Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385332/Gau-527365.inp" -scrdir="/scratch/webmo-1704971/385332/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 527366. 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 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C2H6O2 1,2-ethanediol gGg' -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52633 B2 1.42194 B3 0.96363 B4 1.09877 B5 1.09321 B6 1.42194 B7 0.96363 B8 1.09877 B9 1.09321 A1 114.38404 A2 109.02672 A3 108.48136 A4 109.99897 A5 114.38404 A6 109.02672 A7 108.48136 A8 109.99897 D1 -60. D2 124.77402 D3 -118.1949 D4 56.63454 D5 58.95491 D6 -178.59144 D7 -61.56036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 estimate D2E/DX2 ! ! R2 R(1,7) 1.4219 estimate D2E/DX2 ! ! R3 R(1,9) 1.0988 estimate D2E/DX2 ! ! R4 R(1,10) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 estimate D2E/DX2 ! ! R6 R(2,5) 1.0988 estimate D2E/DX2 ! ! R7 R(2,6) 1.0932 estimate D2E/DX2 ! ! R8 R(3,4) 0.9636 estimate D2E/DX2 ! ! R9 R(7,8) 0.9636 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.384 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.4814 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.999 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.211 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.2589 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.2553 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.384 estimate D2E/DX2 ! ! A8 A(1,2,5) 108.4814 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.999 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.211 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.2589 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.2553 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.0267 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.0267 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 56.6345 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -178.5914 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -61.5604 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -178.5914 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -53.8174 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 63.2137 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -61.5604 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 63.2137 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -179.7553 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 58.9549 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -64.3607 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 179.8104 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 176.6844 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 60.8555 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= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526326 3 8 0 1.295103 0.000000 2.113376 4 1 0 1.769285 -0.788939 1.828211 5 1 0 -0.594352 0.855989 1.874630 6 1 0 -0.485365 -0.905396 1.900207 7 8 0 0.712277 -1.081644 -0.587050 8 1 0 0.324459 -1.911864 -0.288848 9 1 0 -1.041784 0.025616 -0.348305 10 1 0 0.489228 0.903314 -0.373881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526326 0.000000 3 O 2.478639 1.421942 0.000000 4 H 2.663672 1.960594 0.963635 0.000000 5 H 2.144810 1.098766 2.088003 2.880056 0.000000 6 H 2.160117 1.093210 2.008793 2.258804 1.764938 7 O 1.421942 2.478639 2.966806 2.652627 3.394344 8 H 1.960594 2.656191 3.219946 2.798289 3.631234 9 H 1.098766 2.144810 3.394344 3.647305 2.414778 10 H 1.093210 2.160117 2.766199 3.058018 2.496436 6 7 8 9 10 6 H 0.000000 7 O 2.766199 0.000000 8 H 2.541802 0.963635 0.000000 9 H 2.496436 2.088003 2.371494 0.000000 10 H 3.064758 2.008793 2.821277 1.764938 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711907 0.588042 -0.247796 2 6 0 0.721565 0.562236 0.275811 3 8 0 1.501144 -0.527239 -0.200863 4 1 0 1.084311 -1.353304 0.068321 5 1 0 1.196285 1.524425 0.038913 6 1 0 0.720245 0.460569 1.364283 7 8 0 -1.456590 -0.593007 0.021442 8 1 0 -1.489631 -0.733197 0.974252 9 1 0 -1.215069 1.476469 0.158175 10 1 0 -0.710520 0.685340 -1.336667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5519362 5.2314492 4.3838351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8606936547 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.32D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.336092698 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0037 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13944 -19.12780 -10.22692 -10.22563 -1.04462 Alpha occ. eigenvalues -- -1.02313 -0.74960 -0.64026 -0.53658 -0.50260 Alpha occ. eigenvalues -- -0.47083 -0.45590 -0.41610 -0.35848 -0.34561 Alpha occ. eigenvalues -- -0.30540 -0.27805 Alpha virt. eigenvalues -- -0.01191 0.01416 0.02872 0.03213 0.05862 Alpha virt. eigenvalues -- 0.06963 0.07757 0.11179 0.11790 0.13664 Alpha virt. eigenvalues -- 0.16151 0.16760 0.17692 0.18425 0.19759 Alpha virt. eigenvalues -- 0.21546 0.22332 0.23487 0.24020 0.24975 Alpha virt. eigenvalues -- 0.25560 0.27563 0.28283 0.30747 0.33734 Alpha virt. eigenvalues -- 0.42795 0.43883 0.46641 0.48153 0.51470 Alpha virt. eigenvalues -- 0.53126 0.54408 0.57924 0.62631 0.63484 Alpha virt. eigenvalues -- 0.65441 0.66680 0.71061 0.73698 0.81573 Alpha virt. eigenvalues -- 0.84161 0.91022 0.95600 0.96488 0.97953 Alpha virt. eigenvalues -- 1.02558 1.04503 1.06563 1.09482 1.13911 Alpha virt. eigenvalues -- 1.15757 1.18542 1.21544 1.30346 1.32398 Alpha virt. eigenvalues -- 1.34126 1.38300 1.44277 1.45806 1.50438 Alpha virt. eigenvalues -- 1.53568 1.67474 1.69206 1.73433 1.74094 Alpha virt. eigenvalues -- 1.77203 1.82803 1.83716 1.92381 1.99345 Alpha virt. eigenvalues -- 2.03951 2.08933 2.12268 2.15937 2.16893 Alpha virt. eigenvalues -- 2.20851 2.23112 2.27979 2.31830 2.45064 Alpha virt. eigenvalues -- 2.46776 2.49114 2.53059 2.59769 2.61654 Alpha virt. eigenvalues -- 2.71266 2.71883 2.77695 2.80635 2.94251 Alpha virt. eigenvalues -- 2.98341 3.14747 3.27871 3.30335 3.34551 Alpha virt. eigenvalues -- 3.36072 3.41026 3.47027 3.47951 3.53269 Alpha virt. eigenvalues -- 3.54880 3.56373 3.84699 3.91380 4.20410 Alpha virt. eigenvalues -- 4.21052 4.41145 5.02200 5.04808 5.37326 Alpha virt. eigenvalues -- 5.38304 5.74774 5.76543 6.86485 6.87445 Alpha virt. eigenvalues -- 6.95428 6.99607 7.01188 7.02726 7.14897 Alpha virt. eigenvalues -- 7.16943 7.30590 7.31889 23.87855 23.96143 Alpha virt. eigenvalues -- 49.92042 49.94326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967875 0.225808 0.003713 -0.036470 -0.063284 -0.013265 2 C 0.225808 4.876300 0.154292 0.027290 0.441944 0.388400 3 O 0.003713 0.154292 8.113621 0.260866 -0.049477 -0.060661 4 H -0.036470 0.027290 0.260866 0.468657 0.009024 -0.011556 5 H -0.063284 0.441944 -0.049477 0.009024 0.586053 -0.043341 6 H -0.013265 0.388400 -0.060661 -0.011556 -0.043341 0.655272 7 O 0.139738 -0.005616 -0.004345 0.022145 0.009340 -0.009582 8 H -0.000167 -0.003115 -0.006339 -0.001347 -0.000148 0.004742 9 H 0.354729 -0.001634 0.006360 0.000330 -0.000201 -0.007866 10 H 0.449469 -0.053122 -0.005082 -0.000509 -0.003883 0.008271 7 8 9 10 1 C 0.139738 -0.000167 0.354729 0.449469 2 C -0.005616 -0.003115 -0.001634 -0.053122 3 O -0.004345 -0.006339 0.006360 -0.005082 4 H 0.022145 -0.001347 0.000330 -0.000509 5 H 0.009340 -0.000148 -0.000201 -0.003883 6 H -0.009582 0.004742 -0.007866 0.008271 7 O 8.141678 0.243099 -0.027897 -0.061853 8 H 0.243099 0.510390 -0.013185 0.011413 9 H -0.027897 -0.013185 0.635015 -0.045262 10 H -0.061853 0.011413 -0.045262 0.581609 Mulliken charges: 1 1 C -0.028144 2 C -0.050548 3 O -0.412948 4 H 0.261569 5 H 0.113973 6 H 0.089587 7 O -0.446708 8 H 0.254658 9 H 0.099611 10 H 0.118950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190416 2 C 0.153012 3 O -0.151379 7 O -0.192050 Electronic spatial extent (au): = 311.0158 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7401 Y= 0.9009 Z= 2.0073 Tot= 2.3213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6440 YY= -22.6962 ZZ= -23.7560 XY= -0.4955 XZ= -0.9826 YZ= -2.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6119 YY= 3.3359 ZZ= 2.2760 XY= -0.4955 XZ= -0.9826 YZ= -2.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4027 YYY= -7.0592 ZZZ= 1.7502 XYY= 3.4081 XXY= 2.5968 XXZ= 5.2789 XZZ= -4.0240 YZZ= -2.3245 YYZ= 1.5965 XYZ= 1.2651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.7796 YYYY= -89.1661 ZZZZ= -46.9788 XXXY= 2.8817 XXXZ= -6.6135 YYYX= -4.2670 YYYZ= -2.5225 ZZZX= -3.0132 ZZZY= -3.7134 XXYY= -52.1556 XXZZ= -45.1566 YYZZ= -24.5017 XXYZ= -4.5959 YYXZ= -2.9236 ZZXY= 2.2847 N-N= 1.318606936547D+02 E-N=-8.045581451123D+02 KE= 2.294762508862D+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 -0.001044656 0.007275630 0.001128411 2 6 0.001861610 -0.013865712 -0.002716100 3 8 0.000853533 0.013448025 0.001134488 4 1 -0.001562993 0.001146848 -0.003096052 5 1 0.009165312 -0.000853253 0.002371323 6 1 -0.010197589 -0.002052837 -0.002521409 7 8 0.002299051 -0.002243174 0.003804962 8 1 -0.001716597 -0.000819068 -0.001291712 9 1 -0.000197561 -0.000979726 0.000045031 10 1 0.000539890 -0.001056733 0.001141058 ------------------------------------------------------------------- Cartesian Forces: Max 0.013865712 RMS 0.004807348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239765 RMS 0.003879541 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.01402 0.01402 0.04639 0.04639 Eigenvalues --- 0.05866 0.05866 0.11854 0.11854 0.14104 Eigenvalues --- 0.14104 0.16000 0.16000 0.22059 0.22059 Eigenvalues --- 0.29765 0.33819 0.33819 0.34444 0.34444 Eigenvalues --- 0.42169 0.42169 0.54699 0.54699 RFO step: Lambda=-6.00578435D-03 EMin= 4.17708574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07635608 RMS(Int)= 0.00335974 Iteration 2 RMS(Cart)= 0.00370960 RMS(Int)= 0.00103597 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00103596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88434 -0.00483 0.00000 -0.01590 -0.01590 2.86844 R2 2.68708 0.00158 0.00000 0.00370 0.00370 2.69078 R3 2.07637 0.00015 0.00000 0.00044 0.00044 2.07680 R4 2.06587 -0.00102 0.00000 -0.00292 -0.00292 2.06295 R5 2.68708 -0.00146 0.00000 -0.00340 -0.00340 2.68368 R6 2.07637 -0.00487 0.00000 -0.01415 -0.01415 2.06222 R7 2.06587 0.00537 0.00000 0.01531 0.01531 2.08118 R8 1.82101 -0.00079 0.00000 -0.00143 -0.00143 1.81957 R9 1.82101 0.00100 0.00000 0.00180 0.00180 1.82281 A1 1.99638 -0.00575 0.00000 -0.02887 -0.02895 1.96743 A2 1.89336 0.00229 0.00000 