenvalues -- -0.25693 Alpha virt. eigenvalues -- -0.00935 0.01273 0.01997 0.03176 0.03891 Alpha virt. eigenvalues -- 0.04811 0.05192 0.06547 0.07320 0.07811 Alpha virt. eigenvalues -- 0.08630 0.09015 0.10253 0.11072 0.12472 Alpha virt. eigenvalues -- 0.13932 0.14418 0.15637 0.16187 0.16527 Alpha virt. eigenvalues -- 0.18274 0.18583 0.19417 0.20517 0.21268 Alpha virt. eigenvalues -- 0.21442 0.21923 0.22963 0.23476 0.24647 Alpha virt. eigenvalues -- 0.25305 0.25329 0.26693 0.27806 0.29510 Alpha virt. eigenvalues -- 0.31223 0.31952 0.33142 0.36317 0.37796 Alpha virt. eigenvalues -- 0.40099 0.41550 0.42551 0.44470 0.45880 Alpha virt. eigenvalues -- 0.47696 0.49429 0.49628 0.50888 0.51424 Alpha virt. eigenvalues -- 0.53803 0.57501 0.58193 0.58595 0.59318 Alpha virt. eigenvalues -- 0.60019 0.61603 0.62967 0.64202 0.65074 Alpha virt. eigenvalues -- 0.67133 0.68767 0.69464 0.71028 0.73144 Alpha virt. eigenvalues -- 0.73329 0.74518 0.78514 0.83371 0.84580 Alpha virt. eigenvalues -- 0.89546 0.90474 0.92650 0.93945 0.97643 Alpha virt. eigenvalues -- 0.99529 1.00611 1.03286 1.04147 1.04370 Alpha virt. eigenvalues -- 1.06598 1.08023 1.10474 1.12081 1.16204 Alpha virt. eigenvalues -- 1.18238 1.21904 1.22552 1.23065 1.24756 Alpha virt. eigenvalues -- 1.28235 1.28754 1.32785 1.34400 1.40250 Alpha virt. eigenvalues -- 1.44312 1.46049 1.46887 1.47217 1.52362 Alpha virt. eigenvalues -- 1.54028 1.55562 1.57003 1.64120 1.67584 Alpha virt. eigenvalues -- 1.72075 1.74291 1.75563 1.77209 1.77791 Alpha virt. eigenvalues -- 1.79155 1.80793 1.86049 1.96040 1.97109 Alpha virt. eigenvalues -- 2.01755 2.05055 2.08416 2.12244 2.14444 Alpha virt. eigenvalues -- 2.17620 2.17901 2.20177 2.21463 2.22965 Alpha virt. eigenvalues -- 2.24088 2.24522 2.28120 2.28501 2.31490 Alpha virt. eigenvalues -- 2.35391 2.36849 2.38698 2.39376 2.41009 Alpha virt. eigenvalues -- 2.44119 2.46012 2.46632 2.48837 2.49747 Alpha virt. eigenvalues -- 2.61894 2.67135 2.68350 2.69323 2.70384 Alpha virt. eigenvalues -- 2.71837 2.72318 2.75606 2.76892 2.82046 Alpha virt. eigenvalues -- 2.84250 2.85572 2.94984 3.06123 3.16984 Alpha virt. eigenvalues -- 3.19895 3.23847 3.25296 3.25684 3.26471 Alpha virt. eigenvalues -- 3.28241 3.31382 3.35703 3.37510 3.38883 Alpha virt. eigenvalues -- 3.41020 3.42427 3.42784 3.46157 3.47373 Alpha virt. eigenvalues -- 3.49204 3.50265 3.52992 3.56098 3.56511 Alpha virt. eigenvalues -- 3.62141 3.88591 3.93306 4.19257 4.21066 Alpha virt. eigenvalues -- 4.22260 4.23485 4.23853 4.25010 4.48077 Alpha virt. eigenvalues -- 4.50199 5.04418 5.06690 5.37532 5.43347 Alpha virt. eigenvalues -- 5.75197 5.85446 6.88126 6.92196 6.97446 Alpha virt. eigenvalues -- 7.00034 7.04760 7.06406 7.14170 7.20176 Alpha virt. eigenvalues -- 7.30436 7.39383 23.89052 23.92820 24.00679 Alpha virt. eigenvalues -- 24.03319 49.92164 49.98275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863088 0.250380 -0.041108 0.188525 -0.051302 -0.037843 2 O 0.250380 8.183793 0.281107 -0.113058 0.001721 0.009436 3 H -0.041108 0.281107 0.390826 0.021225 -0.000213 -0.000529 4 C 0.188525 -0.113058 0.021225 5.130164 0.423924 0.404171 5 H -0.051302 0.001721 -0.000213 0.423924 0.573607 -0.030227 6 H -0.037843 0.009436 -0.000529 0.404171 -0.030227 0.582682 7 H -0.039164 -0.000913 -0.000608 0.417779 -0.031875 -0.029663 8 H 0.457853 -0.049009 -0.007246 -0.067551 -0.009432 -0.002944 9 H 0.410036 -0.046501 -0.006448 -0.036028 0.009208 -0.003566 10 O -0.000403 0.027656 -0.061919 0.005070 -0.000010 0.000050 11 C -0.008377 0.007045 0.013073 -0.000520 -0.000401 0.000076 12 C 0.004643 -0.009440 -0.009545 -0.000328 0.000811 -0.000077 13 H 0.000444 0.000094 0.000241 -0.000003 -0.000001 -0.000000 14 H -0.000788 -0.000528 0.000346 -0.000127 -0.000008 0.000001 15 H -0.001361 0.009084 -0.000442 -0.000857 0.000125 0.000007 16 H 0.000275 -0.002158 0.003321 -0.000179 0.000000 -0.000000 17 H -0.000143 -0.000036 -0.000449 -0.000004 0.000000 0.000000 18 H -0.000267 -0.002700 0.003490 0.000178 0.000002 -0.000002 7 8 9 10 11 12 1 C -0.039164 0.457853 0.410036 -0.000403 -0.008377 0.004643 2 O -0.000913 -0.049009 -0.046501 0.027656 0.007045 -0.009440 3 H -0.000608 -0.007246 -0.006448 -0.061919 0.013073 -0.009545 4 C 0.417779 -0.067551 -0.036028 0.005070 -0.000520 -0.000328 5 H -0.031875 -0.009432 0.009208 -0.000010 -0.000401 0.000811 6 H -0.029663 -0.002944 -0.003566 0.000050 0.000076 -0.000077 7 H 0.567004 0.008670 -0.009694 -0.000013 0.000035 -0.000122 8 H 0.008670 0.649106 -0.063700 0.000395 0.001076 0.000404 9 H -0.009694 -0.063700 0.656486 0.000069 0.000724 -0.000063 10 O -0.000013 0.000395 0.000069 8.305807 0.165507 -0.087109 11 C 0.000035 0.001076 0.000724 0.165507 4.873966 0.196037 12 C -0.000122 0.000404 -0.000063 -0.087109 0.196037 5.144277 13 H 0.000000 0.000014 -0.000001 0.008544 -0.022817 0.387704 14 H 0.000001 0.000319 -0.000054 -0.000858 -0.050991 0.428057 15 H -0.000036 -0.002281 0.000539 -0.000094 -0.041149 0.417430 16 H 0.000000 -0.000007 -0.000019 -0.059847 0.449076 -0.053649 17 H -0.000000 -0.000011 0.000009 -0.038612 0.432543 -0.048691 18 H -0.000003 -0.000364 0.000152 0.244499 -0.008471 0.011569 13 14 15 16 17 18 1 C 0.000444 -0.000788 -0.001361 0.000275 -0.000143 -0.000267 2 O 0.000094 -0.000528 0.009084 -0.002158 -0.000036 -0.002700 3 H 0.000241 0.000346 -0.000442 0.003321 -0.000449 0.003490 4 C -0.000003 -0.000127 -0.000857 -0.000179 -0.000004 0.000178 5 H -0.000001 -0.000008 0.000125 0.000000 0.000000 0.000002 6 H -0.000000 0.000001 0.000007 -0.000000 0.000000 -0.000002 7 H 0.000000 0.000001 -0.000036 0.000000 -0.000000 -0.000003 8 H 0.000014 0.000319 -0.002281 -0.000007 -0.000011 -0.000364 9 H -0.000001 -0.000054 0.000539 -0.000019 0.000009 0.000152 10 O 0.008544 -0.000858 -0.000094 -0.059847 -0.038612 0.244499 11 C -0.022817 -0.050991 -0.041149 0.449076 0.432543 -0.008471 12 C 0.387704 0.428057 0.417430 -0.053649 -0.048691 0.011569 13 H 0.565583 -0.026460 -0.023329 -0.002904 -0.003990 -0.000545 14 H -0.026460 0.555521 -0.031385 0.008226 -0.008248 -0.000159 15 H -0.023329 -0.031385 0.527474 -0.008136 0.007787 0.000444 16 H -0.002904 0.008226 -0.008136 0.616234 -0.054864 -0.004302 17 H -0.003990 -0.008248 0.007787 -0.054864 0.619310 -0.005989 18 H -0.000545 -0.000159 0.000444 -0.004302 -0.005989 0.483154 Mulliken charges: 1 1 C 0.005511 2 O -0.545973 3 H 0.414878 4 C -0.372381 5 H 0.114069 6 H 0.108428 7 H 0.118601 8 H 0.084707 9 H 0.088853 10 O -0.508733 11 C -0.006432 12 C -0.381909 13 H 0.117428 14 H 0.127137 15 H 0.146181 16 H 0.108932 17 H 0.101386 18 H 0.279313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179072 2 O -0.131095 4 C -0.031282 10 O -0.229419 11 C 0.203887 12 C 0.008838 APT charges: 1 1 C 0.544942 2 O -0.754197 3 H 0.400572 4 C 0.045070 5 H -0.015715 6 H -0.019093 7 H -0.015922 8 H -0.083603 9 H -0.086994 10 O -0.681103 11 C 0.517800 12 C 0.018805 13 H -0.003851 14 H -0.002551 15 H 0.012281 16 H -0.057551 17 H -0.066239 18 H 0.247348 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.374345 2 O -0.353625 4 C -0.005659 10 O -0.433755 11 C 0.394010 12 C 0.024684 Electronic spatial extent (au): = 1140.8499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6588 Y= -0.1032 Z= -0.7009 Tot= 2.7516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4381 YY= -37.0931 ZZ= -42.6251 XY= -3.0326 XZ= 3.5185 YZ= 0.2336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6140 YY= 0.9590 ZZ= -4.5730 XY= -3.0326 XZ= 3.5185 YZ= 0.2336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9177 YYY= -16.4995 ZZZ= 0.1416 XYY= 11.8790 XXY= -7.5220 XXZ= 0.1118 XZZ= 2.8117 YZZ= -0.4016 YYZ= 0.0952 XYZ= -2.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1188.9504 YYYY= -196.6151 ZZZZ= -105.6841 XXXY= -16.1251 XXXZ= 3.2050 YYYX= -26.1381 YYYZ= 4.3083 ZZZX= 0.6897 ZZZY= -1.0088 XXYY= -221.3084 XXZZ= -222.8373 YYZZ= -54.2033 XXYZ= -0.3773 YYXZ= 0.8173 ZZXY= -2.0439 N-N= 2.522451181492D+02 E-N=-1.230007653080D+03 KE= 3.089305674801D+02 Exact polarizability: 72.496 -0.738 62.543 1.150 -0.059 58.252 Approx polarizability: 84.204 -0.161 82.543 1.527 -0.167 81.626 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 --- -1.6638 0.0008 0.0009 0.0011 1.9770 5.4089 Low frequencies --- 32.3317 37.8517 44.8958 Diagonal vibrational polarizability: 95.5229793 87.8832617 74.0115573 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 -- 32.3311 37.8455 44.8892 Red. masses -- 2.6272 1.9007 2.0912 Frc consts -- 0.0016 0.0016 0.0025 IR Inten -- 0.3712 5.3354 5.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 -0.09 -0.07 -0.03 -0.05 -0.15 -0.01 2 8 0.02 -0.13 -0.01 0.04 0.03 -0.08 0.01 0.13 0.06 3 1 0.01 -0.15 -0.01 0.01 0.03 -0.15 0.00 0.08 0.08 4 6 0.15 0.21 0.01 -0.01 0.01 0.10 -0.02 0.00 -0.06 5 1 0.35 0.28 -0.11 0.10 0.09 -0.02 0.02 0.20 -0.30 6 1 0.16 0.21 0.01 -0.11 -0.08 0.14 -0.07 -0.23 -0.12 7 1 0.04 0.37 0.16 0.05 0.07 0.26 0.02 0.14 0.20 8 1 0.15 -0.27 -0.15 -0.14 -0.14 -0.18 -0.08 -0.29 -0.27 9 1 -0.16 -0.17 0.09 -0.20 -0.15 0.08 -0.10 -0.35 0.21 10 8 0.03 -0.02 -0.01 0.03 0.02 -0.07 -0.04 0.04 -0.05 11 6 -0.06 0.06 0.00 -0.07 -0.01 0.14 0.05 -0.04 -0.07 12 6 -0.19 0.01 0.03 0.09 0.01 -0.04 0.05 0.01 0.14 13 1 -0.26 0.06 0.03 0.02 -0.01 0.12 0.10 -0.05 0.15 14 1 -0.21 0.01 0.03 0.39 -0.00 -0.07 -0.07 0.12 0.16 15 1 -0.19 -0.09 0.04 -0.02 0.07 -0.32 0.09 -0.03 0.25 16 1 -0.04 0.04 -0.00 -0.37 0.01 0.16 0.19 -0.14 -0.09 17 1 -0.05 0.16 -0.00 0.04 -0.08 0.42 -0.00 -0.02 -0.21 18 1 0.12 0.01 -0.03 -0.03 0.01 -0.01 -0.04 0.01 -0.18 4 5 6 A A A Frequencies -- 82.1908 85.7089 164.9192 Red. masses -- 4.3278 3.2905 3.6520 Frc consts -- 0.0172 0.0142 0.0585 IR Inten -- 3.7711 3.2391 4.2224 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.08 0.03 0.12 -0.06 0.08 -0.08 0.02 0.07 2 8 0.18 0.22 0.09 -0.06 -0.13 0.18 -0.15 0.02 0.15 3 1 0.11 0.02 0.06 -0.01 -0.08 0.26 -0.18 -0.09 0.17 4 6 0.07 -0.10 -0.05 0.06 0.02 -0.11 -0.13 0.06 -0.07 5 1 -0.08 -0.07 -0.05 0.01 -0.01 -0.08 -0.20 0.05 -0.06 6 1 0.07 -0.19 -0.09 0.21 0.07 -0.21 -0.01 0.08 -0.16 7 1 0.15 -0.16 -0.07 -0.07 0.04 -0.21 -0.23 0.07 -0.15 8 1 0.07 0.13 0.03 0.24 -0.08 0.16 -0.01 0.00 0.11 9 1 0.32 0.03 0.05 0.17 -0.04 0.04 -0.02 0.01 0.08 10 8 -0.02 -0.08 -0.14 -0.15 0.11 -0.10 0.27 -0.05 -0.13 11 6 -0.18 -0.05 0.05 -0.09 -0.01 0.02 0.09 0.01 0.02 12 6 -0.22 -0.07 0.02 0.14 0.07 -0.06 -0.02 -0.05 -0.02 13 1 -0.32 -0.05 0.14 0.16 -0.02 0.07 -0.24 0.02 0.18 14 1 -0.07 -0.04 0.01 0.35 0.10 -0.07 0.20 0.02 -0.03 15 1 -0.29 -0.14 -0.12 0.07 0.19 -0.24 -0.14 -0.22 -0.24 16 1 -0.36 -0.09 0.06 -0.27 -0.02 0.03 -0.04 -0.01 0.02 17 1 -0.11 0.03 0.22 -0.05 -0.14 0.17 0.16 0.15 0.16 18 1 0.03 -0.06 -0.14 -0.16 0.07 -0.25 0.42 -0.01 -0.24 7 8 9 A A A Frequencies -- 252.2812 262.3619 335.1102 Red. masses -- 1.1385 1.1800 1.1228 Frc consts -- 0.0427 0.0479 0.0743 IR Inten -- 1.0496 4.3210 104.1705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.02 2 8 0.03 0.06 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 3 1 0.01 0.01 -0.01 0.00 -0.03 -0.00 0.06 0.17 -0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 5 1 0.14 -0.36 0.38 0.01 0.02 -0.02 -0.03 0.02 -0.02 6 1 0.21 0.54 0.08 -0.03 -0.06 0.02 0.03 0.01 -0.05 7 1 -0.30 -0.08 -0.43 0.06 -0.01 0.05 -0.05 0.02 -0.03 8 1 -0.05 -0.12 -0.12 0.00 0.02 0.00 0.01 -0.01 0.03 9 1 -0.06 -0.14 0.07 0.01 0.02 -0.02 0.00 -0.00 0.02 10 8 -0.01 -0.00 0.01 -0.05 -0.01 0.07 0.03 -0.01 -0.06 11 6 0.00 0.00 -0.01 0.03 0.00 -0.06 0.00 0.00 -0.03 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 13 1 -0.02 -0.00 0.05 -0.30 -0.02 0.51 -0.04 -0.01 0.12 14 1 0.04 0.03 0.00 0.45 0.30 0.01 0.06 0.10 0.03 15 1 -0.02 -0.02 -0.03 -0.21 -0.25 -0.41 -0.03 -0.03 -0.03 16 1 0.02 0.00 -0.01 0.15 0.02 -0.07 -0.01 -0.02 -0.04 17 1 -0.00 -0.00 -0.02 -0.02 -0.01 -0.17 0.01 0.02 -0.02 18 1 0.00 0.00 -0.01 0.04 -0.00 -0.06 -0.49 -0.03 0.82 10 11 12 A A A Frequencies -- 422.1739 435.4514 711.7124 Red. masses -- 2.5531 2.7171 1.0471 Frc consts -- 0.2681 0.3036 0.3125 IR Inten -- 2.3346 6.6795 114.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.05 -0.00 0.18 -0.00 -0.01 -0.00 2 8 -0.00 -0.00 -0.00 0.23 -0.08 -0.05 -0.01 -0.03 -0.00 3 1 0.07 0.21 0.03 0.15 -0.01 -0.31 0.32 0.90 0.16 4 6 0.01 -0.00 0.00 -0.17 0.07 -0.07 -0.00 0.00 0.00 5 1 0.03 -0.01 0.01 -0.42 0.20 -0.16 0.05 -0.00 -0.00 6 1 0.00 0.01 0.01 0.15 -0.02 -0.37 -0.00 0.02 0.01 7 1 0.01 -0.00 -0.00 -0.43 0.18 -0.16 -0.03 0.03 0.01 8 1 0.01 -0.01 -0.00 -0.12 0.02 0.14 -0.01 0.02 0.04 9 1 0.01 -0.00 -0.01 -0.11 0.03 0.14 0.03 0.01 -0.04 10 8 -0.04 0.22 -0.02 -0.02 0.01 0.03 0.01 -0.02 0.01 11 6 0.15 -0.04 0.09 0.00 -0.00 0.01 -0.02 -0.02 -0.00 12 6 -0.06 -0.19 -0.04 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 13 1 -0.36 0.11 -0.16 -0.01 0.00 -0.01 0.02 -0.04 0.03 14 1 -0.08 -0.45 -0.07 0.00 -0.02 -0.01 0.02 0.04 -0.00 15 1 -0.12 -0.47 -0.12 -0.01 -0.02 -0.01 -0.01 0.09 -0.01 16 1 0.14 -0.09 0.08 0.02 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.13 -0.08 0.06 -0.01 -0.02 -0.02 -0.01 0.03 -0.00 18 1 -0.35 0.08 -0.08 0.07 0.00 -0.17 0.07 -0.04 -0.17 13 14 15 A A A Frequencies -- 818.4778 826.9024 889.6296 Red. masses -- 1.0848 1.0856 2.4423 Frc consts -- 0.4282 0.4373 1.1388 IR Inten -- 0.1570 0.3438 21.9036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.03 -0.08 -0.02 -0.02 -0.04 -0.01 0.03 0.06 0.02 4 6 -0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.44 0.06 -0.20 0.02 0.00 -0.01 -0.01 -0.00 0.01 6 1 0.07 0.17 0.02 0.01 0.01 -0.00 -0.02 0.00 0.01 7 1 -0.30 0.29 0.24 -0.01 0.01 0.01 0.01 -0.00 -0.00 8 1 -0.23 0.28 0.33 -0.01 0.01 0.01 0.01 -0.00 -0.01 9 1 0.38 0.12 -0.28 0.02 0.01 -0.01 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.10 -0.15 -0.07 11 6 0.00 0.00 -0.00 -0.03 -0.00 0.06 0.16 0.01 0.10 12 6 0.00 0.00 -0.00 -0.02 -0.00 0.04 0.02 0.21 0.02 13 1 -0.01 0.01 0.00 0.10 0.01 -0.16 -0.41 0.67 -0.21 14 1 -0.02 0.01 0.00 0.32 -0.36 -0.04 -0.11 -0.16 -0.03 15 1 0.01 -0.03 0.01 -0.12 0.36 -0.28 -0.08 -0.16 -0.10 16 1 -0.02 0.01 0.00 0.41 -0.28 -0.02 0.09 -0.18 0.06 17 1 0.01 -0.02 0.02 -0.18 0.30 -0.36 0.11 -0.18 0.05 18 1 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.09 -0.16 -0.08 16 17 18 A A A Frequencies -- 900.0320 1034.9944 1053.4010 Red. masses -- 2.2436 2.7490 2.8432 Frc consts -- 1.0708 1.7350 1.8589 IR Inten -- 11.0037 92.3118 58.