Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373239/Gau-1160137.inp" -scrdir="/scratch/webmo-1704971/373239/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1160138. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=358000/1,3; 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 ethylene glycol (85°C) -------------------------------- 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 1.51413 B2 1.43254 B3 0.96194 B4 1.0971 B5 1.09535 B6 1.42011 B7 0.96549 B8 1.09764 B9 1.0916 A1 106.86245 A2 109.4928 A3 109.89327 A4 109.69289 A5 111.96328 A6 106.89954 A7 109.29668 A8 109.73553 D1 -165.29863 D2 120.22865 D3 -119.86272 D4 61.88867 D5 -52.23438 D6 -61.1977 D7 -179.70876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 estimate D2E/DX2 ! ! R2 R(1,7) 1.4201 estimate D2E/DX2 ! ! R3 R(1,9) 1.0976 estimate D2E/DX2 ! ! R4 R(1,10) 1.0916 estimate D2E/DX2 ! ! R5 R(2,3) 1.4325 estimate D2E/DX2 ! ! R6 R(2,5) 1.0971 estimate D2E/DX2 ! ! R7 R(2,6) 1.0954 estimate D2E/DX2 ! ! R8 R(3,4) 0.9619 estimate D2E/DX2 ! ! R9 R(7,8) 0.9655 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.9633 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.2967 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.7355 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.7471 estimate D2E/DX2 ! ! A5 A(7,1,10) 106.7941 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.2076 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.8624 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.8933 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.6929 estimate D2E/DX2 ! ! A10 A(3,2,5) 110.7537 estimate D2E/DX2 ! ! A11 A(3,2,6) 110.5421 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.0734 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4928 estimate D2E/DX2 ! ! A14 A(1,7,8) 106.8995 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 61.8887 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -177.8827 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -57.9741 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -61.1977 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 59.0309 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 178.9396 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -179.7088 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -59.4801 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 60.4285 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -52.2344 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 70.0278 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -172.3693 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -165.2986 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 75.0258 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -45.9837 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 1.514127 3 8 0 1.370950 0.000000 1.929672 4 1 0 1.423707 -0.230131 2.862191 5 1 0 -0.519380 0.891358 1.887437 6 1 0 -0.513502 -0.894354 1.883237 7 8 0 0.620574 -1.161679 -0.531140 8 1 0 1.487057 -1.233808 -0.111410 9 1 0 0.499123 0.907815 -0.362727 10 1 0 -1.027471 0.005223 -0.368612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514127 0.000000 3 O 2.367095 1.432543 0.000000 4 H 3.205002 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446113 0.000000 6 H 2.147123 1.095352 2.086429 2.269873 1.785727 7 O 1.420113 2.432638 2.822793 3.609363 3.371049 8 H 1.935467 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321830 4.062234 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680823 0.000000 8 H 2.845362 0.965489 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025865 2.814995 1.773470 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 0.730144 0.568096 0.272056 2 6 0 -0.683535 0.601150 -0.269239 3 8 0 -1.343422 -0.572415 0.220122 4 1 0 -2.155908 -0.713864 -0.275048 5 1 0 -1.194900 1.507782 0.077402 6 1 0 -0.659586 0.600218 -1.364329 7 8 0 1.449416 -0.565882 -0.189964 8 1 0 0.907187 -1.340632 0.004761 9 1 0 0.699073 0.588374 1.369073 10 1 0 1.276529 