0.01104 0.01093 1.90429 A3 1.91984 -0.00006 0.00000 -0.00244 -0.00249 1.91736 A4 1.94100 0.00090 0.00000 -0.00310 -0.00314 1.93786 A5 1.83711 0.00265 0.00000 0.01153 0.01142 1.84854 A6 1.87196 0.00026 0.00000 0.01426 0.01420 1.88616 A7 1.99638 -0.00517 0.00000 -0.02423 -0.02624 1.97013 A8 1.89336 0.00614 0.00000 0.00560 0.00258 1.89594 A9 1.91984 -0.00415 0.00000 0.00011 -0.00086 1.91899 A10 1.94100 -0.00729 0.00000 -0.09788 -0.09905 1.84195 A11 1.83711 0.01124 0.00000 0.11816 0.11860 1.95571 A12 1.87196 -0.00064 0.00000 0.00255 0.00437 1.87632 A13 1.90288 -0.00471 0.00000 -0.02836 -0.02836 1.87452 A14 1.90288 -0.00006 0.00000 -0.00033 -0.00033 1.90254 D1 0.98846 0.00631 0.00000 0.15017 0.14993 1.13839 D2 -3.11701 -0.00218 0.00000 0.00848 0.00871 -3.10830 D3 -1.07443 -0.00173 0.00000 0.01486 0.01499 -1.05944 D4 -3.11701 0.00514 0.00000 0.13392 0.13362 -2.98339 D5 -0.93929 -0.00335 0.00000 -0.00777 -0.00760 -0.94689 D6 1.10329 -0.00290 0.00000 -0.00139 -0.00132 1.10196 D7 -1.07443 0.00674 0.00000 0.15609 0.15579 -0.91864 D8 1.10329 -0.00175 0.00000 0.01440 0.01457 1.11786 D9 -3.13732 -0.00129 0.00000 0.02078 0.02085 -3.11648 D10 1.02896 0.00153 0.00000 0.06017 0.06028 1.08924 D11 -1.12331 0.00213 0.00000 0.06989 0.06981 -1.05349 D12 3.13828 -0.00010 0.00000 0.04810 0.04805 -3.09685 D13 -1.04720 0.00105 0.00000 0.01823 0.01954 -1.02766 D14 3.08372 0.00259 0.00000 0.10727 0.10355 -3.09591 D15 1.06213 0.00059 0.00000 0.08576 0.08817 1.15030 Item Value Threshold Converged? Maximum Force 0.011240 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.246197 0.001800 NO RMS Displacement 0.076614 0.001200 NO Predicted change in Energy=-3.330149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018518 -0.006937 0.014546 2 6 0 -0.011232 -0.049938 1.531558 3 8 0 1.279157 0.068241 2.112704 4 1 0 1.813911 -0.658657 1.776862 5 1 0 -0.574909 0.811450 1.893727 6 1 0 -0.536452 -0.956267 1.871554 7 8 0 0.699296 -1.120808 -0.554074 8 1 0 0.230094 -1.929794 -0.317806 9 1 0 -1.011100 0.061046 -0.363685 10 1 0 0.561570 0.878742 -0.320720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517912 0.000000 3 O 2.448904 1.420141 0.000000 4 H 2.598832 1.939551 0.962877 0.000000 5 H 2.133831 1.091278 2.009446 2.807371 0.000000 6 H 2.158170 1.101312 2.098620 2.371022 1.768274 7 O 1.423901 2.449791 2.976875 2.624730 3.368820 8 H 1.962804 2.648064 3.316633 2.917515 3.612938 9 H 1.098997 2.145693 3.373105 3.616711 2.418528 10 H 1.091667 2.149763 2.663343 2.886486 2.489957 6 7 8 9 10 6 H 0.000000 7 O 2.727237 0.000000 8 H 2.515680 0.964589 0.000000 9 H 2.501302 2.087698 2.346511 0.000000 10 H 3.062512 2.017827 2.828031 1.773066 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685605 0.567654 -0.298577 2 6 0 0.702664 0.540995 0.314657 3 8 0 1.508039 -0.515294 -0.187763 4 1 0 1.051754 -1.341340 0.003511 5 1 0 1.222474 1.460589 0.040738 6 1 0 0.627824 0.517394 1.413169 7 8 0 -1.459318 -0.578269 0.041607 8 1 0 -1.588555 -0.597670 0.997302 9 1 0 -1.195591 1.492393 0.005672 10 1 0 -0.610020 0.565244 -1.387622 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8677557 5.2019954 4.4542187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2571800963 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.33D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.016128 0.008257 0.003229 Ang= 2.11 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.338783628 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0036 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 -0.003815188 0.001145103 0.000505066 2 6 0.000020076 0.005842236 -0.001105129 3 8 -0.002207149 -0.003472552 0.000852321 4 1 0.002622011 -0.000377457 -0.001296831 5 1 -0.001619966 0.000062282 0.000771217 6 1 0.001884331 -0.000162043 0.000795037 7 8 0.003228141 -0.002414183 0.000678587 8 1 -0.000755279 0.000627970 -0.001062958 9 1 0.000340563 -0.000331387 -0.000398798 10 1 0.000302459 -0.000919969 0.000261488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005842236 RMS 0.001874909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732804 RMS 0.001154703 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.69D-03 DEPred=-3.33D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0510D+00 Trust test= 8.08D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01305 0.01402 0.04791 0.05772 Eigenvalues --- 0.05850 0.06354 0.11677 0.11713 0.13568 Eigenvalues --- 0.14185 0.15995 0.16486 0.21263 0.22062 Eigenvalues --- 0.29699 0.33817 0.33928 0.34372 0.34520 Eigenvalues --- 0.42115 0.42242 0.54693 0.54860 RFO step: Lambda=-6.02024164D-04 EMin= 4.38494725D-03 Quartic linear search produced a step of -0.09961. Iteration 1 RMS(Cart)= 0.02340291 RMS(Int)= 0.00083923 Iteration 2 RMS(Cart)= 0.00069864 RMS(Int)= 0.00009697 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00009697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86844 -0.00005 0.00158 -0.00308 -0.00150 2.86694 R2 2.69078 0.00273 -0.00037 0.00650 0.00613 2.69691 R3 2.07680 -0.00020 -0.00004 -0.00046 -0.00050 2.07630 R4 2.06295 -0.00068 0.00029 -0.00230 -0.00201 2.06094 R5 2.68368 -0.00012 0.00034 -0.00089 -0.00055 2.68313 R6 2.06222 0.00114 0.00141 0.00043 0.00184 2.06405 R7 2.08118 -0.00052 -0.00153 0.00146 -0.00006 2.08111 R8 1.81957 0.00219 0.00014 0.00334 0.00348 1.82306 R9 1.82281 -0.00042 -0.00018 -0.00036 -0.00054 1.82227 A1 1.96743 -0.00135 0.00288 -0.01202 -0.00918 1.95824 A2 1.90429 0.00151 -0.00109 0.01530 0.01423 1.91852 A3 1.91736 -0.00038 0.00025 -0.00693 -0.00677 1.91059 A4 1.93786 0.00016 0.00031 0.00309 0.00343 1.94129 A5 1.84854 0.00002 -0.00114 -0.00635 -0.00759 1.84094 A6 1.88616 0.00002 -0.00141 0.00677 0.00537 1.89154 A7 1.97013 -0.00094 0.00261 -0.00954 -0.00688 1.96325 A8 1.89594 0.00143 -0.00026 0.02031 0.02032 1.91626 A9 1.91899 0.00041 0.00009 -0.00716 -0.00715 1.91183 A10 1.84195 0.00126 0.00987 0.00169 0.01164 1.85359 A11 1.95571 -0.00159 -0.01181 -0.00418 -0.01622 1.93950 A12 1.87632 -0.00042 -0.00044 0.00088 0.00032 1.87665 A13 1.87452 0.00222 0.00282 0.00716 0.00998 1.88450 A14 1.90254 -0.00056 0.00003 -0.00321 -0.00317 1.89937 D1 1.13839 -0.00200 -0.01493 -0.01135 -0.02620 1.11219 D2 -3.10830 -0.00008 -0.00087 -0.00185 -0.00269 -3.11099 D3 -1.05944 0.00048 -0.00149 0.00699 0.00548 -1.05396 D4 -2.98339 -0.00163 -0.01331 -0.00448 -0.01775 -3.00114 D5 -0.94689 0.00029 0.00076 0.00501 0.00576 -0.94113 D6 1.10196 0.00085 0.00013 0.01385 0.01394 1.11590 D7 -0.91864 -0.00093 -0.01552 0.00879 -0.00670 -0.92535 D8 1.11786 0.00099 -0.00145 0.01829 0.01681 1.13466 D9 -3.11648 0.00155 -0.00208 0.02713 0.02498 -3.09149 D10 1.08924 0.00155 -0.00600 0.07214 0.06609 1.15533 D11 -1.05349 0.00045 -0.00695 0.05861 0.05165 -1.00184 D12 -3.09685 0.00033 -0.00479 0.05263 0.04789 -3.04895 D13 -1.02766 0.00205 -0.00195 0.08473 0.08259 -0.94507 D14 -3.09591 0.00003 -0.01031 0.06420 0.05421 -3.04170 D15 1.15030 0.00061 -0.00878 0.06430 0.05539 1.20569 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.084530 0.001800 NO RMS Displacement 0.023261 0.001200 NO Predicted change in Energy=-3.394995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018463 -0.008794 0.020788 2 6 0 -0.020595 -0.041418 1.537053 3 8 0 1.272287 0.055993 2.115793 4 1 0 1.823162 -0.636845 1.732130 5 1 0 -0.587147 0.814285 1.910950 6 1 0 -0.537949 -0.953854 1.872639 7 8 0 0.714234 -1.128999 -0.524910 8 1 0 0.214023 -1.930389 -0.331401 9 1 0 -1.002874 0.058283 -0.378695 10 1 0 0.575248 0.868815 -0.309681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517119 0.000000 3 O 2.442400 1.419849 0.000000 4 H 2.565166 1.947313 0.964720 0.000000 5 H 2.148706 1.092249 2.018529 2.819103 0.000000 6 H 2.152229 1.101278 2.087072 2.386437 1.769238 7 O 1.427145 2.444278 2.947701 2.562454 3.376886 8 H 1.963367 2.667279 3.324815 2.919031 3.633627 9 H 1.098733 2.155203 3.376215 3.595172 2.446802 10 H 1.090604 2.143358 2.651314 2.827241 2.507058 6 7 8 9 10 6 H 0.000000 7 O 2.710513 0.000000 8 H 2.525248 0.964304 0.000000 9 H 2.511789 2.092719 2.331929 0.000000 10 H 3.053499 2.014175 2.822499 1.775442 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682621 0.573416 -0.301703 2 6 0 0.706575 0.550496 0.307606 3 8 0 1.494768 -0.526106 -0.177836 4 1 0 1.001599 -1.343217 -0.037129 5 1 0 1.242215 1.464493 0.041697 6 1 0 0.626760 0.520431 1.405576 7 8 0 -1.443764 -0.582173 0.047608 8 1 0 -1.615541 -0.566541 0.996360 9 1 0 -1.203820 1.495921 -0.010927 10 1 0 -0.602969 0.551676 -1.389177 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7007777 5.2775885 4.4887944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4233983132 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.32D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.003458 0.000177 0.001712 Ang= 0.44 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339268572 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0037 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 -0.001818946 0.001742214 0.000000988 2 6 0.000515499 0.000646689 -0.000176459 3 8 -0.000682096 -0.001279245 0.001120236 4 1 0.000133587 0.000204737 -0.001223805 5 1 -0.000240364 0.000092071 -0.000180816 6 1 0.000487602 0.000178999 0.000712860 7 8 0.001513839 -0.001408723 0.000980649 8 1 -0.000420888 0.000172314 -0.000787960 9 1 0.000642915 -0.000501103 0.000037750 10 1 -0.000131148 0.000152047 -0.000483444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818946 RMS 0.000813541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430057 RMS 0.000568754 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.85D-04 DEPred=-3.39D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4853D-01 4.8267D-01 Trust test= 1.43D+00 RLast= 1.61D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00715 0.01402 0.04912 0.05656 Eigenvalues --- 0.05835 0.06018 0.11545 0.11699 0.13790 Eigenvalues --- 0.14177 0.15986 0.18256 0.20595 0.22132 Eigenvalues --- 0.29776 0.33811 0.33973 0.34420 0.34716 Eigenvalues --- 0.41452 0.42336 0.54697 0.55027 RFO step: Lambda=-3.08071858D-04 EMin= 4.15374292D-03 Quartic linear search produced a step of 0.76071. Iteration 1 RMS(Cart)= 0.04009255 RMS(Int)= 0.00201655 Iteration 2 RMS(Cart)= 0.00174831 RMS(Int)= 0.00010250 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00010244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86694 0.00025 -0.00114 0.00006 -0.00108 2.86586 R2 2.69691 0.00143 0.00466 0.00464 0.00930 2.70622 R3 2.07630 -0.00064 -0.00038 -0.00321 -0.00359 2.07271 R4 2.06094 0.00020 -0.00153 0.00133 -0.00019 2.06075 R5 2.68313 -0.00062 -0.00042 -0.00287 -0.00329 2.67984 R6 2.06405 0.00014 0.00140 -0.00157 -0.00017 2.06388 R7 2.08111 -0.00016 -0.00005 0.00103 0.00098 2.08210 R8 1.82306 0.00042 0.00265 0.00011 0.00276 1.82581 R9 1.82227 -0.00008 -0.00041 0.00011 -0.00030 1.82197 A1 1.95824 -0.00141 -0.00699 -0.01332 -0.02036 1.93788 A2 1.91852 0.00079 0.01083 0.00662 0.01743 1.93596 A3 1.91059 0.00044 -0.00515 0.00640 0.00103 1.91162 A4 1.94129 0.00020 0.00261 -0.00243 0.00030 1.94159 A5 1.84094 0.00024 -0.00578 0.00177 -0.00418 1.83676 A6 1.89154 -0.00026 0.00409 0.00136 0.00537 1.89691 A7 1.96325 -0.00065 -0.00524 -0.00723 -0.01265 1.95061 A8 1.91626 0.00018 0.01546 0.00206 0.01750 1.93376 A9 1.91183 0.00064 -0.00544 0.00477 -0.00096 1.91087 A10 1.85359 0.00067 0.00885 -0.00146 0.00743 1.86102 A11 1.93950 -0.00065 -0.01234 0.00100 -0.01158 1.92791 A12 1.87665 -0.00018 0.00025 0.00102 0.00128 1.87793 A13 1.88450 -0.00094 0.00759 -0.01721 -0.00962 1.87488 A14 1.89937 -0.00002 -0.00241 0.00070 -0.00171 1.89766 D1 1.11219 -0.00063 -0.01993 -0.04379 -0.06360 1.04859 D2 -3.11099 -0.00008 -0.00205 -0.04879 -0.05078 3.12141 D3 -1.05396 0.00019 0.00417 -0.04350 -0.03929 -1.09325 D4 -3.00114 -0.00080 -0.01350 -0.05159 -0.06510 -3.06624 D5 -0.94113 -0.00024 0.00438 -0.05660 -0.05229 -0.99341 D6 1.11590 0.00003 0.01060 -0.05130 -0.04079 1.07511 D7 -0.92535 -0.00036 -0.00510 -0.04202 -0.04708 -0.97243 D8 1.13466 0.00019 0.01279 -0.04703 -0.03426 1.10040 D9 -3.09149 0.00046 0.01901 -0.04173 -0.02277 -3.11426 D10 1.15533 0.00060 0.05027 0.05069 0.10091 1.25624 D11 -1.00184 0.00045 0.03929 0.05368 0.09293 -0.90891 D12 -3.04895 0.00052 0.03643 0.05228 0.08882 -2.96014 D13 -0.94507 0.00075 0.06282 0.06026 0.12294 -0.82213 D14 -3.04170 0.00046 0.04124 0.06284 0.10403 -2.93767 D15 1.20569 0.00063 0.04213 0.06195 0.10427 1.30996 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.154356 0.001800 NO RMS Displacement 0.039822 0.001200 NO Predicted change in Energy=-2.942805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017288 -0.008908 0.032263 2 6 0 -0.032915 -0.031148 1.547817 3 8 0 1.264704 0.019073 2.117638 4 1 0 1.811000 -0.626524 1.650449 5 1 0 -0.576097 0.835610 1.930567 6 1 0 -0.566796 -0.934189 1.884635 7 8 0 0.751498 -1.129306 -0.474160 8 1 0 0.223723 -1.926664 -0.350658 9 1 0 -0.993212 0.028941 -0.392588 10 1 0 0.569659 0.870193 -0.301295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516548 0.000000 3 O 2.430148 1.418109 0.000000 4 H 2.493467 1.940369 0.966179 0.000000 5 H 2.160757 1.092160 2.022442 2.813278 0.000000 6 H 2.151414 1.101797 2.077833 2.409028 1.770419 7 O 1.432068 2.430976 2.880898 2.426788 3.377293 8 H 1.966477 2.695005 3.310894 2.866050 3.670675 9 H 1.096832 2.165861 3.376317 3.530898 2.494343 10 H 1.090502 2.143532 2.656827 2.755068 2.509016 6 7 8 9 10 6 H 0.000000 7 O 2.709222 0.000000 8 H 2.570304 0.964147 0.000000 9 H 2.509023 2.095757 2.303709 0.000000 10 H 3.053787 2.015179 2.818602 1.777246 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679462 0.589779 -0.298258 2 6 0 0.715884 0.564107 0.295266 3 8 0 1.463081 -0.549374 -0.166133 4 1 0 0.898404 -1.329393 -0.087322 5 1 0 1.275827 1.456813 0.008293 6 1 0 0.647386 0.553024 1.394876 7 8 0 -1.409171 -0.591334 0.052901 8 1 0 -1.640192 -0.545969 0.987861 9 1 0 -1.218221 1.495195 0.006705 10 1 0 -0.613019 0.572678 -1.386600 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3499068 5.4567542 4.5692877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8729336444 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.27D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.002668 -0.001773 0.003186 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339593999 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0037 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 0.000639533 0.000607549 -0.000195440 2 6 -0.000358198 -0.001705444 0.000990672 3 8 0.000983497 -0.000244398 0.000684696 4 1 -0.000385155 0.000270048 -0.000279131 5 1 -0.000249450 0.000397590 -0.000882586 6 1 -0.000235513 0.000572616 0.000152830 7 8 -0.000130163 -0.000146476 0.000183963 8 1 0.000007295 -0.000005164 -0.000343927 9 1 0.000169390 -0.000194772 0.000342847 10 1 -0.000441236 0.000448452 -0.000653923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705444 RMS 0.000554790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146770 RMS 0.000395663 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.25D-04 DEPred=-2.94D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4853D-01 8.7910D-01 Trust test= 1.11D+00 RLast= 2.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00326 0.00742 0.01402 0.04973 0.05706 Eigenvalues --- 0.05811 0.06681 0.11542 0.11906 0.13948 Eigenvalues --- 0.14193 0.16001 0.18894 0.20788 0.22129 Eigenvalues --- 0.29859 0.33764 0.33970 0.34414 0.34784 Eigenvalues --- 0.41549 0.42434 0.54699 0.55184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.47132568D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42660 -0.42660 Iteration 1 RMS(Cart)= 0.01792116 RMS(Int)= 0.00022082 Iteration 2 RMS(Cart)= 0.00021836 RMS(Int)= 0.00002594 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86586 0.00069 -0.00046 0.00228 0.00182 2.86768 R2 2.70622 0.00011 0.00397 -0.00130 0.00267 2.70889 R3 2.07271 -0.00030 -0.00153 0.00019 -0.00135 2.07137 R4 2.06075 0.00034 -0.00008 0.00056 0.00048 2.06123 R5 2.67984 0.00071 -0.00140 0.00289 0.00149 2.68133 R6 2.06388 0.00013 -0.00007 0.00075 0.00068 2.06456 R7 2.08210 -0.00031 0.00042 -0.00110 -0.00068 2.08141 R8 1.82581 -0.00026 0.00118 -0.00060 0.00057 1.82639 R9 1.82197 -0.00004 -0.00013 -0.00010 -0.00023 1.82175 A1 1.93788 0.00040 -0.00869 0.00693 -0.00177 1.93612 A2 1.93596 -0.00048 0.00744 -0.00767 -0.00025 1.93571 A3 1.91162 0.00052 0.00044 0.00402 0.00439 1.91602 A4 1.94159 -0.00008 0.00013 -0.00157 -0.00140 1.94019 A5 1.83676 -0.00014 -0.00178 0.00229 0.00047 1.83723 A6 1.89691 -0.00018 0.00229 -0.00354 -0.00129 1.89562 A7 1.95061 0.00012 -0.00540 0.00341 -0.00201 1.94859 A8 1.93376 -0.00115 0.00747 -0.01226 -0.00479 1.92897 A9 1.91087 0.00040 -0.00041 0.00238 0.00190 1.91277 A10 1.86102 0.00058 0.00317 0.00245 0.00564 1.86666 A11 1.92791 -0.00006 -0.00494 0.00502 0.00003 1.92794 A12 1.87793 0.00010 0.00055 -0.00125 -0.00071 1.87722 A13 1.87488 -0.00072 -0.00410 0.00068 -0.00343 1.87145 A14 1.89766 0.00028 -0.00073 0.00169 0.00096 1.89862 D1 1.04859 0.00013 -0.02713 -0.00505 -0.03215 1.01643 D2 3.12141 0.00018 -0.02166 -0.00789 -0.02954 3.09187 D3 -1.09325 -0.00015 -0.01676 -0.01541 -0.03216 -1.12541 D4 -3.06624 -0.00003 -0.02777 -0.00763 -0.03542 -3.10166 D5 -0.99341 0.00001 -0.02231 -0.01047 -0.03281 -1.02623 D6 1.07511 -0.00031 -0.01740 -0.01799 -0.03542 1.03968 D7 -0.97243 -0.00023 -0.02008 -0.01426 -0.03433 -1.00676 D8 1.10040 -0.00018 -0.01462 -0.01710 -0.03172 1.06868 D9 -3.11426 -0.00051 -0.00971 -0.02462 -0.03433 3.13459 D10 1.25624 -0.00020 0.04305 -0.00923 0.03381 1.29005 D11 -0.90891 0.00019 0.03964 -0.00319 0.03643 -0.87248 D12 -2.96014 0.00053 0.03789 0.00048 0.03840 -2.92174 D13 -0.82213 -0.00035 0.05245 -0.01548 0.03693 -0.78520 D14 -2.93767 0.00062 0.04438 -0.00402 0.04036 -2.89731 D15 1.30996 0.00020 0.04448 -0.00653 0.03799 1.34795 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.036802 0.001800 NO RMS Displacement 0.017916 0.001200 NO Predicted change in Energy=-4.820977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016641 -0.010001 0.036784 2 6 0 -0.034923 -0.027508 1.553318 3 8 0 1.264932 -0.000153 2.121560 4 1 0 1.805142 -0.633906 1.631030 5 1 0 -0.565207 0.850844 1.928671 6 1 0 -0.585392 -0.918652 1.893918 7 8 0 0.767450 -1.124175 -0.462990 8 1 0 0.238412 -1.924069 -0.364829 9 1 0 -0.993318 0.009466 -0.388753 10 1 0 0.555114 0.875231 -0.304042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517511 0.000000 3 O 2.429942 1.418897 0.000000 4 H 2.475806 1.938968 0.966483 0.000000 5 H 2.158434 1.092517 2.027513 2.812761 0.000000 6 H 2.153378 1.101437 2.078258 2.421744 1.769953 7 O 1.433482 2.431456 2.861959 2.387904 3.375902 8 H 1.968282 2.711263 3.307163 2.846510 3.688644 9 H 1.096120 2.165993 3.376604 3.510674 2.502328 10 H 1.090757 2.147758 2.674637 2.754010 2.498143 6 7 8 9 10 6 H 0.000000 7 O 2.725332 0.000000 8 H 2.606042 0.964027 0.000000 9 H 2.497677 2.095462 2.292660 0.000000 10 H 3.057744 2.016922 2.817814 1.776053 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680005 0.595609 -0.292689 2 6 0 0.721579 0.569343 0.288442 3 8 0 1.453909 -0.559367 -0.162085 4 1 0 0.868860 -1.325693 -0.094626 5 1 0 1.280782 1.455743 -0.020071 6 1 0 0.665581 0.578012 1.388420 7 8 0 -1.399791 -0.595114 0.052213 8 1 0 -1.648912 -0.548789 0.982342 9 1 0 -1.220762 1.492574 0.030598 10 1 0 -0.627937 0.594285 -1.382202 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2164896 5.5074617 4.5804458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9166477209 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000537 -0.001282 0.001002 Ang= 0.20 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339657848 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0037 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 0.001031047 -0.000009241 -0.000231019 2 6 -0.000090050 -0.001416058 0.000495956 3 8 0.000221964 0.000166952 0.000292287 4 1 -0.000457798 0.000193776 -0.000091940 5 1 0.000137017 0.000262919 -0.000503586 6 1 -0.000054683 0.000321210 0.000067031 7 8 -0.000448674 0.000305002 0.000163934 8 1 0.000036432 -0.000013289 -0.000152646 9 1 -0.000119701 -0.000032902 0.000266582 10 1 -0.000255553 0.000221631 -0.000306598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416058 RMS 0.000403611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706131 RMS 0.000270116 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.38D-05 DEPred=-4.82D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.4270D+00 4.0682D-01 Trust test= 1.32D+00 RLast= 1.