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.16 0.02 -0.01 -0.00 0.27 -0.10 -0.04 2 8 -0.12 0.06 -0.11 -0.01 -0.00 -0.01 -0.08 0.05 -0.11 3 1 -0.10 0.07 -0.08 0.07 0.13 0.08 0.08 -0.11 0.40 4 6 0.20 -0.08 0.04 -0.01 0.01 0.02 -0.15 0.03 0.17 5 1 -0.12 0.11 -0.12 -0.05 0.02 0.01 -0.44 0.19 0.06 6 1 0.68 -0.22 -0.42 0.01 -0.01 -0.01 0.12 -0.03 -0.09 7 1 -0.15 0.02 -0.14 -0.04 0.01 -0.00 -0.47 0.16 0.06 8 1 -0.20 0.06 0.08 0.01 -0.01 -0.01 0.23 -0.09 -0.09 9 1 -0.21 0.07 0.09 0.02 -0.00 -0.01 0.24 -0.08 -0.08 10 8 0.00 -0.00 -0.00 -0.10 -0.08 -0.06 0.01 0.01 -0.00 11 6 0.00 -0.00 0.00 -0.04 0.27 -0.02 0.01 -0.02 0.00 12 6 -0.00 0.00 -0.00 0.14 -0.16 0.08 -0.02 0.01 -0.01 13 1 -0.01 0.01 0.00 -0.05 0.04 -0.02 0.02 -0.03 0.01 14 1 -0.01 0.01 0.00 0.08 -0.42 0.05 -0.01 0.06 -0.00 15 1 -0.00 0.00 0.00 0.09 -0.41 0.03 -0.01 0.07 -0.00 16 1 -0.00 0.00 0.00 -0.10 0.21 -0.03 0.00 -0.02 0.01 17 1 0.01 -0.00 0.01 -0.07 0.20 -0.04 0.02 -0.01 0.02 18 1 0.00 -0.01 -0.01 0.48 0.22 0.26 -0.06 -0.02 -0.00 19 20 21 A A A Frequencies -- 1085.5897 1114.9077 1179.7145 Red. masses -- 1.7762 2.1921 1.5246 Frc consts -- 1.2333 1.6054 1.2501 IR Inten -- 15.6261 27.8885 3.1524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.08 -0.07 0.22 0.06 0.16 0.03 2 8 -0.00 0.00 -0.00 -0.07 0.04 -0.12 -0.02 -0.05 -0.01 3 1 -0.02 -0.04 -0.04 -0.14 0.09 -0.31 0.01 0.00 0.02 4 6 0.00 0.00 -0.01 -0.04 0.03 -0.11 -0.04 -0.10 -0.02 5 1 0.03 -0.02 0.00 0.26 -0.20 0.10 0.32 -0.00 -0.19 6 1 -0.03 0.01 0.02 -0.43 0.13 0.27 0.07 0.21 0.03 7 1 0.03 -0.01 0.01 0.33 -0.06 0.11 -0.23 0.17 0.22 8 1 0.01 -0.01 0.01 0.25 -0.14 0.24 -0.17 -0.04 -0.52 9 1 0.01 -0.00 0.01 0.25 -0.10 0.21 0.05 -0.26 0.49 10 8 -0.06 -0.07 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.01 11 6 0.14 0.11 0.10 -0.01 -0.01 -0.01 0.01 0.00 -0.02 12 6 -0.08 -0.06 -0.05 0.01 0.00 0.00 -0.01 -0.00 0.02 13 1 0.27 -0.43 0.14 -0.03 0.04 -0.01 0.02 0.00 -0.03 14 1 0.09 0.30 -0.01 -0.01 -0.02 0.00 0.04 -0.04 0.00 15 1 0.04 0.27 0.12 0.00 -0.02 -0.01 -0.02 0.04 -0.03 16 1 0.13 0.29 0.12 -0.01 -0.02 -0.01 -0.08 -0.03 -0.02 17 1 0.14 0.29 0.07 -0.02 -0.02 -0.01 0.05 0.03 0.06 18 1 -0.36 -0.24 -0.23 0.04 0.02 0.01 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 1181.1424 1269.9977 1299.0395 Red. masses -- 1.4970 1.2490 1.1097 Frc consts -- 1.2305 1.1870 1.1033 IR Inten -- 3.5125 80.6425 0.5891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 2 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.01 3 1 0.01 0.03 -0.00 0.04 0.01 0.08 -0.00 0.01 -0.01 4 6 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.01 5 1 0.04 0.01 -0.03 0.01 -0.01 0.01 0.20 -0.00 -0.14 6 1 0.02 0.03 0.00 -0.02 0.00 0.00 0.05 0.11 0.01 7 1 -0.04 0.03 0.03 0.03 -0.01 -0.00 -0.17 0.10 0.15 8 1 -0.02 -0.01 -0.08 -0.06 0.03 -0.01 0.59 -0.24 0.15 9 1 0.01 -0.04 0.08 -0.01 0.00 0.01 -0.57 0.26 -0.16 10 8 0.03 0.00 -0.04 -0.05 0.02 -0.03 -0.00 -0.00 0.00 11 6 -0.09 -0.01 0.14 0.08 -0.01 0.05 0.00 0.00 0.00 12 6 0.06 0.00 -0.09 -0.07 -0.01 -0.04 0.00 -0.00 -0.01 13 1 -0.13 0.00 0.19 0.08 -0.16 0.02 -0.01 0.00 0.01 14 1 -0.25 0.26 -0.02 0.06 0.21 -0.02 -0.01 0.03 -0.00 15 1 0.14 -0.27 0.19 -0.01 0.22 0.06 0.02 -0.00 0.02 16 1 0.50 0.19 0.14 0.04 -0.31 0.01 -0.01 -0.08 -0.01 17 1 -0.34 -0.19 -0.40 0.04 -0.34 0.02 0.01 0.05 0.01 18 1 0.02 0.01 0.02 0.60 0.36 0.37 0.03 0.02 0.02 25 26 27 A A A Frequencies -- 1303.2388 1334.1816 1403.9193 Red. masses -- 1.1145 1.1296 1.2358 Frc consts -- 1.1153 1.1847 1.4351 IR Inten -- 0.1471 51.7374 4.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.05 -0.02 0.01 -0.00 2 8 0.00 0.00 -0.00 0.01 0.00 -0.04 0.01 0.00 -0.01 3 1 0.01 0.00 0.02 0.22 -0.20 0.64 0.05 -0.04 0.12 4 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.06 -0.12 0.04 0.05 5 1 0.02 -0.00 -0.01 0.11 -0.11 0.06 0.53 -0.02 -0.03 6 1 0.00 0.01 0.00 -0.11 0.04 0.03 0.41 -0.11 -0.43 7 1 -0.01 0.01 0.02 0.14 -0.01 0.07 0.40 -0.34 -0.07 8 1 0.05 -0.02 0.01 -0.40 0.18 -0.03 0.12 -0.06 0.03 9 1 -0.07 0.03 -0.02 -0.44 0.17 -0.06 0.12 -0.05 0.03 10 8 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.05 -0.00 0.07 0.01 0.00 0.00 -0.00 0.01 -0.00 13 1 0.07 -0.00 -0.11 -0.00 0.01 0.01 0.02 -0.02 0.01 14 1 0.18 -0.19 0.03 -0.05 -0.01 0.00 0.00 -0.02 -0.00 15 1 -0.11 0.17 -0.12 -0.00 -0.02 -0.02 -0.00 -0.03 0.00 16 1 0.08 0.64 0.07 0.01 0.02 0.00 0.00 0.00 0.00 17 1 -0.08 -0.63 -0.08 -0.00 0.05 0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.07 -0.03 -0.01 -0.01 -0.00 0.00 28 29 30 A A A Frequencies -- 1408.3184 1446.6601 1473.5653 Red. masses -- 1.2223 1.3995 1.3792 Frc consts -- 1.4283 1.7257 1.7645 IR Inten -- 2.3013 7.7222 7.1042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.14 0.05 0.02 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.06 3 1 -0.01 -0.01 -0.01 0.02 0.00 0.05 0.22 -0.19 0.60 4 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.05 -0.02 -0.00 5 1 0.02 -0.00 0.00 -0.02 0.01 -0.01 -0.07 0.06 -0.07 6 1 0.02 -0.01 -0.02 -0.02 0.00 0.02 -0.10 -0.01 0.12 7 1 0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.13 0.03 -0.10 8 1 -0.00 -0.00 -0.00 0.05 -0.02 0.03 0.40 -0.21 0.15 9 1 0.01 -0.00 0.00 0.04 -0.03 0.03 0.41 -0.15 0.14 10 8 -0.02 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 -0.00 11 6 0.00 -0.05 -0.00 0.02 -0.15 0.01 -0.01 0.02 -0.00 12 6 0.05 -0.11 0.03 -0.01 0.08 -0.00 0.00 -0.01 0.00 13 1 -0.36 0.38 -0.23 0.17 -0.14 0.13 0.01 0.01 -0.04 14 1 -0.15 0.46 0.11 -0.06 -0.25 -0.05 -0.02 0.05 0.01 15 1 0.00 0.46 -0.18 -0.05 -0.22 -0.04 -0.01 -0.00 -0.04 16 1 0.03 0.27 0.04 0.10 0.54 0.11 0.02 -0.05 -0.01 17 1 0.04 0.26 0.02 0.13 0.54 0.08 -0.01 -0.05 0.02 18 1 0.09 0.06 0.06 0.28 0.18 0.18 -0.06 -0.03 -0.01 31 32 33 A A A Frequencies -- 1482.8823 1486.9374 1500.2550 Red. masses -- 1.0399 1.0382 1.0469 Frc consts -- 1.3473 1.3524 1.3884 IR Inten -- 6.0743 6.5964 3.