1.449026 -0.070030 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887443 5.5572282 4.5945749 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 133.0687647926 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= 1.19D-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) = -230.340267927 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 Alpha occ. eigenvalues -- -1.01698 -0.74988 -0.62707 -0.54300 -0.50411 Alpha occ. eigenvalues -- -0.47273 -0.43240 -0.41505 -0.36708 -0.34113 Alpha occ. eigenvalues -- -0.29808 -0.27951 Alpha virt. eigenvalues -- -0.00886 0.01742 0.02679 0.03851 0.05642 Alpha virt. eigenvalues -- 0.06813 0.07911 0.11493 0.13394 0.14485 Alpha virt. eigenvalues -- 0.15964 0.16501 0.17718 0.18613 0.20197 Alpha virt. eigenvalues -- 0.21567 0.22023 0.23709 0.24140 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48255 0.49681 0.50385 Alpha virt. eigenvalues -- 0.53349 0.55063 0.57952 0.62749 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66530 0.70765 0.73997 0.80874 Alpha virt. eigenvalues -- 0.86117 0.90852 0.97317 0.98031 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04618 1.06157 1.08173 1.11472 Alpha virt. eigenvalues -- 1.16980 1.22646 1.23530 1.31306 1.33377 Alpha virt. eigenvalues -- 1.34107 1.38770 1.45463 1.46593 1.51329 Alpha virt. eigenvalues -- 1.54458 1.59338 1.66385 1.69998 1.77091 Alpha virt. eigenvalues -- 1.79216 1.80679 1.83087 1.91916 2.02160 Alpha virt. eigenvalues -- 2.07349 2.10369 2.12533 2.15813 2.21212 Alpha virt. eigenvalues -- 2.22820 2.25557 2.28245 2.29930 2.41679 Alpha virt. eigenvalues -- 2.46661 2.47676 2.53337 2.59830 2.63430 Alpha virt. eigenvalues -- 2.72121 2.73447 2.75064 2.82391 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16471 3.27432 3.32206 3.34232 Alpha virt. eigenvalues -- 3.39133 3.42517 3.46655 3.47930 3.52313 Alpha virt. eigenvalues -- 3.54993 3.57698 3.83445 3.93264 4.19555 Alpha virt. eigenvalues -- 4.21912 4.45997 5.00045 5.04513 5.34992 Alpha virt. eigenvalues -- 5.41481 5.74817 5.77898 6.85954 6.89002 Alpha virt. eigenvalues -- 6.96249 6.98553 6.99945 7.06761 7.14270 Alpha virt. eigenvalues -- 7.18046 7.30138 7.33409 23.88952 23.97385 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935741 0.217148 -0.102301 0.017874 -0.068006 -0.051127 2 C 0.217148 4.913912 0.215801 -0.016407 0.441077 0.440228 3 O -0.102301 0.215801 8.176156 0.252653 -0.040641 -0.047438 4 H 0.017874 -0.016407 0.252653 0.489669 -0.004212 -0.008591 5 H -0.068006 0.441077 -0.040641 -0.004212 0.622395 -0.054572 6 H -0.051127 0.440228 -0.047438 -0.008591 -0.054572 0.609001 7 O 0.175815 -0.011250 -0.003491 -0.001320 0.006974 -0.004745 8 H 0.012432 -0.031370 0.013322 -0.002459 -0.000330 0.001054 9 H 0.385112 -0.013119 -0.002752 -0.000573 -0.004595 0.008359 10 H 0.450226 -0.064709 0.008906 -0.000706 -0.000597 -0.005043 7 8 9 10 1 C 0.175815 0.012432 0.385112 0.450226 2 C -0.011250 -0.031370 -0.013119 -0.064709 3 O -0.003491 0.013322 -0.002752 0.008906 4 H -0.001320 -0.002459 -0.000573 -0.000706 5 H 0.006974 -0.000330 -0.004595 -0.000597 6 H -0.004745 0.001054 0.008359 -0.005043 7 O 8.109890 0.270052 -0.044934 -0.055929 8 H 0.270052 0.459057 -0.006075 0.009219 9 H -0.044934 -0.006075 0.619684 -0.045675 10 H -0.055929 0.009219 -0.045675 0.597926 Mulliken charges: 1 1 C 0.027086 2 C -0.091311 3 O -0.470216 4 H 0.274072 5 H 0.102508 6 H 0.112874 7 O -0.441062 8 H 0.275099 9 H 0.104569 10 H 0.106383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238037 2 C 0.124071 3 O -0.196144 7 O -0.165963 Electronic spatial extent (au): = 301.3447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2490 Y= 0.9708 Z= -0.5470 Tot= 2.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1096 YY= -23.0561 ZZ= -25.9304 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= 1.9759 ZZ= -0.8984 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7726 YYY= -7.1666 ZZZ= -0.2206 XYY= 1.1170 XXY= -0.7532 XXZ= -3.3380 XZZ= -0.5807 YZZ= -0.6635 YYZ= -0.3854 XYZ= -2.