Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385327/Gau-518838.inp" -scrdir="/scratch/webmo-1704971/385327/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 518841. 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). 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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 aAa ------------------------- 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 1.51571 B2 1.42669 B3 0.96189 B4 1.09576 B5 1.09576 B6 1.42669 B7 0.96189 B8 1.09576 B9 1.09576 A1 107.04977 A2 108.95129 A3 109.32916 A4 109.32916 A5 107.04977 A6 108.95129 A7 109.32916 A8 109.32916 D1 180. D2 120.74805 D3 -120.74805 D4 180. D5 180. D6 -59.25195 D7 59.25195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,7) 1.4267 estimate D2E/DX2 ! ! R3 R(1,9) 1.0958 estimate D2E/DX2 ! ! R4 R(1,10) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4267 estimate D2E/DX2 ! ! R6 R(2,5) 1.0958 estimate D2E/DX2 ! ! R7 R(2,6) 1.0958 estimate D2E/DX2 ! ! R8 R(3,4) 0.9619 estimate D2E/DX2 ! ! R9 R(7,8) 0.9619 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.0498 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.3292 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.3292 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.358 estimate D2E/DX2 ! ! A5 A(7,1,10) 111.358 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.3837 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.0498 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.3292 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.3292 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.358 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.358 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.3837 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.9513 estimate D2E/DX2 ! ! A14 A(1,7,8) 108.9513 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -59.252 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 59.252 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -59.252 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 61.4961 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 59.252 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -61.4961 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 60.5497 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -60.5497 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 60.5497 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -60.5497 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 1.515711 3 8 0 1.363986 0.000000 1.934019 4 1 0 1.395903 0.000000 2.895379 5 1 0 -0.528645 0.888642 1.878402 6 1 0 -0.528645 -0.888642 1.878402 7 8 0 -1.363986 0.000000 -0.418308 8 1 0 -1.395903 0.000000 -1.379669 9 1 0 0.528645 0.888642 -0.362692 10 1 0 0.528645 -0.888642 -0.362692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515711 0.000000 3 O 2.366619 1.426688 0.000000 4 H 3.214306 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.351130 0.000000 6 H 2.144189 1.095763 2.091609 2.351130 1.777284 7 O 1.426688 2.366619 3.602120 4.312483 2.600453 8 H 1.962659 3.214306 4.312483 5.105899 3.486667 9 H 1.095763 2.144189 2.600453 3.486667 2.477976 10 H 1.095763 2.144189 2.600453 3.486667 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486667 0.961890 0.000000 9 H 3.049443 2.091609 2.351130 0.000000 10 H 2.477976 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724548 0.222205 -0.000000 2 6 0 -0.724548 -0.222205 -0.000000 3 8 0 -0.724548 -1.648893 0.000000 4 1 0 -1.634299 -1.961280 0.000000 5 1 0 -1.226299 0.176865 0.888642 6 1 0 -1.226299 0.176865 -0.888642 7 8 0 0.724548 1.648893 0.000000 8 1 0 1.634299 1.961280 0.000000 9 1 0 1.226299 -0.176865 0.888642 10 1 0 1.226299 -0.176865 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5544056 3.9886093 3.6921600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1225825882 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 8.66D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 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. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=70214860. 