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00286 0.00728 0.01402 0.04950 0.05640 Eigenvalues --- 0.05863 0.06628 0.11600 0.11635 0.13071 Eigenvalues --- 0.13999 0.15994 0.18066 0.21116 0.22136 Eigenvalues --- 0.29642 0.33835 0.33970 0.34331 0.34705 Eigenvalues --- 0.41767 0.43368 0.54694 0.55203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.24386740D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52615 -0.55301 0.02686 Iteration 1 RMS(Cart)= 0.00869239 RMS(Int)= 0.00005118 Iteration 2 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86768 0.00027 0.00099 0.00030 0.00128 2.86896 R2 2.70889 -0.00045 0.00116 -0.00145 -0.00030 2.70859 R3 2.07137 0.00001 -0.00061 0.00049 -0.00012 2.07124 R4 2.06123 0.00015 0.00026 0.00004 0.00030 2.06153 R5 2.68133 -0.00013 0.00087 -0.00114 -0.00027 2.68106 R6 2.06456 -0.00003 0.00036 -0.00003 0.00033 2.06489 R7 2.08141 -0.00021 -0.00039 -0.00063 -0.00101 2.08040 R8 1.82639 -0.00034 0.00023 -0.00045 -0.00022 1.82616 R9 1.82175 -0.00002 -0.00011 -0.00008 -0.00019 1.82156 A1 1.93612 0.00044 -0.00038 0.00243 0.00204 1.93816 A2 1.93571 -0.00050 -0.00060 -0.00377 -0.00436 1.93135 A3 1.91602 0.00025 0.00228 0.00117 0.00346 1.91947 A4 1.94019 -0.00003 -0.00075 -0.00001 -0.00076 1.93943 A5 1.83723 -0.00010 0.00036 0.00119 0.00154 1.83877 A6 1.89562 -0.00003 -0.00082 -0.00077 -0.00159 1.89403 A7 1.94859 0.00028 -0.00072 0.00148 0.00076 1.94935 A8 1.92897 -0.00071 -0.00299 -0.00397 -0.00696 1.92201 A9 1.91277 0.00023 0.00103 0.00251 0.00354 1.91631 A10 1.86666 0.00007 0.00277 -0.00198 0.00078 1.86744 A11 1.92794 -0.00004 0.00033 0.00044 0.00076 1.92870 A12 1.87722 0.00015 -0.00041 0.00138 0.00097 1.87819 A13 1.87145 -0.00067 -0.00154 -0.00261 -0.00415 1.86730 A14 1.89862 0.00018 0.00055 0.00056 0.00111 1.89973 D1 1.01643 0.00025 -0.01521 0.00502 -0.01019 1.00624 D2 3.09187 0.00005 -0.01418 0.00087 -0.01331 3.07856 D3 -1.12541 -0.00005 -0.01586 0.00170 -0.01417 -1.13957 D4 -3.10166 0.00017 -0.01689 0.00404 -0.01285 -3.11451 D5 -1.02623 -0.00003 -0.01586 -0.00011 -0.01596 -1.04219 D6 1.03968 -0.00013 -0.01754 0.00072 -0.01682 1.02286 D7 -1.00676 -0.00003 -0.01680 0.00144 -0.01537 -1.02212 D8 1.06868 -0.00023 -0.01577 -0.00271 -0.01848 1.05020 D9 3.13459 -0.00033 -0.01745 -0.00188 -0.01934 3.11525 D10 1.29005 -0.00020 0.01508 0.00007 0.01514 1.30520 D11 -0.87248 0.00015 0.01667 0.00318 0.01986 -0.85263 D12 -2.92174 0.00026 0.01782 0.00342 0.02124 -2.90049 D13 -0.78520 -0.00033 0.01613 -0.00301 0.01312 -0.77208 D14 -2.89731 0.00033 0.01844 0.00228 0.02072 -2.87658 D15 1.34795 0.00013 0.01719 0.00153 0.01871 1.36666 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.022272 0.001800 NO RMS Displacement 0.008693 0.001200 NO Predicted change in Energy=-1.627839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017954 -0.011604 0.038943 2 6 0 -0.034734 -0.027478 1.556135 3 8 0 1.264317 -0.007024 2.126143 4 1 0 1.801628 -0.636289 1.626961 5 1 0 -0.558661 0.858306 1.923379 6 1 0 -0.593153 -0.911504 1.900590 7 8 0 0.773596 -1.121977 -0.461555 8 1 0 0.243795 -1.922759 -0.376615 9 1 0 -0.993566 0.000033 -0.382992 10 1 0 0.547677 0.877373 -0.306321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518190 0.000000 3 O 2.431017 1.418753 0.000000 4 H 2.468507 1.935948 0.966364 0.000000 5 H 2.154142 1.092694 2.028092 2.809384 0.000000 6 H 2.156155 1.100901 2.078257 2.426024 1.770293 7 O 1.433325 2.433598 2.860089 2.377949 3.374069 8 H 1.968809 2.721249 3.312900 2.845377 3.697057 9 H 1.096055 2.163407 3.375477 3.501132 2.499024 10 H 1.090914 2.150977 2.685631 2.757018 2.489158 6 7 8 9 10 6 H 0.000000 7 O 2.737158 0.000000 8 H 2.628457 0.963928 0.000000 9 H 2.491180 2.094741 2.286533 0.000000 10 H 3.061378 2.018052 2.817450 1.775115 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680082 0.596328 -0.290183 2 6 0 0.724268 0.569984 0.286019 3 8 0 1.452939 -0.562623 -0.160187 4 1 0 0.860029 -1.323022 -0.096067 5 1 0 1.279468 1.454231 -0.036226 6 1 0 0.676499 0.589104 1.385717 7 8 0 -1.399119 -0.595605 0.051434 8 1 0 -1.658003 -0.548108 0.978731 9 1 0 -1.218025 1.491277 0.043016 10 1 0 -0.635643 0.604468 -1.380161 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2021831 5.5111605 4.5764597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9048010058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000247 -0.000465 0.000491 Ang= 0.08 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339676622 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0037 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 0.000391539 -0.000385165 -0.000160987 2 6 -0.000039133 -0.000223247 0.000093955 3 8 0.000081178 0.000048863 -0.000034770 4 1 -0.000018992 0.000027695 0.000064160 5 1 0.000045138 0.000057281 -0.000126380 6 1 -0.000050596 0.000043573 -0.000074221 7 8 -0.000254228 0.000329777 0.000183445 8 1 0.000030300 -0.000003355 -0.000038062 9 1 -0.000133901 0.000057598 0.000079147 10 1 -0.000051304 0.000046980 0.000013714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391539 RMS 0.000150157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420721 RMS 0.000095147 Search for a local minimum. Step number 6 out of a maximum of 48 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 3 4 5 6 DE= -1.88D-05 DEPred=-1.63D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 1.4270D+00 1.9647D-01 Trust test= 1.15D+00 RLast= 6.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00748 0.01395 0.05014 0.05331 Eigenvalues --- 0.05877 0.06044 0.11046 0.11749 0.12876 Eigenvalues --- 0.14021 0.15986 0.18211 0.20595 0.22148 Eigenvalues --- 0.29846 0.33877 0.33982 0.34294 0.34738 Eigenvalues --- 0.41768 0.43441 0.54681 0.55073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.61999279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12820 -0.05456 -0.12927 0.05563 Iteration 1 RMS(Cart)= 0.00196271 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86896 -0.00008 0.00036 -0.00054 -0.00018 2.86878 R2 2.70859 -0.00042 -0.00036 -0.00089 -0.00125 2.70734 R3 2.07124 0.00009 0.00009 0.00029 0.00038 2.07162 R4 2.06153 0.00001 0.00008 -0.00006 0.00002 2.06155 R5 2.68106 0.00007 0.00026 -0.00009 0.00017 2.68122 R6 2.06489 -0.00002 0.00010 -0.00009 0.00001 2.06491 R7 2.08040 -0.00003 -0.00023 0.00001 -0.00022 2.08018 R8 1.82616 -0.00006 -0.00014 -0.00001 -0.00015 1.82601 R9 1.82156 -0.00002 -0.00002 -0.00003 -0.00005 1.82151 A1 1.93816 0.00009 0.00126 -0.00016 0.00110 1.93926 A2 1.93135 -0.00015 -0.00155 -0.00023 -0.00177 1.92957 A3 1.91947 -0.00003 0.00071 -0.00090 -0.00019 1.91929 A4 1.93943 0.00007 -0.00022 0.00109 0.00087 1.94029 A5 1.83877 0.00000 0.00046 0.00006 0.00052 1.83928 A6 1.89403 0.00002 -0.00060 0.00014 -0.00045 1.89359 A7 1.94935 0.00011 0.00065 0.00021 0.00086 1.95021 A8 1.92201 -0.00018 -0.00222 -0.00018 -0.00240 1.91961 A9 1.91631 -0.00005 0.00065 -0.00042 0.00024 1.91655 A10 1.86744 -0.00001 0.00010 -0.00039 -0.00029 1.86714 A11 1.92870 0.00005 0.00074 0.00035 0.00109 1.92979 A12 1.87819 0.00007 0.00000 0.00044 0.00044 1.87864 A13 1.86730 0.00005 -0.00025 0.00069 0.00044 1.86774 A14 1.89973 0.00007 0.00031 0.00023 0.00054 1.90027 D1 1.00624 0.00004 -0.00014 -0.00028 -0.00041 1.00583 D2 3.07856 -0.00001 -0.00106 -0.00075 -0.00180 3.07676 D3 -1.13957 -0.00006 -0.00200 -0.00057 -0.00257 -1.14214 D4 -3.11451 0.00009 -0.00063 0.00085 0.00021 -3.11430 D5 -1.04219 0.00004 -0.00155 0.00037 -0.00118 -1.04336 D6 1.02286 -0.00001 -0.00250 0.00055 -0.00194 1.02092 D7 -1.02212 0.00000 -0.00188 0.00030 -0.00159 -1.02371 D8 1.05020 -0.00005 -0.00280 -0.00018 -0.00298 1.04722 D9 3.11525 -0.00010 -0.00374 0.00000 -0.00374 3.11151 D10 1.30520 -0.00002 -0.00118 0.00142 0.00023 1.30543 D11 -0.85263 0.00006 0.00006 0.00104 0.00110 -0.85152 D12 -2.90049 -0.00000 0.00061 0.00029 0.00090 -2.89960 D13 -0.77208 -0.00008 -0.00244 -0.00076 -0.00320 -0.77528 D14 -2.87658 0.00007 -0.00016 -0.00042 -0.00057 -2.87715 D15 1.36666 -0.00003 -0.00060 -0.00090 -0.00151 1.36515 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.005797 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-1.293913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017951 -0.012213 0.038902 2 6 0 -0.034161 -0.027836 1.556019 3 8 0 1.264686 -0.006844 2.126689 4 1 0 1.801962 -0.638007 1.630029 5 1 0 -0.557392 0.859349 1.920887 6 1 0 -0.593940 -0.910653 1.900997 7 8 0 0.773647 -1.121102 -0.462911 8 1 0 0.244895 -1.922596 -0.378442 9 1 0 -0.994658 -0.000797 -0.380938 10 1 0 0.545861 0.877777 -0.306566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518092 0.000000 3 O 2.431714 1.418841 0.000000 4 H 2.471032 1.936268 0.966283 0.000000 5 H 2.152326 1.092702 2.027957 2.809488 0.000000 6 H 2.156155 1.100785 2.079013 2.426541 1.770491 7 O 1.432665 2.433899 2.861594 2.381430 3.372884 8 H 1.968564 2.722155 3.314478 2.847557 3.697269 9 H 1.096254 2.162195 3.375332 3.503014 2.495887 10 H 1.090926 2.150763 2.687005 2.761483 2.485770 6 7 8 9 10 6 H 0.000000 7 O 2.739095 0.000000 8 H 2.631257 0.963901 0.000000 9 H 2.489105 2.094924 2.286878 0.000000 10 H 3.061202 2.017882 2.817417 1.774999 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680506 0.595725 -0.289583 2 6 0 0.724051 0.569834 0.285875 3 8 0 1.453912 -0.562180 -0.160170 4 1 0 0.863084 -1.323855 -0.093263 5 1 0 1.277140 1.454425 -0.039066 6 1 0 0.677149 0.591066 1.385455 7 8 0 -1.399692 -0.595654 0.050887 8 1 0 -1.658952 -0.549202 0.978105 9 1 0 -1.217063 1.491286 0.044856 10 1 0 -0.636387 0.605597 -1.379572 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2113620 5.5072019 4.5737222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8974814101 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000016 0.000005 -0.000151 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339677996 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0037 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 0.000156580 -0.000175665 -0.000101847 2 6 0.000011199 0.000055690 0.000029473 3 8 -0.000055455 -0.000002995 -0.000026508 4 1 0.000000591 0.000009223 -0.000001926 5 1 0.000010654 -0.000004525 0.000025643 6 1 0.000013953 -0.000020466 0.000002746 7 8 -0.000110327 0.000114517 0.000089642 8 1 0.000003612 -0.000005250 -0.000031919 9 1 -0.000025946 0.000010746 0.000011197 10 1 -0.000004861 0.000018724 0.000003500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175665 RMS 0.000060777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160100 RMS 0.000031515 Search for a local minimum. Step number 7 out of a maximum of 48 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 3 4 5 6 7 DE= -1.37D-06 DEPred=-1.29D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 1.4270D+00 2.5367D-02 Trust test= 1.06D+00 RLast= 8.46D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00797 0.01345 0.04874 0.05108 Eigenvalues --- 0.05933 0.06123 0.11208 0.11951 0.12919 Eigenvalues --- 0.13956 0.15886 0.18274 0.20181 0.22286 Eigenvalues --- 0.30058 0.33716 0.33956 0.34298 0.34745 Eigenvalues --- 0.38904 0.44004 0.54678 0.55056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.43835713D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09292 0.06290 -0.28812 0.16513 -0.03284 Iteration 1 RMS(Cart)= 0.00062047 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86878 0.00003 -0.00009 0.00019 0.00009 2.86887 R2 2.70734 -0.00016 -0.00021 -0.00026 -0.00047 2.70688 R3 2.07162 0.00002 0.00008 -0.00002 0.00006 2.07168 R4 2.06155 0.00001 -0.00002 0.00007 0.00005 2.06160 R5 2.68122 -0.00006 -0.00033 0.00024 -0.00010 2.68112 R6 2.06491 0.00000 -0.00004 0.00005 0.00001 2.06492 R7 2.08018 0.00001 -0.00006 0.00007 0.00002 2.08020 R8 1.82601 -0.00001 -0.00003 0.00003 -0.00000 1.82601 R9 1.82151 -0.00000 -0.00001 0.00001 -0.00001 1.82150 A1 1.93926 0.00002 -0.00001 0.00011 0.00010 1.93936 A2 1.92957 -0.00002 -0.00024 0.00002 -0.00022 1.92935 A3 1.91929 -0.00002 -0.00003 -0.00010 -0.00013 1.91915 A4 1.94029 -0.00000 0.00016 -0.00002 0.00014 1.94043 A5 1.83928 0.00001 0.00009 0.00014 0.00023 1.83951 A6 1.89359 0.00000 0.00006 -0.00015 -0.00010 1.89349 A7 1.95021 -0.00001 0.00005 -0.00015 -0.00010 1.95010 A8 1.91961 0.00004 -0.00010 0.00025 0.00015 1.91975 A9 1.91655 -0.00001 0.00029 -0.00037 -0.00008 1.91646 A10 1.86714 -0.00002 -0.00041 0.00041 0.00000 1.86715 A11 1.92979 0.00000 -0.00016 0.00011 -0.00006 1.92974 A12 1.87864 -0.00000 0.00033 -0.00022 0.00011 1.87874 A13 1.86774 0.00000 -0.00047 0.00053 0.00006 1.86781 A14 1.90027 0.00003 0.00004 0.00025 0.00029 1.90057 D1 1.00583 0.00001 0.00054 -0.00012 0.00043 1.00625 D2 3.07676 0.00000 -0.00000 0.00046 0.00046 3.07722 D3 -1.14214 0.00002 0.00052 0.00011 0.00063 -1.14152 D4 -3.11430 0.00001 0.00057 -0.00005 0.00052 -3.11378 D5 -1.04336 0.00000 0.00003 0.00053 0.00055 -1.04281 D6 1.02092 0.00002 0.00055 0.00018 0.00072 1.02164 D7 -1.02371 -0.00001 0.00045 -0.00029 0.00017 -1.02354 D8 1.04722 -0.00001 -0.00008 0.00028 0.00020 1.04742 D9 3.11151 0.00000 0.00043 -0.00007 0.00037 3.11188 D10 1.30543 0.00001 0.00122 0.00060 0.00182 1.30725 D11 -0.85152 0.00002 0.00143 0.00051 0.00194 -0.84958 D12 -2.89960 0.00001 0.00123 0.00062 0.00185 -2.89775 D13 -0.77528 0.00002 0.00090 0.00002 0.00092 -0.77436 D14 -2.87715 -0.00001 0.00125 -0.00045 0.00080 -2.87636 D15 1.36515 0.00000 0.00117 -0.00048 0.00070 1.36585 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002306 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.121058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018219 -0.012492 0.039001 2 6 0 -0.034199 -0.027826 1.556160 3 8 0 1.264543 -0.006563 2.126932 4 1 0 1.802216 -0.637128 1.629947 5 1 0 -0.557620 0.859306 1.920901 6 1 0 -0.593781 -0.910786 1.901120 7 8 0 0.773523 -1.121469 -0.462505 8 1 0 0.244102 -1.922685 -0.379662 9 1 0 -0.994426 -0.000751 -0.380827 10 1 0 0.546273 0.877471 -0.306400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518142 0.000000 3 O 2.431629 1.418790 0.000000 4 H 2.470613 1.936263 0.966281 0.000000 5 H 2.152480 1.092706 2.027919 2.809412 0.000000 6 H 2.156145 1.100794 2.078937 2.426773 1.770571 7 O 1.432418 2.433820 2.861696 2.381418 3.372838 8 H 1.968537 2.723115 3.315998 2.849369 3.697949 9 H 1.096286 2.162103 3.375179 3.502770 2.495686 10 H 1.090953 2.150731 2.686733 2.760588 2.485917 6 7 8 9 10 6 H 0.000000 7 O 2.738728 0.000000 8 H 2.632101 0.963897 0.000000 9 H 2.489169 2.094832 2.286435 0.000000 10 H 3.061165 2.017863 2.817366 1.774984 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680456 0.595427 -0.289789 2 6 0 0.724065 0.569816 0.285904 3 8 0 1.454028 -0.562133 -0.159976 4 1 0 0.863026 -1.323742 -0.093887 5 1 0 1.277184 1.454431 -0.038937 6 1 0 0.676896 0.590949 1.385484 7 8 0 -1.399681 -0.595526 0.051043 8 1 0 -1.660660 -0.548140 0.977726 9 1 0 -1.216845 1.491300 0.044187 10 1 0 -0.636028 0.605019 -1.379795 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2155351 5.5066201 4.5737812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9006767501 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000095 0.000052 0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339678147 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0037 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 0.000031356 -0.000062636 -0.000042124 2 6 0.000010128 0.000025214 0.000002758 3 8 -0.000010844 0.000007614 -0.000007822 4 1 -0.000005953 -0.000006260 0.000006629 5 1 0.000007143 -0.000007790 0.000013958 6 1 0.000007080 -0.000008991 0.000003363 7 8 -0.000031649 0.000033073 0.000031235 8 1 0.000004787 0.000008713 -0.000011691 9 1 -0.000008908 0.000007016 0.000002753 10 1 -0.000003140 0.000004048 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062636 RMS 0.000019749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052373 RMS 0.000011150 Search for a local minimum. Step number 8 out of a maximum of 48 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 3 4 5 6 7 8 DE= -1.51D-07 DEPred=-1.12D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.89D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00795 0.01201 0.05043 0.05308 Eigenvalues --- 0.05889 0.06108 0.11153 0.11605 0.12874 Eigenvalues --- 0.13904 0.15502 0.18341 0.20062 0.22654 Eigenvalues --- 0.29710 0.32804 0.33957 0.34302 0.34743 Eigenvalues --- 0.35143 0.44237 0.54738 0.55114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.92629045D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40481 -0.16556 -0.28306 0.04057 0.00804 RFO-DIIS coefs: -0.00479 Iteration 1 RMS(Cart)= 0.00030671 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86887 0.00002 -0.00007 0.00017 0.00010 2.86897 R2 2.70688 -0.00005 -0.00044 0.00015 -0.00029 2.70659 R3 2.07168 0.00001 0.00011 -0.00006 0.00005 2.07173 R4 2.06160 0.00000 0.00001 0.00001 0.00002 2.06162 R5 2.68112 -0.00002 -0.00001 -0.00005 -0.00006 2.68107 R6 2.06492 -0.00000 -0.00001 -0.00001 -0.00002 2.06490 R7 2.08020 0.00000 0.00001 0.00001 0.00002 2.08022 R8 1.82601 -0.00000 -0.00002 -0.00000 -0.00002 1.82599 R9 1.82150 -0.00001 -0.00001 -0.00002 -0.00002 1.82148 A1 1.93936 0.00000 0.00012 -0.00001 0.00011 1.93946 A2 1.92935 -0.00000 -0.00024 0.00014 -0.00010 1.92925 A3 1.91915 -0.00001 -0.00026 0.00014 -0.00012 1.91903 A4 1.94043 0.00000 0.00030 -0.00017 0.00014 1.94057 A5 1.83951 0.00000 0.00013 -0.00007 0.00006 1.83957 A6 1.89349 -0.00000 -0.00005 -0.00004 -0.00008 1.89340 A7 1.95010 0.00001 0.00008 -0.00000 0.00007 1.95018 A8 1.91975 0.00001 -0.00011 0.00023 0.00012 1.91987 A9 1.91646 -0.00000 -0.00014 0.00012 -0.00002 1.91644 A10 1.86715 -0.00001 -0.00009 -0.00001 -0.00010 1.86705 A11 1.92974 -0.00001 0.00015 -0.00025 -0.00010 1.92964 A12 1.87874 -0.00000 0.00011 -0.00009 0.00002 1.87877 A13 1.86781 -0.00000 0.00028 -0.00027 0.00001 1.86782 A14 1.90057 0.00001 0.00019 -0.00006 0.00013 1.90070 D1 1.00625 -0.00000 0.00032 -0.00012 0.00020 1.00645 D2 3.07722 -0.00000 0.00019 0.00001 0.00020 3.07742 D3 -1.14152 0.00000 0.00018 0.00012 0.00029 -1.14123 D4 -3.11378 0.00000 0.00063 -0.00024 0.00038 -3.11339 D5 -1.04281 0.00000 0.00050 -0.00011 0.00038 -1.04243 D6 1.02164 0.00001 0.00048 -0.00001 0.00047 1.02211 D7 -1.02354 -0.00000 0.00025 -0.00011 0.00014 -1.02340 D8 1.04742 -0.00000 0.00012 0.00002 0.00014 1.04756 D9 3.11188 0.00000 0.00010 0.00012 0.00023 3.11210 D10 1.30725 0.00001 0.00050 0.00015 0.00065 1.30791 D11 -0.84958 0.00001 0.00051 0.00010 0.00060 -0.84898 D12 -2.89775 0.00000 0.00033 0.00027 0.00060 -2.89715 D13 -0.77436 -0.00000 -0.00050 -0.00018 -0.00068 -0.77504 D14 -2.87636 -0.00002 -0.00035 -0.00045 -0.00081 -2.87716 D15 1.36585 -0.00000 -0.00052 -0.00020 -0.00073 1.36512 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.933274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4324 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,10) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4188 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9663 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.1169 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5437 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9592 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.1787 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.3962 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7327 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.9938 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8052 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.9796 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5659 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.644 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0174 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.8945 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 57.6539 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 176.3114 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -65.404 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -178.4063 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -59.7488 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 58.5357 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -58.6446 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.0129 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 178.2974 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 74.9001 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -48.6776 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -166.0287 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -44.3675 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -164.8031 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 78.