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.01 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.01 0.00 0.02 -0.00 -0.02 0.01 0.01 -0.01 0.02 4 6 -0.02 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.05 5 1 -0.38 0.24 -0.23 0.01 0.01 -0.01 -0.19 -0.38 0.44 6 1 0.25 0.66 0.09 -0.01 -0.01 0.01 0.22 -0.05 -0.23 7 1 0.41 -0.14 0.22 -0.01 -0.01 -0.02 0.09 0.29 0.54 8 1 -0.02 0.01 0.04 0.01 -0.00 0.01 0.07 -0.16 -0.19 9 1 0.04 -0.01 -0.02 0.01 -0.01 0.01 0.18 0.11 -0.16 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.03 -0.00 -0.03 0.00 0.00 0.00 13 1 -0.00 -0.00 0.01 -0.34 -0.05 0.60 0.02 -0.02 0.02 14 1 -0.01 -0.00 0.00 -0.28 -0.43 -0.06 -0.06 -0.01 0.00 15 1 -0.00 0.01 -0.00 0.10 0.48 0.06 -0.02 0.00 -0.05 16 1 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.00 17 1 0.00 -0.00 0.00 0.03 -0.06 0.04 0.01 -0.01 0.02 18 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1506.1758 1524.1857 1527.3327 Red. masses -- 1.0485 1.0892 1.0876 Frc consts -- 1.4014 1.4909 1.4948 IR Inten -- 5.1346 0.7688 2.3166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.01 0.01 -0.07 2 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 1 0.02 -0.02 0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 5 1 -0.03 -0.05 0.06 -0.03 -0.06 0.07 -0.07 -0.11 0.14 6 1 0.03 -0.00 -0.03 0.04 -0.01 -0.04 0.07 -0.02 -0.08 7 1 0.02 0.04 0.07 0.01 0.05 0.08 0.01 0.10 0.16 8 1 0.01 0.03 0.06 0.03 0.15 0.24 0.08 0.30 0.51 9 1 0.00 -0.05 0.05 -0.10 -0.18 0.20 -0.20 -0.37 0.42 10 8 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 11 6 0.02 -0.03 0.00 -0.06 0.01 -0.04 0.03 0.00 0.02 12 6 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 13 1 -0.25 0.19 -0.02 -0.09 0.07 -0.03 0.08 -0.06 0.02 14 1 0.55 -0.06 -0.06 0.20 -0.01 -0.02 -0.18 0.02 0.02 15 1 0.24 0.05 0.57 0.08 0.00 0.20 -0.08 0.00 -0.18 16 1 -0.28 0.10 0.03 0.59 -0.02 -0.06 -0.24 -0.01 0.02 17 1 -0.09 0.11 -0.25 0.21 -0.05 0.56 -0.09 -0.01 -0.23 18 1 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 2966.6122 2987.1079 3004.2836 Red. masses -- 1.0551 1.1067 1.0556 Frc consts -- 5.4710 5.8182 5.6133 IR Inten -- 64.5200 56.8008 60.1303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 -0.09 -0.02 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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 5 1 0.00 0.01 0.00 -0.02 -0.07 -0.06 -0.00 -0.00 -0.00 6 1 0.03 -0.02 0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 7 1 -0.01 -0.02 0.01 -0.04 -0.07 0.04 0.00 0.00 -0.00 8 1 0.35 0.59 -0.33 0.30 0.47 -0.30 -0.00 -0.00 0.00 9 1 -0.10 -0.48 -0.41 0.09 0.56 0.51 -0.00 -0.01 -0.01 10 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.03 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 14 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.03 15 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 0.01 16 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.10 0.69 17 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.64 -0.06 -0.30 18 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 40 41 42 A A A Frequencies -- 3028.7682 3035.0616 3037.1576 Red. masses -- 1.0345 1.0638 1.0773 Frc consts -- 5.5911 5.7738 5.8550 IR Inten -- 23.6703 15.8945 29.6882 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 6 -0.04 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.09 -0.42 -0.37 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.36 -0.20 0.45 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.24 0.43 -0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 9 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.03 -0.00 0.05 0.04 0.00 -0.06 12 6 -0.00 -0.00 -0.00 -0.01 0.04 -0.02 -0.02 0.03 0.00 13 1 0.00 0.00 0.00 -0.27 -0.32 -0.18 -0.23 -0.28 -0.15 14 1 -0.00 0.00 -0.00 0.03 -0.07 0.54 0.02 -0.04 0.29 15 1 -0.00 0.00 0.00 0.31 -0.02 -0.14 0.41 -0.03 -0.18 16 1 -0.00 0.00 -0.01 -0.02 0.07 -0.43 0.03 -0.08 0.52 17 1 -0.00 0.00 0.00 0.39 -0.04 -0.17 -0.48 0.05 0.20 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3092.3063 3096.9069 3101.0440 Red. masses -- 1.1013 1.1030 1.1015 Frc consts -- 6.2047 6.2329 6.2412 IR Inten -- 33.5319 36.2568 25.