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) = -230.336096233 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13072 -19.13072 -10.21899 -10.21874 -1.03536 Alpha occ. eigenvalues -- -1.02470 -0.74799 -0.61484 -0.54694 -0.49128 Alpha occ. eigenvalues -- -0.48992 -0.42542 -0.40522 -0.36891 -0.33667 Alpha occ. eigenvalues -- -0.28608 -0.28568 Alpha virt. eigenvalues -- -0.00533 0.00160 0.03526 0.04304 0.05542 Alpha virt. eigenvalues -- 0.07233 0.07450 0.12445 0.14097 0.14827 Alpha virt. eigenvalues -- 0.15610 0.16912 0.17564 0.17772 0.19859 Alpha virt. eigenvalues -- 0.22380 0.23105 0.23427 0.24964 0.25319 Alpha virt. eigenvalues -- 0.25732 0.31850 0.31922 0.32497 0.36308 Alpha virt. eigenvalues -- 0.40738 0.41865 0.47074 0.50182 0.54431 Alpha virt. eigenvalues -- 0.55191 0.58168 0.60520 0.61554 0.63924 Alpha virt. eigenvalues -- 0.64890 0.65159 0.68586 0.77539 0.81242 Alpha virt. eigenvalues -- 0.86581 0.94048 0.97763 0.98607 0.99840 Alpha virt. eigenvalues -- 1.00469 1.04232 1.07035 1.11893 1.13599 Alpha virt. eigenvalues -- 1.18372 1.19769 1.23373 1.26702 1.28597 Alpha virt. eigenvalues -- 1.38904 1.40810 1.48213 1.48960 1.52561 Alpha virt. eigenvalues -- 1.54556 1.54651 1.62803 1.70798 1.73910 Alpha virt. eigenvalues -- 1.74863 1.76194 1.86159 1.98734 2.04842 Alpha virt. eigenvalues -- 2.07996 2.08198 2.12727 2.20408 2.21175 Alpha virt. eigenvalues -- 2.21384 2.26128 2.29814 2.34057 2.37236 Alpha virt. eigenvalues -- 2.42628 2.44723 2.50602 2.59845 2.64592 Alpha virt. eigenvalues -- 2.72688 2.72997 2.73246 2.82465 2.92383 Alpha virt. eigenvalues -- 3.00139 3.14576 3.24700 3.26410 3.34019 Alpha virt. eigenvalues -- 3.40748 3.42719 3.46041 3.48505 3.56907 Alpha virt. eigenvalues -- 3.57518 3.59445 3.83437 3.93887 4.18252 Alpha virt. eigenvalues -- 4.22563 4.47559 4.98243 5.01941 5.35282 Alpha virt. eigenvalues -- 5.38621 5.77039 5.80639 6.84489 6.89395 Alpha virt. eigenvalues -- 6.95890 7.00940 7.01246 7.01271 7.13959 Alpha virt. eigenvalues -- 7.16155 7.30495 7.34108 23.90777 23.96978 Alpha virt. eigenvalues -- 49.93104 49.94295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967944 0.176556 -0.112613 0.017306 -0.057745 -0.057745 2 C 0.176556 4.967944 0.241580 -0.018698 0.441118 0.441118 3 O -0.112613 0.241580 8.127851 0.256033 -0.040844 -0.040844 4 H 0.017306 -0.018698 0.256033 0.494031 -0.007156 -0.007156 5 H -0.057745 0.441118 -0.040844 -0.007156 0.609499 -0.056269 6 H -0.057745 0.441118 -0.040844 -0.007156 -0.056269 0.609499 7 O 0.241580 -0.112613 0.005447 -0.000463 0.004906 0.004906 8 H -0.018698 0.017306 -0.000463 0.000038 -0.000682 -0.000682 9 H 0.441118 -0.057745 0.004906 -0.000682 -0.009789 0.008288 10 H 0.441118 -0.057745 0.004906 -0.000682 0.008288 -0.009789 7 8 9 10 1 C 0.241580 -0.018698 0.441118 0.441118 2 C -0.112613 0.017306 -0.057745 -0.057745 3 O 0.005447 -0.000463 0.004906 0.004906 4 H -0.000463 0.000038 -0.000682 -0.000682 5 H 0.004906 -0.000682 -0.009789 0.008288 6 H 0.004906 -0.000682 0.008288 -0.009789 7 O 8.127851 0.256033 -0.040844 -0.040844 8 H 0.256033 0.494031 -0.007156 -0.007156 9 H -0.040844 -0.007156 0.609499 -0.056269 10 H -0.040844 -0.007156 -0.056269 0.609499 Mulliken charges: 1 1 C -0.038821 2 C -0.038821 3 O -0.445960 4 H 0.267429 5 H 0.108676 6 H 0.108676 7 O -0.445960 8 H 0.267429 9 H 0.108676 10 H 0.108676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178530 2 C 0.178530 3 O -0.178530 7 O -0.178530 Electronic spatial extent (au): = 343.4842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5824 YY= -28.8842 ZZ= -25.8599 XY= 5.3442 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5264 YY= -4.7754 ZZ= -1.7510 XY= 5.3442 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.8702 YYYY= -238.4546 ZZZZ= -39.5960 XXXY= -22.6948 XXXZ= 0.0000 YYYX= -24.2818 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.3376 XXZZ= -28.0590 YYZZ= -51.2877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.4102 N-N= 1.301225825882D+02 E-N=-8.012697011185D+02 KE= 2.294897423160D+02 Symmetry AG KE= 1.096496324234D+02 Symmetry BG KE= 6.705040347509D+00 Symmetry AU KE= 6.680814083039D+00 Symmetry BU KE= 1.064542554621D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000025498 0.000000000 -0.000028775 2 6 -0.000025498 0.000000000 0.000028775 3 8 -0.000022291 -0.000000000 0.000001223 4 1 -0.000012493 0.000000000 0.000008980 5 1 0.000028387 0.000010910 0.000020360 6 1 0.000028387 -0.000010910 0.000020360 7 8 0.000022291 0.000000000 -0.000001223 8 1 0.000012493 -0.000000000 -0.000008980 9 1 -0.000028387 0.000010910 -0.000020360 10 1 -0.000028387 -0.000010910 -0.000020360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028775 RMS 0.000018059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079533 RMS 0.000022568 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00558 0.01339 0.01339 0.05543 0.05543 Eigenvalues --- 0.06131 0.06131 0.10890 0.10890 0.13539 Eigenvalues --- 0.13539 0.16000 0.16000 0.21985 0.21985 Eigenvalues --- 0.30783 0.34155 0.34155 0.34155 0.34155 Eigenvalues --- 0.41469 0.41469 0.55069 0.55069 RFO step: Lambda=-1.24425090D-07 EMin= 5.58127518D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027305 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.00008 0.00000 0.00026 0.00026 2.86454 R2 2.69605 -0.00003 0.00000 -0.00007 -0.00007 2.69598 R3 2.07069 0.00000 0.00000 0.00001 