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5942 YYYY= -91.0187 ZZZZ= -49.3722 XXXY= 17.4388 XXXZ= 9.0730 YYYX= -2.2428 YYYZ= 0.3215 ZZZX= 1.9714 ZZZY= -0.0176 XXYY= -48.9914 XXZZ= -48.1627 YYZZ= -25.8269 XXYZ= 2.2246 YYXZ= -0.2115 ZZXY= 0.6242 N-N= 1.330687647926D+02 E-N=-8.070953611115D+02 KE= 2.294913060572D+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 0.000002968 0.000001567 0.000008162 2 6 -0.000006263 0.000002499 -0.000013993 3 8 0.000009047 0.000001028 0.000005712 4 1 -0.000000942 0.000001132 0.000000656 5 1 0.000001203 0.000001491 -0.000000631 6 1 -0.000000447 0.000002204 -0.000004042 7 8 0.000001446 -0.000005243 0.000000702 8 1 -0.000007370 0.000002424 -0.000000306 9 1 -0.000000472 -0.000002481 0.000004394 10 1 0.000000831 -0.000004620 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013993 RMS 0.000004477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011849 RMS 0.000003762 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 --- 0.00579 0.01261 0.01426 0.05021 0.05577 Eigenvalues --- 0.05984 0.06056 0.10928 0.11595 0.13515 Eigenvalues --- 0.13932 0.16000 0.16000 0.22003 0.22062 Eigenvalues --- 0.30939 0.33944 0.34005 0.34201 0.34628 Eigenvalues --- 0.40626 0.42443 0.54309 0.55058 RFO step: Lambda= 0.00000000D+00 EMin= 5.79071833D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00001 0.00000 -0.00004 -0.00004 2.86125 R2 2.68362 -0.00000 0.00000 -0.00000 -0.00000 2.68362 R3 2.07425 -0.00000 0.00000 -0.00001 -0.00001 2.07424 R4 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R5 2.70711 0.00001 0.00000 0.00003 0.00003 2.70714 R6 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 R7 2.06992 -0.00000 0.00000 -0.00001 -0.00001 2.06991 R8 1.81781 0.00000 0.00000 0.00000 0.00000 1.81781 R9 1.82451 -0.00001 0.00000 -0.00001 -0.00001 1.82450 A1 1.95413 0.00000 0.00000 0.00001 0.00001 1.95414 A2 1.90759 -0.00000 0.00000 -0.00003 -0.00003 1.90756 A3 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91524 A4 1.93290 0.00000 0.00000 0.00003 0.00003 1.93293 A5 1.86391 -0.00000 0.00000 -0.00003 -0.00003 1.86387 A6 1.88858 0.00000 0.00000 0.00002 0.00002 1.88860 A7 1.86510 0.00001 0.00000 0.00003 0.00003 1.86514 A8 1.91800 -0.00000 0.00000 0.00000 0.00000 1.91800 A9 1.91450 -0.00001 0.00000 -0.00004 -0.00004 1.91446 A10 1.93302 -0.00000 0.00000 -0.00001 -0.00001 1.93301 A11 1.92932 -0.00000 0.00000 0.00001 0.00001 1.92933 A12 1.90369 0.00000 0.00000 0.00001 0.00001 1.90369 A13 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A14 1.86575 -0.00001 0.00000 -0.00004 -0.00004 1.86571 D1 1.08016 0.00000 0.00000 0.00000 0.00000 1.08016 D2 -3.10464 0.00000 0.00000 0.00001 0.00001 -3.10463 D3 -1.01184 0.00000 0.00000 -0.00001 -0.00001 -1.01184 D4 -1.06810 -0.00000 0.00000 -0.00003 -0.00003 -1.06813 D5 1.03028 0.00000 0.00000 -0.00002 -0.00002 1.03027 D6 3.12308 -0.00000 0.00000 -0.00003 -0.00003 3.12305 D7 -3.13651 -0.00000 0.00000 -0.00004 -0.00004 -3.13655 D8 -1.03812 -0.00000 0.00000 -0.00003 -0.00003 -1.03815 D9 1.05468 -0.00000 0.00000 -0.00005 -0.00005 1.05463 D10 -0.91166 0.00000 0.00000 -0.00001 -0.00001 -0.91168 D11 1.22222 -0.00000 0.00000 -0.00002 -0.00002 1.22220 D12 -3.00841 0.00000 0.00000 0.00001 0.00001 -3.00841 D13 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D14 1.30945 -0.00000 0.00000 -0.00001 -0.00001 1.30943 D15 -0.80257 -0.00000 0.00000 -0.00002 -0.00002 -0.80259 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.164969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4325 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9633 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.2967 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7355 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.7471 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.7941 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8624 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8933 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6929 