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018219 -0.012492 0.039001 2 6 0 -0.034199 -0.027826 1.556160 3 8 0 1.264543 -0.006563 2.126932 4 1 0 1.802216 -0.637128 1.629947 5 1 0 -0.557620 0.859306 1.920901 6 1 0 -0.593781 -0.910786 1.901120 7 8 0 0.773523 -1.121469 -0.462505 8 1 0 0.244102 -1.922685 -0.379662 9 1 0 -0.994426 -0.000751 -0.380827 10 1 0 0.546273 0.877471 -0.306400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518142 0.000000 3 O 2.431629 1.418790 0.000000 4 H 2.470613 1.936263 0.966281 0.000000 5 H 2.152480 1.092706 2.027919 2.809412 0.000000 6 H 2.156145 1.100794 2.078937 2.426773 1.770571 7 O 1.432418 2.433820 2.861696 2.381418 3.372838 8 H 1.968537 2.723115 3.315998 2.849369 3.697949 9 H 1.096286 2.162103 3.375179 3.502770 2.495686 10 H 1.090953 2.150731 2.686733 2.760588 2.485917 6 7 8 9 10 6 H 0.000000 7 O 2.738728 0.000000 8 H 2.632101 0.963897 0.000000 9 H 2.489169 2.094832 2.286435 0.000000 10 H 3.061165 2.017863 2.817366 1.774984 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680456 0.595427 -0.289789 2 6 0 0.724065 0.569816 0.285904 3 8 0 1.454028 -0.562133 -0.159976 4 1 0 0.863026 -1.323742 -0.093887 5 1 0 1.277184 1.454431 -0.038937 6 1 0 0.676896 0.590949 1.385484 7 8 0 -1.399681 -0.595526 0.051043 8 1 0 -1.660660 -0.548140 0.977726 9 1 0 -1.216845 1.491300 0.044187 10 1 0 -0.636028 0.605019 -1.379795 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2155351 5.5066201 4.5737812 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14252 -19.12414 -10.22780 -10.22259 -1.04644 Alpha occ. eigenvalues -- -1.02003 -0.74903 -0.63932 -0.53267 -0.50839 Alpha occ. eigenvalues -- -0.47348 -0.45031 -0.41237 -0.35683 -0.35100 Alpha occ. eigenvalues -- -0.30796 -0.27825 Alpha virt. eigenvalues -- -0.01005 0.01564 0.02832 0.03272 0.06127 Alpha virt. eigenvalues -- 0.06800 0.07705 0.11153 0.11900 0.13874 Alpha virt. eigenvalues -- 0.15963 0.17175 0.17989 0.18448 0.19940 Alpha virt. eigenvalues -- 0.22055 0.22285 0.23094 0.23756 0.24634 Alpha virt. eigenvalues -- 0.26150 0.27022 0.28027 0.31622 0.33930 Alpha virt. eigenvalues -- 0.43704 0.44154 0.46651 0.48383 0.51117 Alpha virt. eigenvalues -- 0.53285 0.54923 0.57822 0.62714 0.63372 Alpha virt. eigenvalues -- 0.65702 0.66479 0.72470 0.73519 0.82162 Alpha virt. eigenvalues -- 0.82950 0.89354 0.95392 0.96973 0.98937 Alpha virt. eigenvalues -- 1.03159 1.04372 1.06272 1.10791 1.11719 Alpha virt. eigenvalues -- 1.15608 1.19961 1.23311 1.29823 1.32678 Alpha virt. eigenvalues -- 1.34530 1.37994 1.44085 1.46708 1.49939 Alpha virt. eigenvalues -- 1.53932 1.66940 1.69132 1.72524 1.75075 Alpha virt. eigenvalues -- 1.79397 1.81873 1.83542 1.92152 1.99740 Alpha virt. eigenvalues -- 2.05988 2.07729 2.12193 2.16604 2.17736 Alpha virt. eigenvalues -- 2.21318 2.25465 2.27343 2.31572 2.43396 Alpha virt. eigenvalues -- 2.46898 2.48762 2.53481 2.59835 2.65177 Alpha virt. eigenvalues -- 2.71188 2.71897 2.78552 2.80064 2.94371 Alpha virt. eigenvalues -- 2.99509 3.14564 3.27368 3.32360 3.34506 Alpha virt. eigenvalues -- 3.36498 3.41295 3.46419 3.49360 3.52611 Alpha virt. eigenvalues -- 3.53116 3.56747 3.83573 3.92852 4.20280 Alpha virt. eigenvalues -- 4.21370 4.43763 5.02720 5.04589 5.35270 Alpha virt. eigenvalues -- 5.41848 5.73389 5.75233 6.85811 6.89032 Alpha virt. eigenvalues -- 6.94383 6.98796 7.01599 7.04699 7.13518 Alpha virt. eigenvalues -- 7.17283 7.30813 7.32298 23.88266 23.96842 Alpha virt. eigenvalues -- 49.92093 49.95041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944649 0.217859 0.007626 -0.024387 -0.063412 0.006175 2 C 0.217859 4.905328 0.171577 0.000213 0.452040 0.363373 3 O 0.007626 0.171577 8.102776 0.275453 -0.057898 -0.051687 4 H -0.024387 0.000213 0.275453 0.452064 0.008493 -0.005114 5 H -0.063412 0.452040 -0.057898 0.008493 0.597993 -0.049536 6 H 0.006175 0.363373 -0.051687 -0.005114 -0.049536 0.653876 7 O 0.125789 -0.003230 -0.019805 0.024525 0.009909 -0.012627 8 H 0.007608 -0.007349 -0.003118 -0.002190 -0.000354 0.005208 9 H 0.391055 -0.033792 0.005802 0.000459 -0.001129 -0.005107 10 H 0.441705 -0.047919 -0.004331 -0.000975 -0.003962 0.007639 7 8 9 10 1 C 0.125789 0.007608 0.391055 0.441705 2 C -0.003230 -0.007349 -0.033792 -0.047919 3 O -0.019805 -0.003118 0.005802 -0.004331 4 H 0.024525 -0.002190 0.000459 -0.000975 5 H 0.009909 -0.000354 -0.001129 -0.003962 6 H -0.012627 0.005208 -0.005107 0.007639 7 O 8.152261 0.255648 -0.021190 -0.056951 8 H 0.255648 0.489820 -0.017246 0.010367 9 H -0.021190 -0.017246 0.618091 -0.040261 10 H -0.056951 0.010367 -0.040261 0.573238 Mulliken charges: 1 1 C -0.054666 2 C -0.018098 3 O -0.426396 4 H 0.271459 5 H 0.107856 6 H 0.087800 7 O -0.454328 8 H 0.261606 9 H 0.103317 10 H 0.121450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170101 2 C 0.177558 3 O -0.154937 7 O -0.192723 Electronic spatial extent (au): = 302.5040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4074 Y= 1.3629 Z= 1.5380 Tot= 2.4907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4145 YY= -23.5993 ZZ= -23.6201 XY= -0.0601 XZ= -1.8617 YZ= -1.1401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5365 YY= 2.2787 ZZ= 2.2578 XY= -0.0601 XZ= -1.8617 YZ= -1.1401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7947 YYY= -6.2241 ZZZ= 1.8157 XYY= 2.2928 XXY= 3.9994 XXZ= 6.0537 XZZ= -4.3965 YZZ= -1.8654 YYZ= 0.2005 XYZ= 1.4350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.6130 YYYY= -91.5551 ZZZZ= -47.5846 XXXY= 5.4169 XXXZ= -11.0445 YYYX= -3.8731 YYYZ= -0.4892 ZZZX= -4.1163 ZZZY= -2.2992 XXYY= -53.0072 XXZZ= -42.4410 YYZZ= -25.2156 XXYZ= -3.6425 YYXZ= -3.1843 ZZXY= 2.1882 N-N= 1.329006767501D+02 E-N=-8.066658767542D+02 KE= 2.294912318519D+02 B after Tr= -0.034282 0.051677 -0.046830 Rot= 0.999931 -0.006232 -0.009726 0.001966 Ang= -1.34 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.5181422 B2=1.41878992 B3=0.96628116 B4=1.09270629 B5=1.10079409 B6=1.43241809 B7=0.96389712 B8=1.0962857 B9=1.09095343 A1=111.7326869 A2=107.01743768 A3=109.99382377 A4=109.80522402 A5=111.11688289 A6=108.89454274 A7=110.54372948 A8=109.95924814 D1=-44.36747224 D2=118.65750455 D3=-123.05798478 D4=57.65394268 D5=74.90006973 D6=-178.40633484 D7=-58.64459012 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 1,2-ethanediol gGg'\\0 ,1\C,0.0182186374,-0.0124924787,0.0390009265\C,-0.0341991693,-0.027825 7442,1.5561604497\O,1.2645434898,-0.0065627687,2.1269320677\H,1.802216 4447,-0.6371280937,1.6299467117\H,-0.5576197758,0.8593057216,1.9209010 064\H,-0.5937811062,-0.9107859004,1.9011199352\O,0.7735232864,-1.12146 86131,-0.4625052171\H,0.2441020896,-1.9226851424,-0.379662426\H,-0.994 4257559,-0.0007511434,-0.3808273725\H,0.5462732164,0.8774714,-0.306400 3429\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3396781\RMSD=6.360e-0 9\RMSF=1.975e-05\Dipole=-0.8370725,-0.3923938,-0.324925\Quadrupole=1.0 801816,2.5372309,-3.6174125,-0.2322104,0.1454936,-0.8649871\PG=C01 [X( C2H6O2)]\\@ The archive entry for this job was punched. GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 7 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:22:00 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=1,140=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-1704971/385332/Gau-527366.chk" -------------------------- C2H6O2 1,2-ethanediol gGg' -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0182186374,-0.0124924787,0.0390009265 C,0,-0.0341991693,-0.0278257442,1.5561604497 O,0,1.2645434898,-0.0065627687,2.1269320677 H,0,1.8022164447,-0.6371280937,1.6299467117 H,0,-0.5576197758,0.8593057216,1.9209010064 H,0,-0.5937811062,-0.9107859004,1.9011199352 O,0,0.7735232864,-1.1214686131,-0.4625052171 H,0,0.2441020896,-1.9226851424,-0.379662426 H,0,-0.9944257559,-0.0007511434,-0.3808273725 H,0,0.5462732164,0.8774714,-0.3064003429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4324 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4188 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9663 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.1169 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.5437 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9592 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.1787 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.3962 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.4888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7327 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.9938 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8052 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 106.9796 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.5659 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.644 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.0174 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.8945 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 57.6539 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 176.3114 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -65.404 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -178.4063 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -59.7488 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 58.5357 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -58.6446 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 60.0129 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 178.2974 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 74.9001 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -48.6776 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -166.0287 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -44.3675 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -164.8031 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 78.2573 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 0.018219 -0.012492 0.039001 2 6 0 -0.034199 -0.027826 1.556160 3 8 0 1.264543 -0.006563 2.126932 4 1 0 1.802216 -0.637128 1.629947 5 1 0 -0.557620 0.859306 1.920901 6 1 0 -0.593781 -0.910786 1.901120 7 8 0 0.773523 -1.121469 -0.462505 8 1 0 0.244102 -1.922685 -0.379662 9 1 0 -0.994426 -0.000751 -0.380827 10 1 0 0.546273 0.877471 -0.306400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518142 0.000000 3 O 2.431629 1.418790 0.000000 4 H 2.470613 1.936263 0.966281 0.000000 5 H 2.152480 1.092706 2.027919 2.809412 0.000000 6 H 2.156145 1.100794 2.078937 2.426773 1.770571 7 O 1.432418 2.433820 2.861696 2.381418 3.372838 8 H 1.968537 2.723115 3.315998 2.849369 3.697949 9 H 1.096286 2.162103 3.375179 3.502770 2.495686 10 H 1.090953 2.150731 2.686733 2.760588 2.485917 6 7 8 9 10 6 H 0.000000 7 O 2.738728 0.000000 8 H 2.632101 0.963897 0.000000 9 H 2.489169 2.094832 2.286435 0.000000 10 H 3.061165 2.017863 2.817366 1.774984 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680456 0.595427 -0.289789 2 6 0 0.724065 0.569816 0.285904 3 8 0 1.454028 -0.562133 -0.159976 4 1 0 0.863026 -1.323742 -0.093887 5 1 0 1.277184 1.454431 -0.038937 6 1 0 0.676896 0.590949 1.385484 7 8 0 -1.399681 -0.595526 0.051043 8 1 0 -1.660660 -0.548140 0.977726 9 1 0 -1.216845 1.491300 0.044187 10 1 0 -0.636028 0.605019 -1.379795 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2155351 5.5066201 4.5737812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9006767501 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385332/Gau-527366.