0.00001 2.07070 R4 2.07069 0.00000 0.00000 0.00001 0.00001 2.07070 R5 2.69605 -0.00003 0.00000 -0.00007 -0.00007 2.69598 R6 2.07069 0.00000 0.00000 0.00001 0.00001 2.07070 R7 2.07069 0.00000 0.00000 0.00001 0.00001 2.07070 R8 1.81771 0.00001 0.00000 0.00002 0.00002 1.81772 R9 1.81771 0.00001 0.00000 0.00002 0.00002 1.81772 A1 1.86837 0.00003 0.00000 0.00011 0.00011 1.86848 A2 1.90815 0.00001 0.00000 0.00018 0.00018 1.90834 A3 1.90815 0.00001 0.00000 0.00018 0.00018 1.90834 A4 1.94356 -0.00003 0.00000 -0.00030 -0.00030 1.94327 A5 1.94356 -0.00003 0.00000 -0.00030 -0.00030 1.94327 A6 1.89165 0.00001 0.00000 0.00013 0.00013 1.89178 A7 1.86837 0.00003 0.00000 0.00011 0.00011 1.86848 A8 1.90815 0.00001 0.00000 0.00018 0.00018 1.90834 A9 1.90815 0.00001 0.00000 0.00018 0.00018 1.90834 A10 1.94356 -0.00003 0.00000 -0.00030 -0.00030 1.94327 A11 1.94356 -0.00003 0.00000 -0.00030 -0.00030 1.94327 A12 1.89165 0.00001 0.00000 0.00013 0.00013 1.89178 A13 1.90156 -0.00002 0.00000 -0.00014 -0.00014 1.90142 A14 1.90156 -0.00002 0.00000 -0.00014 -0.00014 1.90142 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D3 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D4 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D5 1.07331 -0.00002 0.00000 -0.00037 -0.00037 1.07294 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D9 -1.07331 0.00002 0.00000 0.00037 0.00037 -1.07294 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.05679 -0.00002 0.00000 -0.00012 -0.00012 1.05667 D12 -1.05679 0.00002 0.00000 0.00012 0.00012 -1.05667 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.05679 -0.00002 0.00000 -0.00012 -0.00012 1.05667 D15 -1.05679 0.00002 0.00000 0.00012 0.00012 -1.05667 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-6.221348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4267 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3292 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3292 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.358 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.358 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0498 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.3292 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.3292 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.358 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.358 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9513 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9513 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.252 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.252 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.252 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.4961 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.252 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.4961 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 60.5497 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -60.5497 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.5497 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.5497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.515711 3 8 0 1.363986 -0.000000 1.934019 4 1 0 1.395903 -0.000000 2.895379 5 1 0 -0.528645 0.888642 1.878402 6 1 0 -0.528645 -0.888642 1.878402 7 8 0 -1.363986 0.000000 -0.418308 8 1 0 -1.395903 0.000000 -1.379669 9 1 0 0.528645 0.888642 -0.362692 10 1 0 0.528645 -0.888642 -0.362692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515711 0.000000 3 O 2.366619 1.426688 0.000000 4 H 3.214306 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.351130 0.000000 6 H 2.144189 1.095763 2.091609 2.351130 1.777284 7 O 1.426688 2.366619 3.602120 4.312483 2.600453 8 H 1.962659 3.214306 4.312483 5.105899 3.486667 9 H 1.095763 2.144189 2.600453 3.486667 2.477976 10 H 1.095763 2.144189 2.600453 3.486667 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486667 0.961890 0.000000 9 H 3.049443 2.091609 2.351130 0.000000 10 H 2.477976 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436785 0.619325 0.000000 2 6 0 -0.436785 -0.619325 -0.000000 3 8 0 0.436785 -1.747294 0.000000 4 1 0 -0.091206 -2.551320 0.000000 5 1 0 -1.077833 -0.611038 0.888642 6 1 0 -1.077833 -0.611038 -0.888642 7 8 0 -0.436785 1.747294 0.000000 8 1 0 0.091206 2.551320 0.000000 9 1 0 1.077833 0.611038 0.888642 10 1 0 1.077833 0.611038 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5544056 3.9886093 3.6921600 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 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=1.51571052 B2=1.42668799 B3=0.96188997 B4=1.09576266 B5=1.09576266 B6=1.42668799 B7=0.96188997 B8=1.09576266 B9=1.09576266 A1=107.049774 A2=108.9512862 A3=109.3291639 A4=109.3291639 A5=107.049774 A6=108.9512862 A7=109.3291639 A8=109.3291639 D1=180. D2=120.74804559 D3=-120.74804559 D4=180. D5=180. D6=-59.25195441 D7=59.25195441 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 aAa\\0, 1\C,0.,0.,0.