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7537 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5421 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4928 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.8995 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8887 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8827 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9741 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -61.1977 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 59.0309 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 178.9396 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -179.7088 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.4801 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.4285 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2344 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 70.0278 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -172.3693 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2986 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0258 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9837 -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 1.514127 3 8 0 1.370950 -0.000000 1.929672 4 1 0 1.423707 -0.230131 2.862191 5 1 0 -0.519380 0.891358 1.887437 6 1 0 -0.513502 -0.894354 1.883237 7 8 0 0.620574 -1.161679 -0.531140 8 1 0 1.487057 -1.233808 -0.111410 9 1 0 0.499123 0.907815 -0.362727 10 1 0 -1.027471 0.005223 -0.368612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514127 0.000000 3 O 2.367095 1.432543 0.000000 4 H 3.205002 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446113 0.000000 6 H 2.147123 1.095352 2.086429 2.269873 1.785727 7 O 1.420113 2.432638 2.822793 3.609363 3.371049 8 H 1.935467 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321830 4.062234 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680823 0.000000 8 H 2.845362 0.965489 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025865 2.814995 1.773470 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 0.730144 0.568096 0.272056 2 6 0 -0.683535 0.601150 -0.269239 3 8 0 -1.343422 -0.572415 0.220122 4 1 0 -2.155908 -0.713864 -0.275048 5 1 0 -1.194900 1.507782 0.077402 6 1 0 -0.659586 0.600218 -1.364329 7 8 0 1.449416 -0.565882 -0.189964 8 1 0 0.907187 -1.340632 0.004761 9 1 0 0.699073 0.588374 1.369073 10 1 0 1.276529 1.449026 -0.070030 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887443 5.5572282 4.5945749 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=1.51412719 B2=1.43254348 B3=0.96194316 B4=1.09710302 B5=1.09535224 B6=1.42011295 B7=0.96548851 B8=1.09764427 B9=1.09160329 A1=106.8624493 A2=109.492803 A3=109.8932723 A4=109.6928938 A5=111.9632811 A6=106.8995387 A7=109.2966792 A8=109.7355309 D1=-165.2986314 D2=120.2286459 D3=-119.8627214 D4=61.88866823 D5=-52.23437879 D6=-61.19769815 D7=-179.7087639 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\03-Apr- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358\\C2H6O2 ethyle ne glycol (85°C)\\0,1\C,0.,0.,0.\C,0.,0.,1.514127194\O,1.3709496991 ,0.,1.9296723183\H,1.4237069565,-0.2301306513,2.8621910602\H,-0.519379 5936,0.8913581179,1.8874374937\H,-0.5135024656,-0.8943542108,1.8832373 368\O,0.6205742958,-1.1616793533,-0.5311397341\H,1.4870568571,-1.23380 82144,-0.1114095051\H,0.499123032,0.9078150314,-0.3627271857\H,-1.0274 706834,0.0052227081,-0.3686115398\\Version=ES64L-G16RevC.01\State=1-A\ HF=-230.3402679\RMSD=5.113e-09\RMSF=4.477e-06\Dipole=-0.2541324,0.2826 556,0.9114037\Quadrupole=0.5887889,-1.4381277,0.8493388,-1.6529394,-0. 