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.339678147 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 144 NOA= 17 NOB= 17 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.20273077D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=70144205. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.54D-15 3.03D-09 XBig12= 2.13D+01 1.42D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.54D-15 3.03D-09 XBig12= 2.43D+00 2.93D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 2.80D-02 2.24D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 7.07D-05 1.34D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.08D-07 6.24D-05. 18 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.37D-10 1.74D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 1.10D-13 6.39D-08. 1 vectors produced by pass 7 Test12= 6.54D-15 3.03D-09 XBig12= 1.23D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 172 with 33 vectors. Isotropic polarizability for W= 0.000000 36.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14252 -19.12414 -10.22780 -10.22259 -1.04644 Alpha occ. eigenvalues -- -1.02003 -0.74903 -0.63932 -0.53267 -0.50839 Alpha occ. eigenvalues -- -0.47348 -0.45031 -0.41237 -0.35683 -0.35100 Alpha occ. eigenvalues -- -0.30796 -0.27825 Alpha virt. eigenvalues -- -0.01005 0.01564 0.02832 0.03272 0.06127 Alpha virt. eigenvalues -- 0.06800 0.07705 0.11153 0.11900 0.13874 Alpha virt. eigenvalues -- 0.15963 0.17175 0.17989 0.18448 0.19940 Alpha virt. eigenvalues -- 0.22055 0.22285 0.23094 0.23756 0.24634 Alpha virt. eigenvalues -- 0.26150 0.27022 0.28027 0.31622 0.33930 Alpha virt. eigenvalues -- 0.43704 0.44154 0.46652 0.48383 0.51117 Alpha virt. eigenvalues -- 0.53285 0.54923 0.57822 0.62714 0.63372 Alpha virt. eigenvalues -- 0.65702 0.66479 0.72470 0.73519 0.82162 Alpha virt. eigenvalues -- 0.82950 0.89354 0.95392 0.96973 0.98937 Alpha virt. eigenvalues -- 1.03159 1.04372 1.06272 1.10791 1.11719 Alpha virt. eigenvalues -- 1.15608 1.19961 1.23311 1.29823 1.32678 Alpha virt. eigenvalues -- 1.34530 1.37994 1.44085 1.46708 1.49939 Alpha virt. eigenvalues -- 1.53932 1.66940 1.69132 1.72524 1.75075 Alpha virt. eigenvalues -- 1.79397 1.81873 1.83542 1.92152 1.99740 Alpha virt. eigenvalues -- 2.05988 2.07729 2.12193 2.16604 2.17736 Alpha virt. eigenvalues -- 2.21318 2.25465 2.27343 2.31572 2.43396 Alpha virt. eigenvalues -- 2.46898 2.48762 2.53481 2.59835 2.65177 Alpha virt. eigenvalues -- 2.71188 2.71897 2.78552 2.80064 2.94371 Alpha virt. eigenvalues -- 2.99509 3.14564 3.27368 3.32360 3.34506 Alpha virt. eigenvalues -- 3.36498 3.41295 3.46419 3.49360 3.52611 Alpha virt. eigenvalues -- 3.53116 3.56747 3.83573 3.92852 4.20280 Alpha virt. eigenvalues -- 4.21370 4.43763 5.02720 5.04589 5.35270 Alpha virt. eigenvalues -- 5.41848 5.73389 5.75233 6.85811 6.89032 Alpha virt. eigenvalues -- 6.94383 6.98796 7.01599 7.04699 7.13518 Alpha virt. eigenvalues -- 7.17283 7.30813 7.32298 23.88266 23.96842 Alpha virt. eigenvalues -- 49.92093 49.95041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944648 0.217859 0.007626 -0.024387 -0.063412 0.006175 2 C 0.217859 4.905328 0.171577 0.000213 0.452040 0.363372 3 O 0.007626 0.171577 8.102776 0.275453 -0.057898 -0.051687 4 H -0.024387 0.000213 0.275453 0.452064 0.008493 -0.005114 5 H -0.063412 0.452040 -0.057898 0.008493 0.597993 -0.049536 6 H 0.006175 0.363372 -0.051687 -0.005114 -0.049536 0.653876 7 O 0.125789 -0.003230 -0.019805 0.024525 0.009909 -0.012627 8 H 0.007608 -0.007349 -0.003118 -0.002190 -0.000354 0.005208 9 H 0.391055 -0.033792 0.005802 0.000459 -0.001129 -0.005107 10 H 0.441705 -0.047919 -0.004331 -0.000975 -0.003962 0.007639 7 8 9 10 1 C 0.125789 0.007608 0.391055 0.441705 2 C -0.003230 -0.007349 -0.033792 -0.047919 3 O -0.019805 -0.003118 0.005802 -0.004331 4 H 0.024525 -0.002190 0.000459 -0.000975 5 H 0.009909 -0.000354 -0.001129 -0.003962 6 H -0.012627 0.005208 -0.005107 0.007639 7 O 8.152262 0.255648 -0.021190 -0.056951 8 H 0.255648 0.489820 -0.017246 0.010367 9 H -0.021190 -0.017246 0.618091 -0.040261 10 H -0.056951 0.010367 -0.040261 0.573238 Mulliken charges: 1 1 C -0.054665 2 C -0.018098 3 O -0.426395 4 H 0.271459 5 H 0.107856 6 H 0.087800 7 O -0.454329 8 H 0.261605 9 H 0.103317 10 H 0.121450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170102 2 C 0.177558 3 O -0.154936 7 O -0.192723 APT charges: 1 1 C 0.449261 2 C 0.444393 3 O -0.618218 4 H 0.274212 5 H -0.024218 6 H -0.082433 7 O -0.611594 8 H 0.244805 9 H -0.059236 10 H -0.016974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373052 2 C 0.337743 3 O -0.344006 7 O -0.366789 Electronic spatial extent (au): = 302.5040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4074 Y= 1.3629 Z= 1.5380 Tot= 2.4907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4145 YY= -23.5993 ZZ= -23.6201 XY= -0.0601 XZ= -1.8617 YZ= -1.1401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5365 YY= 2.2787 ZZ= 2.2578 XY= -0.0601 XZ= -1.8617 YZ= -1.1401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7947 YYY= -6.2241 ZZZ= 1.8157 XYY= 2.2928 XXY= 3.9994 XXZ= 6.0537 XZZ= -4.3965 YZZ= -1.8654 YYZ= 0.2005 XYZ= 1.4350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.6130 YYYY= -91.5551 ZZZZ= -47.5846 XXXY= 5.4169 XXXZ= -11.0445 YYYX= -3.8731 YYYZ= -0.4892 ZZZX= -4.1163 ZZZY= -2.2992 XXYY= -53.0072 XXZZ= -42.4410 YYZZ= -25.2156 XXYZ= -3.6425 YYXZ= -3.1843 ZZXY= 2.1882 N-N= 1.329006767501D+02 E-N=-8.066658683566D+02 KE= 2.294912284075D+02 Exact polarizability: 37.772 0.121 36.795 -0.518 0.035 34.219 Approx polarizability: 46.404 0.753 49.163 -1.900 0.339 46.698 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 --- -6.3641 -3.7489 0.0005 0.0011 0.0013 5.6715 Low frequencies --- 160.1956 295.6032 324.2290 Diagonal vibrational polarizability: 37.0406001 13.4848869 14.9387465 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 -- 160.1955 295.6031 324.2290 Red. masses -- 3.2195 1.1113 2.2362 Frc consts -- 0.0487 0.0572 0.1385 IR Inten -- 8.8275 73.4956 6.0219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.07 -0.01 -0.00 -0.02 0.07 -0.00 -0.12 2 6 0.04 0.12 -0.07 -0.01 -0.01 -0.01 -0.07 -0.01 0.12 3 8 -0.21 -0.10 0.08 0.02 -0.01 0.05 -0.14 0.02 -0.07 4 1 -0.47 0.09 0.01 -0.09 0.05 -0.37 -0.24 0.08 -0.27 5 1 0.11 -0.02 -0.32 -0.02 0.00 0.01 0.06 0.02 0.43 6 1 0.17 0.34 -0.07 -0.05 0.00 -0.01 -0.29 -0.29 0.12 7 8 0.22 -0.09 -0.07 -0.05 0.03 -0.01 0.15 0.00 0.09 8 1 0.19 -0.26 -0.07 0.80 -0.36 0.26 0.12 0.19 0.07 9 1 -0.12 -0.05 0.31 0.02 0.02 -0.03 -0.06 0.03 -0.43 10 1 -0.15 0.31 0.07 -0.04 -0.03 -0.02 0.27 -0.27 -0.12 4 5 6 A A A Frequencies -- 447.8706 535.0838 860.6399 Red. masses -- 1.0973 2.2998 2.3244 Frc consts -- 0.1297 0.3880 1.0144 IR Inten -- 158.5567 21.7528 30.4136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.12 0.12 -0.07 -0.06 0.09 -0.10 2 6 -0.03 -0.02 0.01 -0.12 -0.11 -0.10 0.20 0.12 0.02 3 8 -0.04 0.00 -0.05 0.11 -0.04 0.06 0.03 -0.04 -0.01 4 1 0.29 -0.17 0.83 0.17 -0.11 -0.14 -0.23 0.17 0.16 5 1 0.03 -0.03 0.08 0.02 -0.07 0.23 0.53 0.10 0.52 6 1 -0.06 -0.07 0.02 -0.43 -0.29 -0.10 -0.15 -0.26 0.01 7 8 0.02 0.02 -0.02 0.13 0.03 0.05 -0.11 -0.12 0.03 8 1 0.37 -0.15 0.09 -0.08 0.20 -0.02 -0.01 -0.01 0.06 9 1 -0.01 0.02 0.00 -0.01 0.05 0.30 -0.21 -0.05 0.00 10 1 0.01 0.03 -0.01 -0.47 0.36 -0.08 -0.27 0.06 -0.10 7 8 9 A A A Frequencies -- 881.0070 1047.4864 1055.9850 Red. masses -- 2.0198 2.7055 1.5249 Frc consts -- 0.9237 1.7490 1.0018 IR Inten -- 19.2396 73.8769 9.8272 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.11 -0.04 0.07 0.23 -0.09 -0.06 -0.10 -0.10 2 6 0.02 -0.04 -0.09 -0.01 -0.15 0.06 0.02 0.03 0.13 3 8 -0.10 0.11 0.04 -0.04 0.09 0.02 0.01 -0.03 -0.03 4 1 -0.11 0.12 0.08 0.32 -0.21 -0.20 -0.01 -0.01 -0.02 5 1 -0.02 0.08 0.16 0.09 -0.36 -0.38 -0.09 -0.01 -0.15 6 1 -0.32 -0.10 -0.08 0.27 0.32 0.06 0.23 0.21 0.14 7 8 -0.05 -0.02 0.01 -0.07 -0.17 0.05 0.01 0.03 -0.01 8 1 0.05 0.16 0.03 0.11 0.20 0.09 0.27 0.57 0.04 9 1 0.48 -0.15 0.55 0.06 0.19 -0.05 -0.20 -0.32 0.29 10 1 -0.25 0.29 -0.05 0.21 0.24 -0.08 -0.08 0.41 -0.09 10 11 12 A A A Frequencies -- 1090.3539 1197.5811 1235.0772 Red. masses -- 3.8703 1.2060 1.2674 Frc consts -- 2.7110 1.0191 1.1391 IR Inten -- 102.9395 17.1017 24.3308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.10 -0.01 0.02 -0.03 -0.03 0.04 -0.03 0.08 2 6 0.24 -0.22 -0.02 -0.02 0.06 0.09 -0.04 0.06 -0.09 3 8 -0.12 0.19 0.08 -0.00 -0.02 -0.04 -0.02 0.00 0.02 4 1 0.17 -0.03 -0.11 0.25 -0.22 -0.15 0.33 -0.28 -0.18 5 1 0.48 -0.36 -0.01 0.36 -0.24 -0.07 0.44 -0.17 0.11 6 1 0.29 -0.13 0.01 -0.33 0.46 0.07 -0.19 -0.05 -0.09 7 8 0.07 0.11 -0.03 0.01 0.03 0.01 -0.02 0.00 -0.01 8 1 -0.06 -0.10 -0.06 -0.17 -0.34 -0.03 0.12 0.27 0.02 9 1 -0.23 -0.07 -0.13 0.18 0.02 0.09 -0.41 -0.28 0.00 10 1 -0.32 -0.27 -0.03 -0.36 -0.12 -0.04 0.35 0.08 0.10 13 14 15 A A A Frequencies -- 1366.5568 1372.4939 1400.1116 Red. masses -- 1.1992 1.2672 1.1995 Frc consts -- 1.3194 1.4064 1.3854 IR Inten -- 2.7752 7.4868 24.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.09 -0.02 0.08 -0.09 -0.05 -0.06 2 6 -0.04 0.10 -0.00 0.02 -0.01 -0.00 -0.03 0.01 -0.01 3 8 -0.04 -0.02 0.03 0.01 0.00 -0.02 0.02 0.01 -0.00 4 1 0.35 -0.31 -0.17 -0.10 0.09 0.04 -0.15 0.14 0.06 5 1 0.07 0.11 0.17 0.14 -0.07 0.04 0.29 -0.20 -0.04 6 1 0.56 -0.34 0.02 -0.32 0.25 -0.00 0.03 -0.06 -0.01 7 8 0.01 -0.02 -0.01 0.01 -0.04 -0.05 0.01 0.01 0.04 8 1 0.03 0.08 -0.01 0.26 0.55 0.00 -0.13 -0.31 0.01 9 1 0.41 0.24 -0.01 0.45 0.38 -0.06 0.30 0.09 0.19 10 1 -0.15 -0.01 -0.02 0.08 -0.21 0.10 0.66 0.36 -0.02 16 17 18 A A A Frequencies -- 1428.5365 1492.3921 1501.4742 Red. masses -- 1.3157 1.0842 1.0941 Frc consts -- 1.5820 1.4227 1.4532 IR Inten -- 46.1524 4.5465 1.