\C,-0.0000000001,0.,1.515710516\O,1.3639856282,0.,1.934018 7941\H,1.3959026346,0.,2.8953790853\H,-0.5286453927,0.8886419994,1.878 4022054\H,-0.5286453927,-0.8886419994,1.8784022054\O,-1.3639856283,0., -0.4183082781\H,-1.3959026347,0.,-1.3796685693\H,0.5286453926,0.888641 9994,-0.3626916894\H,0.5286453926,-0.8886419994,-0.3626916894\\Version =ES64L-G16RevC.01\State=1-AG\HF=-230.3360962\RMSD=5.421e-09\RMSF=1.806 e-05\Dipole=0.,0.,0.\Quadrupole=-5.0555715,-1.3018604,6.3574319,0.,0.9 347361,0.\PG=C02H [SGH(C2H2O2),X(H4)]\\@ The archive entry for this job was punched. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 1 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:16:20 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-1704971/385327/Gau-518841.chk" ------------------------- C2H6O2 1,2-ethanediol aAa ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,-0.0000000001,0.,1.515710516 O,0,1.3639856282,0.,1.9340187941 H,0,1.3959026346,0.,2.8953790853 H,0,-0.5286453927,0.8886419994,1.8784022054 H,0,-0.5286453927,-0.8886419994,1.8784022054 O,0,-1.3639856283,0.,-0.4183082781 H,0,-1.3959026347,0.,-1.3796685693 H,0,0.5286453926,0.8886419994,-0.3626916894 H,0,0.5286453926,-0.8886419994,-0.3626916894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4267 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4267 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0958 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.0498 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.3292 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.3292 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.358 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 111.358 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.3837 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0498 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.3292 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.3292 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.358 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.358 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.3837 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9513 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.9513 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.252 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -59.252 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 61.4961 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 59.252 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -61.4961 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 60.5497 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -60.5497 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 60.5497 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -60.5497 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 0.000000 0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.515711 3 8 0 1.363986 0.000000 1.934019 4 1 0 1.395903 -0.000000 2.895379 5 1 0 -0.528645 0.888642 1.878402 6 1 0 -0.528645 -0.888642 1.878402 7 8 0 -1.363986 -0.000000 -0.418308 8 1 0 -1.395903 0.000000 -1.379669 9 1 0 0.528645 0.888642 -0.362692 10 1 0 0.528645 -0.888642 -0.362692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515711 0.000000 3 O 2.366619 1.426688 0.000000 4 H 3.214306 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.351130 0.000000 6 H 2.144189 1.095763 2.091609 2.351130 1.777284 7 O 1.426688 2.366619 3.602120 4.312483 2.600453 8 H 1.962659 3.214306 4.312483 5.105899 3.486667 9 H 1.095763 2.144189 2.600453 3.486667 2.477976 10 H 1.095763 2.144189 2.600453 3.486667 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486667 0.961890 0.000000 9 H 3.049443 2.091609 2.351130 0.000000 10 H 2.477976 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436785 0.619325 0.000000 2 6 0 -0.436785 -0.619325 0.000000 3 8 0 0.436785 -1.747294 0.000000 4 1 0 -0.091206 -2.551320 0.000000 5 1 0 -1.077833 -0.611038 0.888642 6 1 0 -1.077833 -0.611038 -0.888642 7 8 0 -0.436785 1.747294 -0.000000 8 1 0 0.091206 2.551320 -0.000000 9 1 0 1.077833 0.611038 0.888642 10 1 0 1.077833 0.611038 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5544056 3.9886093 3.6921600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1225825882 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 8.66D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385327/Gau-518841.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.946208 -0.000000 -0.000000 -0.323558 Ang= -37.76 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=70214860. 