110482,-2.1553123\PG=C01 [X(C2H6O2)]\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 1 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:22:59 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=1,112=358000/1,3; 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-1704971/373239/Gau-1160138.chk" -------------------------------- C2H6O2 ethylene glycol (85°C) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.514127194 O,0,1.3709496991,0.,1.9296723183 H,0,1.4237069565,-0.2301306513,2.8621910602 H,0,-0.5193795936,0.8913581179,1.8874374937 H,0,-0.5135024656,-0.8943542108,1.8832373368 O,0,0.6205742958,-1.1616793533,-0.5311397341 H,0,1.4870568571,-1.2338082144,-0.1114095051 H,0,0.499123032,0.9078150314,-0.3627271857 H,0,-1.0274706834,0.0052227081,-0.3686115398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4201 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4325 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.9633 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.2967 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.7355 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.7471 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 106.7941 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.2076 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8624 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.8933 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6929 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.7537 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.5421 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.0734 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4928 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 106.8995 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.8887 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -177.8827 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -57.9741 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -61.1977 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 59.0309 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 178.9396 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -179.7088 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -59.4801 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 60.4285 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.2344 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 70.0278 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -172.3693 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -165.2986 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 75.0258 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -45.9837 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 1.514127 3 8 0 1.370950 0.000000 1.929672 4 1 0 1.423707 -0.230131 2.862191 5 1 0 -0.519380 0.891358 1.887437 6 1 0 -0.513502 -0.894354 1.883237 7 8 0 0.620574 -1.161679 -0.531140 8 1 0 1.487057 -1.233808 -0.111410 9 1 0 0.499123 0.907815 -0.362727 10 1 0 -1.027471 0.005223 -0.368612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514127 0.000000 3 O 2.367095 1.432543 0.000000 4 H 3.205002 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446113 0.000000 6 H 2.147123 1.095352 2.086429 2.269873 1.785727 7 O 1.420113 2.432638 2.822793 3.609363 3.371049 8 H 1.935467 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321830 4.062234 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680823 0.000000 8 H 2.845362 0.965489 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025865 2.814995 1.773470 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 0.730144 0.568096 0.272056 2 6 0 -0.683535 0.601150 -0.269239 3 8 0 -1.343422 -0.572415 0.220122 4 1 0 -2.155908 -0.713864 -0.275048 5 1 0 -1.194900 1.507782 0.077402 6 1 0 -0.659586 0.600218 -1.364329 7 8 0 1.449416 -0.565882 -0.189964 8 1 0 0.907187 -1.340632 0.004761 9 1 0 0.699073 0.588374 1.369073 10 1 0 1.276529 1.449026 -0.070030 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887443 5.5572282 4.5945749 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 133.0687647926 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373239/Gau-1160138.