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.03 0.01 -0.09 -0.03 -0.09 -0.00 0.00 0.00 -0.00 5 1 0.07 0.38 0.32 0.09 0.47 0.43 -0.00 -0.00 -0.00 6 1 0.47 -0.26 0.57 -0.05 0.01 -0.06 0.01 -0.00 0.01 7 1 -0.17 -0.27 0.15 0.34 0.56 -0.35 -0.01 -0.01 0.01 8 1 -0.02 -0.02 0.02 0.05 0.07 -0.04 -0.00 -0.01 0.00 9 1 0.01 0.04 0.04 0.01 0.07 0.06 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.07 13 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.45 0.55 0.28 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.03 -0.09 0.60 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.14 -0.02 -0.08 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.10 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3110.7850 3660.9949 3834.5594 Red. masses -- 1.1038 1.0677 1.0665 Frc consts -- 6.2931 8.4315 9.2391 IR Inten -- 18.4868 539.6158 40.4206 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 -0.06 0.02 0.02 -0.00 0.00 0.00 3 1 -0.00 0.00 0.00 0.90 -0.26 -0.35 0.03 -0.01 -0.01 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 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 -0.01 0.01 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 10 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.01 11 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.07 -0.01 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.13 0.17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.06 -0.49 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.74 -0.07 -0.32 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.12 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.36 0.91 -0.19 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 92.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 285.284076 1539.477865 1691.418272 X 0.999964 0.001848 0.008225 Y -0.001829 0.999996 -0.002324 Z -0.008229 0.002309 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30361 0.05626 0.05121 Rotational constants (GHZ): 6.32612 1.17231 1.06700 Zero-point vibrational energy 423920.9 (Joules/Mol) 101.31953 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.52 54.45 64.59 118.25 123.32 (Kelvin) 237.28 362.98 377.48 482.15 607.41 626.52 1024.00 1177.61 1189.73 1279.98 1294.95 1489.13 1515.61 1561.92 1604.10 1697.35 1699.40 1827.24 1869.03 1875.07 1919.59 2019.93 2026.26 2081.42 2120.13 2133.54 2139.37 2158.53 2167.05 2192.96 2197.49 4268.29 4297.78 4322.49 4357.72 4366.78 4369.79 4449.14 4455.76 4461.71 4475.73 5267.36 5517.08 Zero-point correction= 0.161463 (Hartree/Particle) Thermal correction to Energy= 0.171530 Thermal correction to Enthalpy= 0.172474 Thermal correction to Gibbs Free Energy= 0.124187 Sum of electronic and zero-point Energies= -310.060691 Sum of electronic and thermal Energies= -310.050624 Sum of electronic and thermal Enthalpies= -310.049680 Sum of electronic and thermal Free Energies= -310.097967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.636 31.756 101.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.472 Rotational 0.889 2.981 28.098 Vibrational 105.859 25.794 34.058 Vibration 1 0.594 1.983 5.681 Vibration 2 0.594 1.982 5.369 Vibration 3 0.595 1.979 5.031 Vibration 4 0.600 1.961 3.838 Vibration 5 0.601 1.959 3.756 Vibration 6 0.623 1.886 2.493 Vibration 7 0.664 1.759 1.715 Vibration 8 0.670 1.742 1.646 Vibration 9 0.716 1.605 1.235 Vibration 10 0.785 1.422 0.885 Vibration 11 0.796 1.393 0.841 Q Log10(Q) Ln(Q) Total Bot 0.755064D-57 -57.122016 -131.528303 Total V=0 0.139869D+18 17.145721 39.479482 Vib (Bot) 0.704626D-70 -70.152041 -161.531044 Vib (Bot) 1 0.640296D+01 0.806381 1.856760 Vib (Bot) 2 0.546793D+01 0.737823 1.698901 Vib (Bot) 3 0.460734D+01 0.663451 1.527651 Vib (Bot) 4 0.250481D+01 0.398775 0.918213 Vib (Bot) 5 0.240063D+01 0.380324 0.875729 Vib (Bot) 6 0.122396D+01 0.087769 0.202095 Vib (Bot) 7 0.772788D+00 -0.111940 -0.257751 Vib (Bot) 8 0.739456D+00 -0.131088 -0.301841 Vib (Bot) 9 0.555804D+00 -0.255078 -0.587339 Vib (Bot) 10 0.415225D+00 -0.381717 -0.878936 Vib (Bot) 11 0.398426D+00 -0.399653 -0.920235 Vib (V=0) 0.130526D+05 4.115696 9.476741 Vib (V=0) 1 0.692245D+01 0.840260 1.934770 Vib (V=0) 2 0.599075D+01 0.777481 1.790216 Vib (V=0) 3 0.513439D+01 0.710489 1.635962 Vib (V=0) 4 0.305423D+01 0.484901 1.116527 Vib (V=0) 5 0.295214D+01 0.470137 1.082531 Vib (V=0) 6 0.182215D+01 0.260585 0.600019 Vib (V=0) 7 0.142044D+01 0.152421 0.350963 Vib (V=0) 8 0.139263D+01 0.143837 0.331197 Vib (V=0) 9 0.124761D+01 0.096078 0.221229 Vib (V=0) 10 0.114993D+01 0.060672 0.139703 Vib (V=0) 11 0.113933D+01 0.056650 0.130440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347319D+08 7.540728 17.363168 Rotational 0.308529D+06 5.489297 12.639573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020832 0.000010765 -0.000036622 2 8 -0.000000862 0.000000514 0.000012780 3 1 -0.000000970 -0.000009733 -0.000001448 4 6 -0.000006244 -0.000002625 0.000002641 5 1 -0.000002895 -0.000002692 0.000003819 6 1 -0.000000161 0.000004108 0.000001105 7 1 -0.000000462 -0.000002155 -0.000003782 8 1 -0.000003491 0.000000953 0.000007123 9 1 -0.000006005 -0.000009980 0.000013802 10 8 0.000000985 0.000007176 -0.000005697 11 6 0.000010550 0.000009432 0.000028138 12 6 -0.000001412 0.000009008 0.000011629 13 1 -0.000003948 -0.000001944 -0.000000939 14 1 -0.000000621 0.000001249 -0.000004037 15 1 0.000000902 -0.000003718 -0.000011216 16 1 -0.000003335 -0.000002814 -0.000004520 17 1 0.000005003 -0.000005282 -0.000013443 18 1 -0.000007867 -0.000002262 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036622 RMS 0.000009107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016955 RMS 0.000004418 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 --- 0.00106 0.00163 0.00195 0.00267 0.00297 Eigenvalues --- 0.00341 0.01054 0.01169 0.01752 0.02997 Eigenvalues --- 0.04379 0.04447 0.04473 0.04506 0.04566 Eigenvalues --- 0.04953 0.05448 0.06234 0.08023 0.10013 Eigenvalues --- 0.11153 0.11655 0.12029 0.12254 0.12508 Eigenvalues --- 0.13275 0.13511 0.15589 0.16207 0.16419 Eigenvalues --- 0.24127 0.24592 0.29744 0.29962 0.30985 Eigenvalues --- 0.31186 0.31635 0.31916 0.33301 0.33393 Eigenvalues --- 0.33496 0.33612 0.34245 0.34392 0.36085 Eigenvalues --- 0.37756 0.50048 0.52886 Angle between quadratic step and forces= 61.