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) = -230.336096480 A.U. after 2 cycles NFock= 2 Conv=0.52D-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 0.37529936D+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 symmetry-blocked form, NReq=70168703. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.44D-14 6.67D-09 XBig12= 2.00D+01 1.70D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.44D-14 6.67D-09 XBig12= 3.64D+00 6.16D-01. 15 vectors produced by pass 2 Test12= 1.44D-14 6.67D-09 XBig12= 1.50D-01 7.51D-02. 15 vectors produced by pass 3 Test12= 1.44D-14 6.67D-09 XBig12= 1.45D-03 5.07D-03. 15 vectors produced by pass 4 Test12= 1.44D-14 6.67D-09 XBig12= 8.19D-06 5.13D-04. 15 vectors produced by pass 5 Test12= 1.44D-14 6.67D-09 XBig12= 2.25D-08 2.09D-05. 9 vectors produced by pass 6 Test12= 1.44D-14 6.67D-09 XBig12= 4.95D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 1.44D-14 6.67D-09 XBig12= 8.18D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 35.53 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13072 -19.13072 -10.21899 -10.21874 -1.03536 Alpha occ. eigenvalues -- -1.02470 -0.74799 -0.61484 -0.54694 -0.49128 Alpha occ. eigenvalues -- -0.48992 -0.42542 -0.40522 -0.36891 -0.33667 Alpha occ. eigenvalues -- -0.28608 -0.28568 Alpha virt. eigenvalues -- -0.00533 0.00160 0.03526 0.04304 0.05542 Alpha virt. eigenvalues -- 0.07233 0.07450 0.12445 0.14097 0.14827 Alpha virt. eigenvalues -- 0.15610 0.16912 0.17564 0.17772 0.19859 Alpha virt. eigenvalues -- 0.22380 0.23105 0.23427 0.24964 0.25319 Alpha virt. eigenvalues -- 0.25732 0.31850 0.31922 0.32497 0.36308 Alpha virt. eigenvalues -- 0.40738 0.41865 0.47074 0.50182 0.54431 Alpha virt. eigenvalues -- 0.55191 0.58168 0.60520 0.61554 0.63924 Alpha virt. eigenvalues -- 0.64890 0.65160 0.68586 0.77539 0.81242 Alpha virt. eigenvalues -- 0.86581 0.94048 0.97763 0.98607 0.99840 Alpha virt. eigenvalues -- 1.00469 1.04232 1.07035 1.11893 1.13599 Alpha virt. eigenvalues -- 1.18372 1.19769 1.23373 1.26702 1.28597 Alpha virt. eigenvalues -- 1.38904 1.40810 1.48213 1.48960 1.52561 Alpha virt. eigenvalues -- 1.54556 1.54651 1.62803 1.70798 1.73910 Alpha virt. eigenvalues -- 1.74863 1.76194 1.86159 1.98734 2.04842 Alpha virt. eigenvalues -- 2.07996 2.08198 2.12727 2.20408 2.21175 Alpha virt. eigenvalues -- 2.21384 2.26128 2.29814 2.34057 2.37236 Alpha virt. eigenvalues -- 2.42628 2.44723 2.50602 2.59845 2.64592 Alpha virt. eigenvalues -- 2.72688 2.72997 2.73247 2.82465 2.92383 Alpha virt. eigenvalues -- 3.00139 3.14576 3.24700 3.26410 3.34019 Alpha virt. eigenvalues -- 3.40748 3.42719 3.46041 3.48505 3.56908 Alpha virt. eigenvalues -- 3.57518 3.59445 3.83437 3.93887 4.18252 Alpha virt. eigenvalues -- 4.22563 4.47559 4.98243 5.01941 5.35282 Alpha virt. eigenvalues -- 5.38621 5.77039 5.80638 6.84489 6.89395 Alpha virt. eigenvalues -- 6.95890 7.00940 7.01246 7.01271 7.13959 Alpha virt. eigenvalues -- 7.16155 7.30495 7.34108 23.90777 23.96978 Alpha virt. eigenvalues -- 49.93104 49.94295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967951 0.176550 -0.112615 0.017306 -0.057745 -0.057745 2 C 0.176550 4.967951 0.241581 -0.018699 0.441118 0.441118 3 O -0.112615 0.241581 8.127848 0.256035 -0.040844 -0.040844 4 H 0.017306 -0.018699 0.256035 0.494029 -0.007156 -0.007156 5 H -0.057745 0.441118 -0.040844 -0.007156 0.609499 -0.056269 6 H -0.057745 0.441118 -0.040844 -0.007156 -0.056269 0.609499 7 O 0.241581 -0.112615 0.005447 -0.000463 0.004906 0.004906 8 H -0.018699 0.017306 -0.000463 0.000038 -0.000682 -0.000682 9 H 0.441118 -0.057745 0.004906 -0.000682 -0.009789 0.008288 10 H 0.441118 -0.057745 0.004906 -0.000682 0.008288 -0.009789 7 8 9 10 1 C 0.241581 -0.018699 0.441118 0.441118 2 C -0.112615 0.017306 -0.057745 -0.057745 3 O 0.005447 -0.000463 0.004906 0.004906 4 H -0.000463 0.000038 -0.000682 -0.000682 5 H 0.004906 -0.000682 -0.009789 0.008288 6 H 0.004906 -0.000682 0.008288 -0.009789 7 O 8.127848 0.256035 -0.040844 -0.040844 8 H 0.256035 0.494029 -0.007156 -0.007156 9 H -0.040844 -0.007156 0.609499 -0.056269 10 H -0.040844 -0.007156 -0.056269 0.609499 Mulliken charges: 1 1 C -0.038821 2 C -0.038821 3 O -0.445958 4 H 0.267429 5 H 0.108675 6 H 0.108675 7 O -0.445958 8 H 0.267429 9 H 0.108675 10 H 0.108675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178529 2 C 0.178529 3 O -0.178529 7 O -0.178529 APT charges: 1 1 C 0.478271 2 C 0.478271 3 O -0.613927 4 H 0.254558 5 H -0.059451 6 H -0.059451 7 O -0.613927 8 H 0.254558 9 H -0.059451 10 H -0.059451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.359369 2 C 0.359369 3 O -0.359369 7 O -0.359369 Electronic spatial extent (au): = 343.4842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9939 