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) = -230.340267927 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 0.27729873D+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= 2.11D+01 1.13D+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= 1.90D+00 2.77D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 2.72D-02 2.70D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 7.39D-05 1.50D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.13D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.30D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 9.87D-14 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 172 with 33 vectors. Isotropic polarizability for W= 0.000000 36.10 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 -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 Alpha occ. eigenvalues -- -1.01698 -0.74988 -0.62707 -0.54300 -0.50411 Alpha occ. eigenvalues -- -0.47273 -0.43240 -0.41505 -0.36708 -0.34113 Alpha occ. eigenvalues -- -0.29808 -0.27951 Alpha virt. eigenvalues -- -0.00886 0.01742 0.02679 0.03851 0.05642 Alpha virt. eigenvalues -- 0.06813 0.07911 0.11493 0.13394 0.14485 Alpha virt. eigenvalues -- 0.15964 0.16501 0.17718 0.18613 0.20197 Alpha virt. eigenvalues -- 0.21567 0.22023 0.23709 0.24140 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48255 0.49681 0.50385 Alpha virt. eigenvalues -- 0.53349 0.55063 0.57952 0.62749 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66530 0.70765 0.73997 0.80874 Alpha virt. eigenvalues -- 0.86117 0.90852 0.97317 0.98031 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04618 1.06157 1.08173 1.11472 Alpha virt. eigenvalues -- 1.16980 1.22646 1.23530 1.31306 1.33377 Alpha virt. eigenvalues -- 1.34107 1.38770 1.45463 1.46593 1.51329 Alpha virt. eigenvalues -- 1.54458 1.59338 1.66385 1.69998 1.77091 Alpha virt. eigenvalues -- 1.79216 1.80679 1.83087 1.91916 2.02160 Alpha virt. eigenvalues -- 2.07349 2.10369 2.12533 2.15813 2.21212 Alpha virt. eigenvalues -- 2.22820 2.25557 2.28245 2.29930 2.41679 Alpha virt. eigenvalues -- 2.46661 2.47676 2.53337 2.59830 2.63430 Alpha virt. eigenvalues -- 2.72121 2.73447 2.75064 2.82391 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16471 3.27432 3.32206 3.34232 Alpha virt. eigenvalues -- 3.39133 3.42517 3.46655 3.47930 3.52313 Alpha virt. eigenvalues -- 3.54993 3.57698 3.83445 3.93264 4.19555 Alpha virt. eigenvalues -- 4.21912 4.45997 5.00045 5.04513 5.34992 Alpha virt. eigenvalues -- 5.41481 5.74817 5.77898 6.85954 6.89002 Alpha virt. eigenvalues -- 6.96249 6.98553 6.99945 7.06761 7.14270 Alpha virt. eigenvalues -- 7.18046 7.30138 7.33409 23.88952 23.97385 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935741 0.217148 -0.102301 0.017874 -0.068006 -0.051127 2 C 0.217148 4.913912 0.215801 -0.016407 0.441077 0.440228 3 O -0.102301 0.215801 8.176156 0.252653 -0.040641 -0.047438 4 H 0.017874 -0.016407 0.252653 0.489669 -0.004212 -0.008591 5 H -0.068006 0.441077 -0.040641 -0.004212 0.622395 -0.054572 6 H -0.051127 0.440228 -0.047438 -0.008591 -0.054572 0.609001 7 O 0.175815 -0.011250 -0.003491 -0.001320 0.006974 -0.004745 8 H 0.012432 -0.031370 0.013322 -0.002459 -0.000330 0.001054 9 H 0.385112 -0.013119 -0.002752 -0.000573 -0.004595 0.008359 10 H 0.450226 -0.064709 0.008906 -0.000706 -0.000597 -0.005043 7 8 9 10 1 C 0.175815 0.012432 0.385112 0.450226 2 C -0.011250 -0.031370 -0.013119 -0.064709 3 O -0.003491 0.013322 -0.002752 0.008906 4 H -0.001320 -0.002459 -0.000573 -0.000706 5 H 0.006974 -0.000330 -0.004595 -0.000597 6 H -0.004745 0.001054 0.008359 -0.005043 7 O 8.109890 0.270052 -0.044934 -0.055929 8 H 0.270052 0.459057 -0.006075 0.009219 9 H -0.044934 -0.006075 0.619684 -0.045675 10 H -0.055929 0.009219 -0.045675 0.597926 Mulliken charges: 1 1 C 0.027085 2 C -0.091311 3 O -0.470216 4 H 0.274072 5 H 0.102508 6 H 0.112874 7 O -0.441062 8 H 0.275099 9 H 0.104569 10 H 0.106383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238037 2 C 0.124071 3 O -0.196144 7 O -0.165963 APT charges: 1 1 C 0.466613 2 C 0.448081 3 O -0.625639 4 H 0.255033 5 H -0.063143 6 H -0.053917 7 O -0.620079 8 H 0.271440 9 H -0.061034 10 H -0.017356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388224 2 C 0.331021 3 O -0.370605 7 O -0.348639 Electronic spatial extent (au): = 301.3447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2490 Y= 0.9708 Z= -0.5470 Tot= 2.