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079757 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 0.00001 0.00000 0.00008 0.00008 2.68746 R2 2.86435 0.00001 0.00000 0.00002 0.00002 2.86437 R3 2.07609 -0.00000 0.00000 -0.00002 -0.00002 2.07607 R4 2.07531 -0.00000 0.00000 -0.00002 -0.00002 2.07529 R5 1.83600 -0.00000 0.00000 -0.00000 -0.00000 1.83599 R6 3.56868 0.00000 0.00000 0.00011 0.00011 3.56879 R7 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R8 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 R9 2.06337 0.00000 0.00000 -0.00000 -0.00000 2.06337 R10 2.72157 0.00001 0.00000 0.00003 0.00003 2.72160 R11 1.82017 -0.00000 0.00000 0.00000 0.00000 1.82017 R12 2.85993 0.00001 0.00000 0.00002 0.00002 2.85995 R13 2.06937 -0.00000 0.00000 -0.00001 -0.00001 2.06936 R14 2.06916 -0.00000 0.00000 -0.00001 -0.00001 2.06915 R15 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06366 R16 2.06282 0.00000 0.00000 0.00001 0.00001 2.06284 R17 2.06172 0.00000 0.00000 0.00002 0.00002 2.06173 A1 1.89507 -0.00000 0.00000 -0.00006 -0.00006 1.89501 A2 1.92753 -0.00000 0.00000 -0.00005 -0.00005 1.92748 A3 1.92842 -0.00000 0.00000 -0.00010 -0.00010 1.92832 A4 1.91993 0.00000 0.00000 0.00003 0.00003 1.91996 A5 1.92051 0.00000 0.00000 0.00003 0.00003 1.92054 A6 1.87255 0.00001 0.00000 0.00015 0.00015 1.87270 A7 1.89465 -0.00000 0.00000 -0.00003 -0.00003 1.89462 A8 1.92804 0.00000 0.00000 -0.00007 -0.00007 1.92797 A9 1.93101 -0.00000 0.00000 0.00001 0.00001 1.93102 A10 1.92721 0.00000 0.00000 0.00007 0.00007 1.92727 A11 1.89461 -0.00000 0.00000 -0.00000 -0.00000 1.89460 A12 1.88762 -0.00000 0.00000 -0.00001 -0.00001 1.88761 A13 1.89427 -0.00000 0.00000 0.00000 0.00000 1.89427 A14 1.91848 0.00002 0.00000 0.00076 0.00076 1.91924 A15 1.98570 -0.00001 0.00000 -0.00078 -0.00078 1.98492 A16 1.90579 -0.00000 0.00000 -0.00001 -0.00001 1.90578 A17 1.88617 -0.00000 0.00000 -0.00007 -0.00007 1.88610 A18 1.91534 -0.00000 0.00000 -0.00003 -0.00003 1.91532 A19 1.90888 -0.00000 0.00000 -0.00007 -0.00007 1.90881 A20 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A21 1.93244 0.00000 0.00000 0.00003 0.00003 1.93247 A22 1.89224 0.00001 0.00000 0.00013 0.00013 1.89237 A23 1.92013 0.00000 0.00000 0.00006 0.00006 1.92019 A24 1.92893 0.00000 0.00000 0.00003 0.00003 1.92896 A25 1.92875 0.00000 0.00000 -0.00005 -0.00005 1.92870 A26 1.89293 -0.00000 0.00000 0.00002 0.00002 1.89296 A27 1.89402 0.00000 0.00000 0.00003 0.00003 1.89405 A28 1.89827 -0.00001 0.00000 -0.00009 -0.00009 1.89817 A29 3.00709 -0.00000 0.00000 0.00006 0.00006 3.00715 A30 3.10932 0.00000 0.00000 0.00015 0.00015 3.10947 D1 -3.08585 0.00000 0.00000 -0.00010 -0.00010 -3.08595 D2 -0.97939 -0.00000 0.00000 -0.00013 -0.00013 -0.97953 D3 1.08962 0.00000 0.00000 -0.00004 -0.00004 1.08958 D4 1.04774 -0.00000 0.00000 -0.00109 -0.00109 1.04664 D5 -3.13701 -0.00000 0.00000 -0.00113 -0.00113 -3.13814 D6 -1.03953 -0.00000 0.00000 -0.00108 -0.00108 -1.04061 D7 -1.06342 0.00000 0.00000 -0.00101 -0.00101 -1.06443 D8 1.03502 0.00000 0.00000 -0.00105 -0.00105 1.03398 D9 3.13251 0.00000 0.00000 -0.00100 -0.00100 3.13151 D10 -3.12285 -0.00001 0.00000 -0.00123 -0.00123 -3.12408 D11 -1.02441 -0.00001 0.00000 -0.00127 -0.00127 -1.02568 D12 1.07307 -0.00001 0.00000 -0.00122 -0.00122 1.07185 D13 1.93325 -0.00000 0.00000 -0.00041 -0.00041 1.93284 D14 -2.21807 0.00000 0.00000 -0.00032 -0.00032 -2.21839 D15 -0.94779 -0.00000 0.00000 0.00046 0.00046 -0.94734 D16 1.15662 -0.00000 0.00000 0.00041 0.00041 1.15703 D17 -3.05286 -0.00000 0.00000 0.00051 0.00051 -3.05235 D18 -3.13750 0.00000 0.00000 0.00093 0.00093 -3.13658 D19 -1.03309 0.00000 0.00000 0.00088 0.00088 -1.03221 D20 1.04062 0.00000 0.00000 0.00098 0.00098 1.04160 D21 -3.12389 -0.00000 0.00000 -0.00103 -0.00103 -3.12492 D22 -1.03398 -0.00000 0.00000 -0.00095 -0.00095 -1.03493 D23 1.06815 -0.00001 0.00000 -0.00107 -0.00107 1.06708 D24 1.06329 0.00000 0.00000 -0.00096 -0.00096 1.06233 D25 -3.12998 0.00000 0.00000 -0.00087 -0.00087 -3.13086 D26 -1.02785 -0.00000 0.00000 -0.00100 -0.00100 -1.02885 D27 -1.03360 -0.00001 0.00000 -0.00114 -0.00114 -1.03475 D28 1.05631 -0.00000 0.00000 -0.00106 -0.00106 1.05525 D29 -3.12475 -0.00001 0.00000 -0.00119 -0.00119 -3.12593 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002828 