YY= -19.4727 ZZ= -25.8599 XY= 6.8081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8851 YY= 4.6362 ZZ= -1.7511 XY= 6.8081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.4135 YYYY= -198.5463 ZZZZ= -39.5960 XXXY= 14.8475 XXXZ= 0.0000 YYYX= 35.6487 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.5201 XXZZ= -17.9749 YYZZ= -61.3718 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.3894 N-N= 1.301225825882D+02 E-N=-8.012697022520D+02 KE= 2.294897431423D+02 Symmetry AG KE= 1.096496320021D+02 Symmetry BG KE= 6.705040606077D+00 Symmetry AU KE= 6.680814428001D+00 Symmetry BU KE= 1.064542561061D+02 Exact polarizability: 34.608 -0.772 40.546 -0.000 0.000 31.433 Approx polarizability: 46.340 -1.167 48.170 0.000 0.000 42.183 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3899 -0.0011 -0.0008 -0.0006 2.1555 6.9116 Low frequencies --- 109.8089 184.5706 213.4822 Diagonal vibrational polarizability: 3.0020677 11.2400900 241.3001148 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 AU BG AU Frequencies -- 109.8089 184.5699 213.4822 Red. masses -- 3.3508 1.1155 1.0438 Frc consts -- 0.0238 0.0224 0.0280 IR Inten -- 49.5480 0.0000 220.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.21 -0.00 -0.00 0.04 -0.00 0.00 -0.04 2 6 0.00 0.00 -0.21 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 3 8 -0.00 -0.00 0.21 0.00 0.00 -0.05 -0.00 0.00 -0.01 4 1 0.00 -0.00 -0.14 0.00 -0.00 0.70 0.00 -0.00 0.70 5 1 -0.19 0.18 -0.35 -0.03 -0.03 -0.06 0.00 0.03 -0.04 6 1 0.19 -0.18 -0.35 0.03 0.03 -0.06 -0.00 -0.03 -0.04 7 8 0.00 0.00 0.21 0.00 0.00 0.05 0.00 -0.00 -0.01 8 1 -0.00 0.00 -0.14 0.00 -0.00 -0.70 -0.00 0.00 0.70 9 1 0.19 -0.18 -0.35 -0.03 -0.03 0.06 -0.00 -0.03 -0.04 10 1 -0.19 0.18 -0.35 0.03 0.03 0.06 0.00 0.03 -0.04 4 5 6 BU AG AU Frequencies -- 295.1860 476.7428 833.6335 Red. masses -- 3.3343 6.8506 1.0955 Frc consts -- 0.1712 0.9174 0.4485 IR Inten -- 21.0311 0.0000 0.8255 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.00 0.13 -0.18 -0.00 0.00 -0.00 -0.06 2 6 0.20 0.12 -0.00 -0.13 0.18 -0.00 -0.00 0.00 -0.06 3 8 -0.15 -0.13 -0.00 -0.03 0.40 0.00 0.00 -0.00 0.02 4 1 -0.43 0.05 0.00 0.24 0.23 0.00 -0.00 0.00 -0.03 5 1 0.19 0.28 -0.01 -0.12 0.28 0.01 0.38 0.23 0.22 6 1 0.19 0.28 0.01 -0.12 0.28 -0.01 -0.38 -0.23 0.22 7 8 -0.15 -0.13 0.00 0.03 -0.40 0.00 -0.00 0.00 0.02 8 1 -0.43 0.05 -0.00 -0.24 -0.23 0.00 0.00 -0.00 -0.03 9 1 0.19 0.28 0.01 0.12 -0.28 0.01 -0.38 -0.23 0.22 10 1 0.19 0.28 -0.01 0.12 -0.28 -0.01 0.38 0.23 0.22 7 8 9 AG BU AG Frequencies -- 983.8832 1051.7847 1066.1781 Red. masses -- 2.2352 9.2445 4.5811 Frc consts -- 1.2748 6.0254 3.0682 IR Inten -- 0.0000 225.3071 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 0.00 -0.26 0.35 -0.00 -0.13 0.28 -0.00 2 6 -0.21 -0.10 0.00 -0.26 0.35 0.00 0.13 -0.28 -0.00 3 8 -0.00 -0.02 -0.00 0.24 -0.28 -0.00 -0.16 0.15 0.00 4 1 0.48 -0.34 -0.00 -0.24 0.01 0.00 0.03 0.04 -0.00 5 1 -0.20 -0.10 0.01 -0.21 0.11 0.01 0.05 -0.42 -0.03 6 1 -0.20 -0.10 -0.01 -0.21 0.11 -0.01 0.05 -0.42 0.03 7 8 0.00 0.02 -0.00 0.24 -0.28 0.00 0.16 -0.15 0.00 8 1 -0.48 0.34 -0.00 -0.24 0.01 -0.00 -0.03 -0.04 -0.00 9 1 0.20 0.10 0.01 -0.21 0.11 -0.01 -0.05 0.42 -0.03 10 1 0.20 0.10 -0.01 -0.21 0.11 0.01 -0.05 0.42 0.03 10 11 12 BG BU AU Frequencies -- 1155.6202 1189.1392 1223.7910 Red. masses -- 1.5392 1.0351 1.1298 Frc consts -- 1.2111 0.8623 0.9969 IR Inten -- 0.0000 85.5035 1.4047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.15 -0.01 0.01 0.00 -0.00 -0.00 0.06 2 6 -0.00 0.00 -0.15 -0.01 0.01 -0.00 0.00 0.00 0.06 3 8 0.00 0.00 0.05 -0.02 -0.02 0.00 -0.00 -0.00 -0.04 4 1 -0.00 0.00 -0.00 0.48 -0.34 -0.00 0.00 -0.00 -0.01 5 1 0.42 -0.20 0.15 -0.01 0.27 -0.00 -0.18 0.46 -0.06 6 1 -0.42 0.20 0.15 -0.01 0.27 0.00 0.18 -0.46 -0.06 7 8 0.00 0.00 -0.05 -0.02 -0.02 -0.00 0.00 0.00 -0.04 8 1 -0.00 0.00 0.00 0.48 -0.34 0.00 -0.00 0.00 -0.01 9 1 0.42 -0.20 -0.15 -0.01 0.27 0.00 0.18 -0.46 -0.06 10 1 -0.42 0.20 -0.15 -0.01 0.27 -0.00 -0.18 0.46 -0.06 13 14 15 AG BG BU Frequencies -- 1283.6034 1305.5101 1406.3604 Red. masses -- 1.2486 1.1027 1.3294 Frc consts -- 1.2121 1.1073 1.5492 IR Inten -- 0.0000 0.0000 8.8000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.00 -0.00 0.00 0.06 -0.04 -0.10 -0.00 2 6 0.09 0.00 -0.00 -0.00 0.00 -0.06 -0.04 -0.10 0.00 3 8 -0.05 -0.01 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.00 4 1 0.45 -0.32 -0.00 0.00 -0.00 -0.01 -0.28 0.22 0.00 5 1 0.10 0.29 0.00 0.11 0.49 0.02 -0.03 0.42 0.01 6 1 0.10 0.29 -0.00 -0.11 -0.49 0.02 -0.03 0.42 -0.01 7 8 0.05 0.01 0.00 0.00 -0.00 0.01 0.05 0.01 0.00 8 1 -0.45 0.32 -0.00 0.00 -0.00 0.01 -0.28 0.22 -0.00 9 1 -0.10 -0.29 0.00 0.11 0.49 -0.02 -0.03 0.42 -0.01 10 1 -0.10 -0.29 -0.00 -0.11 -0.49 -0.02 -0.03 0.42 0.01 16 17 18 AG AG BU Frequencies -- 1475.8375 1520.3945 1531.0748 Red. masses -- 1.5755 1.0823 1.0887 Frc consts -- 2.0218 1.4741 1.5037 IR Inten -- 0.0000 0.0000 5.