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.02 0.02 -0.06 0.05 0.00 -0.01 -0.00 2 6 0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.06 -0.05 3 8 -0.05 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 4 1 0.36 -0.34 -0.17 -0.03 0.03 0.02 -0.03 0.02 0.01 5 1 -0.46 0.42 0.06 0.04 -0.04 -0.03 0.04 0.18 0.67 6 1 -0.39 0.14 -0.02 -0.07 -0.00 -0.00 0.33 0.62 -0.02 7 8 0.00 -0.00 0.02 -0.00 -0.01 0.01 0.00 0.01 0.01 8 1 -0.05 -0.11 0.01 -0.01 -0.03 0.01 -0.03 -0.05 -0.00 9 1 0.05 0.06 0.01 -0.02 0.20 -0.66 -0.04 -0.03 -0.03 10 1 0.30 0.18 -0.01 -0.23 0.67 0.03 0.04 0.06 -0.00 19 20 21 A A A Frequencies -- 2956.5033 3009.5531 3066.5663 Red. masses -- 1.0725 1.0676 1.0899 Frc consts -- 5.5233 5.6970 6.0386 IR Inten -- 64.6512 50.0696 31.5604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.04 -0.06 0.00 0.01 -0.01 -0.01 2 6 -0.01 -0.01 -0.08 0.00 0.00 -0.01 -0.04 -0.06 0.03 3 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 5 1 0.07 0.13 -0.07 -0.03 -0.06 0.02 0.50 0.78 -0.29 6 1 -0.04 -0.00 0.98 -0.00 0.00 0.09 -0.01 -0.01 -0.12 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.04 -0.08 -0.03 -0.47 0.76 0.30 -0.07 0.11 0.04 10 1 0.00 0.00 -0.05 0.02 -0.01 -0.31 -0.01 -0.00 0.14 22 23 24 A A A Frequencies -- 3091.8198 3785.7362 3819.5078 Red. masses -- 1.0980 1.0656 1.0664 Frc consts -- 6.1844 8.9984 9.1663 IR Inten -- 27.8895 44.2096 29.2580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 -0.04 -0.05 0.00 -0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 0.59 0.80 -0.06 0.02 0.03 -0.00 5 1 -0.08 -0.12 0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.00 6 1 0.00 -0.00 0.10 -0.00 0.00 0.01 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.06 8 1 -0.00 -0.01 -0.02 0.01 -0.00 -0.04 -0.28 0.04 0.96 9 1 -0.14 0.21 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.03 -0.00 0.94 0.00 -0.00 0.00 -0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 118.611747 327.740276 394.584067 X 0.999994 -0.003375 -0.000003 Y 0.003375 0.999785 -0.020451 Z 0.000072 0.020451 0.999791 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73023 0.26428 0.21951 Rotational constants (GHZ): 15.21554 5.50662 4.57378 Zero-point vibrational energy 223835.4 (Joules/Mol) 53.49796 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.49 425.31 466.49 644.39 769.87 (Kelvin) 1238.27 1267.57 1507.10 1519.33 1568.78 1723.05 1777.00 1966.17 1974.71 2014.45 2055.35 2147.22 2160.29 4253.75 4330.08 4412.10 4448.44 5446.83 5495.42 Zero-point correction= 0.085254 (Hartree/Particle) Thermal correction to Energy= 0.090273 Thermal correction to Enthalpy= 0.091218 Thermal correction to Gibbs Free Energy= 0.058006 Sum of electronic and zero-point Energies= -230.254424 Sum of electronic and thermal Energies= -230.249405 Sum of electronic and thermal Enthalpies= -230.248461 Sum of electronic and thermal Free Energies= -230.281673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.647 16.697 69.900 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.243 Vibrational 54.870 10.735 7.363 Vibration 1 0.622 1.891 2.547 Vibration 2 0.690 1.682 1.442 Vibration 3 0.709 1.627 1.289 Vibration 4 0.807 1.366 0.802 Vibration 5 0.890 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.208594D-26 -26.680698 -61.434576 Total V=0 0.341647D+13 12.533578 28.859630 Vib (Bot) 0.244980D-38 -38.610869 -88.904812 Vib (Bot) 1 0.126192D+01 0.101030 0.232631 Vib (Bot) 2 0.644934D+00 -0.190485 -0.438607 Vib (Bot) 3 0.578310D+00 -0.237839 -0.547645 Vib (Bot) 4 0.383555D+00 -0.416172 -0.958272 Vib (Bot) 5 0.297468D+00 -0.526560 -1.212449 Vib (V=0) 0.401242D+01 0.603406 1.389394 Vib (V=0) 1 0.185736D+01 0.268896 0.619157 Vib (V=0) 2 0.131605D+01 0.119273 0.274636 Vib (V=0) 3 0.126449D+01 0.101915 0.234668 Vib (V=0) 4 0.113017D+01 0.053144 0.122368 Vib (V=0) 5 0.108180D+01 0.034146 0.078623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.443347D+05 4.646744 10.699524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031350 -0.000062597 -0.000042139 2 6 0.000010174 0.000025201 0.000002708 3 8 -0.000010806 0.000007596 -0.000007816 4 1 -0.000005993 -0.000006233 0.000006643 5 1 0.000007135 -0.000007792 0.000013959 6 1 0.000007063 -0.000009001 0.000003368 7 8 -0.000031679 0.000033096 0.000031253 8 1 0.000004791 0.000008711 -0.000011695 9 1 -0.000008877 0.000007009 0.000002764 10 1 -0.000003159 0.000004010 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062597 RMS 0.000019748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052408 RMS 0.000011153 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 --- 0.00286 0.00315 0.00926 0.04629 0.04769 Eigenvalues --- 0.05405 0.06125 0.09677 0.10216 0.11780 Eigenvalues --- 0.13201 0.16462 0.16680 0.21969 0.25051 Eigenvalues --- 0.28778 0.30621 0.31972 0.33102 0.33302 Eigenvalues --- 0.36493 0.37950 0.51759 0.52481 Angle between quadratic step and forces= 73.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064491 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86887 0.00002 0.00000 0.00009 0.00009 2.86896 R2 2.70688 -0.00005 0.00000 -0.00021 -0.00021 2.70667 R3 2.07168 0.00001 0.00000 0.00003 0.00003 2.07171 R4 2.06160 0.00000 0.00000 0.00002 0.00002 2.06162 R5 2.68112 -0.00002 0.00000 -0.00004 -0.00004 2.68109 R6 2.06492 -0.00000 0.00000 -0.00002 -0.00002 2.06489 R7 2.08020 0.00000 0.00000 0.00001 0.00001 2.08021 R8 1.82601 -0.00000 0.00000 -0.00002 -0.00002 1.82599 R9 1.82150 -0.00001 0.00000 -0.00004 -0.00004 1.82146 A1 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93935 A2 1.92935 -0.00000 0.00000 -0.00005 -0.00005 1.92930 A3 1.91915 -0.00001 0.00000 -0.00011 -0.00011 1.91904 A4 1.94043 0.00000 0.00000 0.00012 0.00012 1.94055 A5 1.83951 0.00000 0.00000 0.00011 0.00011 1.83962 A6 1.89349 -0.00000 0.00000 -0.00007 -0.00007 1.89342 A7 1.95010 0.00001 0.00000 0.00002 0.00002 1.95012 A8 1.91975 0.00001 0.00000 0.00017 0.00017 1.91992 A9 1.91646 -0.00000 0.00000 -0.00004 -0.00004 1.91642 A10 1.86715 -0.00001 0.00000 -0.00012 -0.00012 1.86702 A11 1.92974 -0.00001 0.00000 -0.00004 -0.00004 1.92969 A12 1.87874 -0.00000 0.00000 0.00002 0.00002 1.87877 A13 1.86781 -0.00000 0.00000 0.00002 0.00002 1.86782 A14 1.90057 0.00001 0.00000 0.00012 0.00012 1.90069 D1 1.00625 -0.00000 0.00000 0.00030 0.00030 1.00655 D2 3.07722 -0.00000 0.00000 0.00027 0.00027 3.07748 D3 -1.14152 0.00000 0.00000 0.00037 0.00037 -1.14114 D4 -3.11378 0.00000 0.00000 0.00042 0.00042 -3.11336 D5 -1.04281 0.00000 0.00000 0.00038 0.00038 -1.04243 D6 1.02164 0.00001 0.00000 0.00049 0.00049 1.02213 D7 -1.02354 -0.00000 0.00000 0.00023 0.00023 -1.02331 D8 1.04742 -0.00000 0.00000 0.00020 0.00020 1.04762 D9 3.11188 0.00000 0.00000 0.00030 0.00030 3.11218 D10 1.30725 0.00001 0.00000 0.00196 0.00196 1.30921 D11 -0.84958 0.00001 0.00000 0.00194 0.00194 -0.84764 D12 -2.89775 0.00000 0.00000 0.00189 0.00189 -2.89586 D13 -0.77436 -0.00000 0.00000 -0.00177 -0.00177 -0.77613 D14 -2.87636 -0.00002 0.00000 -0.00191 -0.00191 -2.87827 D15 1.36585 -0.00000 0.00000 -0.00185 -0.00185 1.36400 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-4.760516D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4323 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,10) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4188 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9663 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.1168 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5407 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9529 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.1856 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.4027 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.485 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7339 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0034 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8028 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.9725 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5634 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6454 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0184 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9015 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 57.6712 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 176.3268 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -65.3827 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -178.3825 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -59.7268 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 58.5636 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -58.6314 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.0243 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 178.3147 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 75.0122 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -48.5664 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -165.9203 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -44.4691 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -164.9126 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 78.1515 -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 0.979918D+00 0.249070D+01 0.830809D+01 x -0.837072D+00 -0.212763D+01 -0.709699D+01 y -0.392393D+00 -0.997364D+00 -0.332685D+01 z -0.324925D+00 -0.825876D+00 -0.275483D+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 0.362619D+02 0.537346D+01 0.597878D+01 aniso 0.331089D+01 0.490623D+00 0.545892D+00 xx 0.362791D+02 0.537601D+01 0.598162D+01 yx -0.820917D+00 -0.121647D+00 -0.135351D+00 yy 0.355362D+02 0.526593D+01 0.585913D+01 zx 0.677766D+00 0.100435D+00 0.111748D+00 zy 0.141645D+01 0.209896D+00 0.233541D+00 zz 0.369704D+02 0.547844D+01 0.609559D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04133144 0.05912113 -0.04439440 6 -2.52774423 1.20721541 -0.89883174 8 -2.35010102 2.23424476 -3.36907091 1 -0.78247831 3.16728264 -3.44844345 1 -3.99426378 -0.24543084 -0.95374802 1 -3.13394600 2.66423412 0.45647090 8 1.95172150 1.88958387 -0.11022789 1 1.75472351 3.02702529 1.29877416 1 -0.23428315 -0.76966258 1.84445289 1 0.53525413 -1.42517788 -1.35382681 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.979918D+00 0.249070D+01 0.830809D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.979918D+00 0.249070D+01 0.830809D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.362619D+02 0.537346D+01 0.597878D+01 aniso 0.331089D+01 0.490623D+00 0.545892D+00 xx 0.370234D+02 0.548630D+01 0.610433D+01 yx 0.868754D+00 0.128736D+00 0.143238D+00 yy 0.353278D+02 0.523505D+01 0.582477D+01 zx 0.108597D+01 0.160924D+00 0.179052D+00 zy -0.989378D+00 -0.146611D+00 -0.163126D+00 zz 0.364345D+02 0.539903D+01 0.600724D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 1,2-ethanediol gGg'\\0,1\C,0.0182186374,-0.0124924 787,0.0390009265\C,-0.0341991693,-0.0278257442,1.5561604497\O,1.264543 4898,-0.0065627687,2.1269320677\H,1.8022164447,-0.6371280937,1.6299467 117\H,-0.5576197758,0.8593057216,1.9209010064\H,-0.5937811062,-0.91078 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ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 5 minutes 59.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:22:23 2026.