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-4.642059D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9716 -DE/DX = 0.0 ! ! R6 R(3,10) 1.8885 -DE/DX = 0.0 ! ! R7 R(4,5) 1.092 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R10 R(10,11) 1.4402 -DE/DX = 0.0 ! ! R11 R(10,18) 0.9632 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,17) 1.0949 -DE/DX = 0.0 ! ! R15 R(12,13) 1.092 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,15) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.5761 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4365 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.4848 -DE/DX = 0.0 ! ! A4 A(4,1,8) 110.0055 -DE/DX = 0.0 ! ! A5 A(4,1,9) 110.0386 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5539 -DE/DX = 0.0 ! ! A8 A(1,4,5) 110.4647 -DE/DX = 0.0 ! ! A9 A(1,4,6) 110.6393 -DE/DX = 0.0 ! ! A10 A(1,4,7) 110.4245 -DE/DX = 0.0 ! ! A11 A(5,4,6) 108.5528 -DE/DX = 0.0 ! ! A12 A(5,4,7) 108.1521 -DE/DX = 0.0 ! ! A13 A(6,4,7) 108.5339 -DE/DX = 0.0 ! ! A14 A(3,10,11) 109.9643 -DE/DX = 0.0 ! ! A15 A(3,10,18) 113.7277 -DE/DX = 0.0 ! ! A16 A(11,10,18) 109.193 -DE/DX = 0.0 ! ! A17 A(10,11,12) 108.0657 -DE/DX = 0.0 ! ! A18 A(10,11,16) 109.7395 -DE/DX = 0.0 ! ! A19 A(10,11,17) 109.367 -DE/DX = 0.0 ! ! A20 A(12,11,16) 110.5108 -DE/DX = 0.0 ! ! A21 A(12,11,17) 110.7222 -DE/DX = 0.0 ! ! A22 A(16,11,17) 108.4249 -DE/DX = 0.0 ! ! A23 A(11,12,13) 110.0188 -DE/DX = 0.0 ! ! A24 A(11,12,14) 110.5212 -DE/DX = 0.0 ! ! A25 A(11,12,15) 110.5066 -DE/DX = 0.0 ! ! A26 A(13,12,14) 108.4585 -DE/DX = 0.0 ! ! A27 A(13,12,15) 108.5209 -DE/DX = 0.0 ! ! A28 A(14,12,15) 108.7573 -DE/DX = 0.0 ! ! A29 L(2,3,10,15,-1) 172.2968 -DE/DX = 0.0 ! ! A30 L(2,3,10,15,-2) 178.1593 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -176.8122 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -56.1228 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 62.4281 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 59.9683 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -179.8021 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -59.6224 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -60.9871 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 59.2425 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 179.4221 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) -178.9967 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -58.7671 -DE/DX = 0.0 ! ! D12 D(9,1,4,7) 61.4126 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 110.7436 -DE/DX = 0.0 ! ! D14 D(1,2,10,18) -127.1043 -DE/DX = 0.0 ! ! D15 D(3,10,11,12) -54.2783 -DE/DX = 0.0 ! ! D16 D(3,10,11,16) 66.2929 -DE/DX = 0.0 ! ! D17 D(3,10,11,17) -174.8867 -DE/DX = 0.0 ! ! D18 D(18,10,11,12) -179.7125 -DE/DX = 0.0 ! ! D19 D(18,10,11,16) -59.1414 -DE/DX = 0.0 ! ! D20 D(18,10,11,17) 59.6791 -DE/DX = 0.0 ! ! D21 D(10,11,12,13) -179.0448 -DE/DX = 0.0 ! ! D22 D(10,11,12,14) -59.2969 -DE/DX = 0.0 ! ! D23 D(10,11,12,15) 61.139 -DE/DX = 0.0 ! ! D24 D(16,11,12,13) 60.8671 -DE/DX = 0.0 ! ! D25 D(16,11,12,14) -179.385 -DE/DX = 0.0 ! ! D26 D(16,11,12,15) -58.949 -DE/DX = 0.0 ! ! D27 D(17,11,12,13) -59.2866 -DE/DX = 0.0 ! ! D28 D(17,11,12,14) 60.4613 -DE/DX = 0.0 ! ! D29 D(17,11,12,15) -179.1027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108256D+01 0.275159D+01 0.917830D+01 x 0.947309D+00 0.240782D+01 0.803162D+01 y 0.237622D+00 0.603975D+00 0.201464D+01 z 0.466981D+00 0.118695D+01 0.395923D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.644305D+02 0.954762D+01 0.106232D+02 aniso 0.128765D+02 0.190810D+01 0.212305D+01 xx 0.649472D+02 0.962418D+01 0.107083D+02 yx 0.133992D+01 0.198556D+00 0.220924D+00 yy 0.628841D+02 0.931846D+01 0.103682D+02 zx 0.703897D+01 0.104307D+01 0.116057D+01 zy 0.143749D+01 0.213014D+00 0.237010D+00 zz 0.654603D+02 0.970022D+01 0.107929D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02567385 -0.07482862 0.30253478 8 -2.32772732 -1.04446153 1.29367628 1 -2.08246734 -1.42790354 3.07235720 6 -0.44884296 0.66360931 -2.43244526 1 -1.91689208 2.10718632 -2.57129008 1 1.28837330 1.41124872 -3.26169556 1 -1.05048646 -0.97323460 -3.53528559 1 0.59583401 1.57683157 1.39609744 1 1.47749820 -1.50001864 0.42984256 8 -1.82511110 -1.74102865 6.61794855 6 -3.41049780 0.10963255 7.82978927 6 -2.70534827 2.68652552 6.80919424 1 -3.85185098 4.14329198 7.71590433 1 -0.71778867 3.09308916 7.18277084 1 -3.02846406 2.77085099 4.77470233 1 -5.39866428 -0.30728279 7.43523723 1 -3.11918764 0.02810580 9.87671918 1 -2.25381436 -3.39649876 7.24135788 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108256D+01 0.275159D+01 0.917830D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108256D+01 0.275159D+01 0.917830D+01 Dipole polarizability, Alpha (dipole orientation). 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SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 21 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 23.7 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 15:54:14 2026.