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.00 0.06 0.01 0.00 -0.06 0.00 0.00 2 6 -0.04 -0.15 0.00 -0.06 -0.01 0.00 -0.06 0.00 -0.00 3 8 0.04 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.25 0.19 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 5 1 -0.03 0.43 0.02 0.40 -0.03 0.30 0.39 -0.01 0.30 6 1 -0.03 0.43 -0.02 0.40 -0.03 -0.30 0.39 -0.01 -0.30 7 8 -0.04 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 1 0.25 -0.19 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 9 1 0.03 -0.43 0.02 -0.40 0.03 0.30 0.39 -0.01 -0.30 10 1 0.03 -0.43 -0.02 -0.40 0.03 -0.30 0.39 -0.01 0.30 19 20 21 AG BU BG Frequencies -- 2996.0271 3002.7950 3021.5377 Red. masses -- 1.0543 1.0547 1.1066 Frc consts -- 5.5759 5.6029 5.9522 IR Inten -- 0.0000 103.3899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.05 0.00 -0.00 0.00 -0.00 0.07 2 6 0.05 0.00 -0.00 0.05 0.00 0.00 0.00 -0.00 -0.07 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.28 -0.00 0.42 -0.28 -0.00 0.41 -0.29 -0.00 0.40 6 1 -0.28 -0.00 -0.42 -0.28 -0.00 -0.41 0.29 0.00 0.40 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 0.28 0.00 0.42 -0.28 -0.00 -0.41 -0.29 -0.00 -0.40 10 1 0.28 0.00 -0.42 -0.28 -0.00 0.41 0.29 0.00 -0.40 22 23 24 AU AG BU Frequencies -- 3050.3507 3850.0951 3850.6352 Red. masses -- 1.1122 1.0669 1.0668 Frc consts -- 6.0971 9.3175 9.3192 IR Inten -- 81.3597 0.0000 80.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 4 1 -0.00 0.00 0.00 0.38 0.59 -0.00 0.38 0.59 -0.00 5 1 -0.29 -0.01 0.40 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.29 0.01 0.40 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 -0.00 8 1 0.00 -0.00 0.00 -0.38 -0.59 -0.00 0.38 0.59 0.00 9 1 0.29 0.01 0.40 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.29 -0.01 0.40 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 59.066481 452.473797 488.803625 X -0.135578 0.990767 0.000000 Y 0.990767 0.135578 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.46638 0.19142 0.17720 Rotational constants (GHZ): 30.55441 3.98861 3.69216 Zero-point vibrational energy 221775.9 (Joules/Mol) 53.00572 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.99 265.55 307.15 424.71 685.93 (Kelvin) 1199.41 1415.59 1513.28 1533.99 1662.68 1710.91 1760.76 1846.82 1878.34 2023.44 2123.40 2187.51 2202.88 4310.61 4320.35 4347.32 4388.77 5539.43 5540.21 Zero-point correction= 0.084470 (Hartree/Particle) Thermal correction to Energy= 0.090076 Thermal correction to Enthalpy= 0.091020 Thermal correction to Gibbs Free Energy= 0.057097 Sum of electronic and zero-point Energies= -230.251626 Sum of electronic and thermal Energies= -230.246020 Sum of electronic and thermal Enthalpies= -230.245076 Sum of electronic and thermal Free Energies= -230.279000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.524 17.457 71.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.706 Vibrational 54.746 11.495 10.397 Vibration 1 0.606 1.941 3.272 Vibration 2 0.631 1.861 2.282 Vibration 3 0.644 1.820 2.014 Vibration 4 0.689 1.683 1.444 Vibration 5 0.833 1.302 0.719 Q Log10(Q) Ln(Q) Total Bot 0.546245D-26 -26.262612 -60.471900 Total V=0 0.389810D+13 12.590853 28.991510 Vib (Bot) 0.139030D-37 -37.856890 -87.168711 Vib (Bot) 1 0.186524D+01 0.270734 0.623389 Vib (Bot) 2 0.108647D+01 0.036019 0.082937 Vib (Bot) 3 0.929056D+00 -0.031958 -0.073587 Vib (Bot) 4 0.645995D+00 -0.189771 -0.436964 Vib (Bot) 5 0.351789D+00 -0.453718 -1.044724 Vib (V=0) 0.992145D+01 0.996575 2.294699 Vib (V=0) 1 0.243109D+01 0.385801 0.888340 Vib (V=0) 2 0.169600D+01 0.229427 0.528274 Vib (V=0) 3 0.155506D+01 0.191746 0.441512 Vib (V=0) 4 0.131689D+01 0.119549 0.275273 Vib (V=0) 5 0.111136D+01 0.045853 0.105580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.204574D+05 4.310850 9.926099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024403 0.000000000 -0.000029356 2 6 -0.000024403 0.000000000 0.000029356 3 8 -0.000022895 0.000000000 0.000000569 4 1 -0.000012975 -0.000000000 0.000009061 5 1 0.000028387 0.000011085 0.000020763 6 1 0.000028387 -0.000011085 0.000020763 7 8 0.000022895 -0.000000000 -0.000000569 8 1 0.000012975 -0.000000000 -0.000009061 9 1 -0.000028387 0.000011085 -0.000020763 10 1 -0.000028387 -0.000011085 -0.000020763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029356 RMS 0.000018169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080384 RMS 0.000022884 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 --- 0.00101 0.00114 0.00275 0.04765 0.04930 Eigenvalues --- 0.05787 0.06692 0.09621 0.10259 0.11720 Eigenvalues --- 0.14958 0.15090 0.15796 0.19289 0.24744 Eigenvalues --- 0.29580 0.31640 0.31836 0.31959 0.32734 Eigenvalues --- 0.35928 0.39558 0.53323 0.53351 Angle between quadratic step and forces= 39.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.63D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.00008 0.00000 0.00021 0.00021 2.86449 R2 2.69605 -0.00003 0.00000 -0.00001 -0.00001 2.69604 R3 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R4 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R5 2.69605 -0.00003 0.00000 -0.00001 -0.00001 2.69604 R6 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R7 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R8 1.81771 0.00001 0.00000 0.00002 0.00002 1.81773 R9 1.81771 0.00001 0.00000 0.00002 0.00002 1.81773 A1 1.86837 0.00003 0.00000 0.00009 0.00009 1.86846 A2 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A3 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A4 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A5 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A6 1.89165 0.00001 0.00000 0.00018 0.00018 1.89184 A7 1.86837 0.00003 0.00000 0.00009 0.00009 1.86846 A8 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A9 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A10 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A11 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A12 1.89165 0.00001 0.00000 0.00018 0.00018 1.89184 A13 1.90156 -0.00002 0.00000 -0.00016 -0.00016 1.90139 A14 1.90156 -0.00002 0.00000 -0.00016 -0.00016 1.90139 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D3 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D4 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D5 1.07331 -0.00002 0.00000 -0.00038 -0.00038 1.07293 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.07331 0.00002 0.00000 0.00038 0.00038 -1.07293 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05679 -0.00002 0.00000 -0.00006 -0.00006 1.05673 D12 -1.05679 0.00002 0.00000 0.00006 0.00006 -1.05673 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05679 -0.00002 0.00000 -0.00006 -0.00006 1.05673 D15 -1.05679 0.00002 0.00000 0.00006 0.00006 -1.05673 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-5.358117D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4267 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3292 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3292 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.358 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.358 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0498 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.3292 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.3292 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.358 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.358 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9513 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9513 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.252 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.252 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.252 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.4961 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.252 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.4961 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 60.5497 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -60.5497 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.5497 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.5497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.355290D+02 0.526486D+01 0.585795D+01 aniso 0.812344D+01 0.120377D+01 0.133937D+01 xx 0.373075D+02 0.552841D+01 0.615118D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.314329D+02 0.465787D+01 0.518258D+01 zx 0.305618D+01 0.452880D+00 0.503897D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.378467D+02 0.560830D+01 0.624008D+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 aAa\\0,1\C,0.,0.,0.\C,-0.0000000001 ,0.,1.515710516\O,1.3639856282,0.,1.9340187941\H,1.3959026346,0.,2.895 3790853\H,-0.5286453927,0.8886419994,1.8784022054\H,-0.5286453927,-0.8 886419994,1.8784022054\O,-1.3639856283,0.,-0.4183082781\H,-1.395902634 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543,-0.03978265,0.07493278,0.08516616\\-0.00002440,0.,0.00002936,0.000 02440,0.,-0.00002936,0.00002290,0.,-0.00000057,0.00001297,0.,-0.000009 06,-0.00002839,-0.00001109,-0.00002076,-0.00002839,0.00001109,-0.00002 076,-0.00002290,0.,0.00000057,-0.00001297,0.,0.00000906,0.00002839,-0. 00001109,0.00002076,0.00002839,0.00001109,0.00002076\\\@ The archive entry for this job was punched. NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:16:32 2026.