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1096 YY= -23.0561 ZZ= -25.9304 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= 1.9759 ZZ= -0.8984 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7726 YYY= -7.1666 ZZZ= -0.2206 XYY= 1.1170 XXY= -0.7532 XXZ= -3.3380 XZZ= -0.5807 YZZ= -0.6635 YYZ= -0.3854 XYZ= -2.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5942 YYYY= -91.0187 ZZZZ= -49.3722 XXXY= 17.4388 XXXZ= 9.0730 YYYX= -2.2428 YYYZ= 0.3215 ZZZX= 1.9714 ZZZY= -0.0176 XXYY= -48.9914 XXZZ= -48.1627 YYZZ= -25.8269 XXYZ= 2.2246 YYXZ= -0.2115 ZZXY= 0.6242 N-N= 1.330687647926D+02 E-N=-8.070953598483D+02 KE= 2.294913055635D+02 Exact polarizability: 38.212 0.351 36.888 0.634 0.452 33.209 Approx polarizability: 46.918 0.836 49.039 -0.002 0.301 44.842 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 --- -9.3471 -2.0984 -0.0005 -0.0005 0.0004 4.9162 Low frequencies --- 161.3324 243.5803 323.7312 Diagonal vibrational polarizability: 29.8932849 25.3819493 36.3367645 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 -- 161.3322 243.5803 323.7312 Red. masses -- 3.1745 1.1067 2.0136 Frc consts -- 0.0487 0.0387 0.1243 IR Inten -- 8.2127 114.9238 8.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.07 -0.01 0.00 -0.01 -0.06 -0.01 0.11 2 6 -0.02 0.10 0.08 -0.01 -0.00 -0.01 0.06 -0.01 -0.12 3 8 0.21 -0.10 -0.09 0.04 -0.04 -0.05 0.14 0.02 0.07 4 1 0.22 -0.18 -0.08 -0.50 0.55 0.66 0.08 -0.08 0.19 5 1 -0.10 -0.04 0.32 -0.00 -0.02 0.04 -0.07 0.02 -0.39 6 1 -0.16 0.32 0.07 -0.03 0.04 -0.02 0.25 -0.25 -0.12 7 8 -0.20 -0.10 0.09 0.01 0.00 0.03 -0.12 0.02 -0.05 8 1 -0.48 0.08 0.04 -0.00 -0.01 -0.05 -0.32 0.06 -0.40 9 1 0.18 0.35 -0.07 -0.03 0.02 -0.01 -0.28 -0.26 0.11 10 1 0.10 -0.02 -0.33 -0.02 -0.00 -0.02 0.06 0.03 0.39 4 5 6 A A A Frequencies -- 421.5402 523.4815 870.2569 Red. masses -- 1.2131 2.3191 2.2201 Frc consts -- 0.1270 0.3744 0.9906 IR Inten -- 122.8507 16.7589 32.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.12 0.11 0.09 0.19 0.12 -0.01 2 6 0.01 0.02 -0.01 0.13 -0.12 0.07 -0.04 0.09 -0.10 3 8 0.05 0.00 -0.02 -0.11 -0.06 -0.03 -0.10 -0.12 0.04 4 1 0.00 0.02 0.06 -0.13 0.24 -0.10 -0.12 -0.07 0.04 5 1 -0.03 0.01 -0.04 -0.01 -0.08 -0.27 -0.19 -0.04 0.01 6 1 0.07 0.01 -0.01 0.47 -0.33 0.07 -0.26 0.05 -0.09 7 8 -0.07 0.00 -0.06 -0.11 0.05 -0.06 0.02 -0.04 -0.01 8 1 0.42 -0.10 0.88 -0.17 0.12 0.07 -0.21 0.17 0.19 9 1 -0.04 -0.09 0.03 0.43 0.30 0.09 -0.19 -0.28 -0.01 10 1 0.03 -0.02 0.11 -0.01 0.08 -0.23 0.51 0.12 0.52 7 8 9 A A A Frequencies -- 887.2280 1046.8886 1070.3554 Red. masses -- 2.0113 2.6255 3.1801 Frc consts -- 0.9328 1.6954 2.1466 IR Inten -- 15.7045 66.5890 89.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.11 -0.06 0.19 -0.04 -0.20 0.07 -0.10 2 6 0.19 -0.10 -0.02 -0.04 -0.19 0.11 0.16 0.22 0.09 3 8 -0.03 -0.02 0.03 0.05 0.11 -0.04 -0.03 -0.17 0.06 4 1 0.03 0.18 -0.13 0.10 0.31 -0.16 0.07 0.42 -0.30 5 1 0.53 -0.09 0.47 -0.10 -0.19 0.07 0.06 0.29 -0.29 6 1 -0.28 0.20 -0.03 -0.10 -0.16 0.10 0.41 -0.19 0.10 7 8 -0.09 0.10 0.04 0.08 -0.13 -0.04 0.06 -0.08 -0.01 8 1 -0.09 0.12 0.09 -0.32 0.19 0.20 0.10 -0.12 -0.03 9 1 -0.38 -0.14 -0.11 -0.26 -0.27 -0.04 -0.31 -0.02 -0.12 10 1 -0.02 0.08 0.18 -0.20 0.40 0.34 -0.12 0.07 0.02 10 11 12 A A A Frequencies -- 1110.1596 1177.5653 1259.9831 Red. masses -- 2.1072 1.0877 1.1087 Frc consts -- 1.5301 0.8886 1.0370 IR Inten -- 23.2563 22.1827 4.8262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.15 -0.01 0.04 0.05 0.01 0.02 0.06 2 6 0.09 -0.01 -0.14 -0.00 -0.04 -0.02 -0.03 0.01 0.03 3 8 -0.04 -0.02 0.04 0.02 0.01 0.02 0.01 -0.02 -0.04 4 1 -0.08 -0.29 0.18 0.12 0.42 -0.27 -0.03 -0.12 0.05 5 1 0.20 -0.14 0.38 -0.18 -0.16 0.06 0.57 0.43 -0.14 6 1 -0.01 0.53 -0.13 -0.29 -0.06 -0.02 -0.44 -0.40 0.03 7 8 0.05 -0.10 -0.07 -0.02 -0.00 -0.01 0.01 -0.01 -0.03 8 1 -0.03 -0.03 0.01 0.31 -0.27 -0.20 -0.04 0.03 0.02 9 1 -0.02 0.39 0.14 -0.21 0.30 0.04 -0.15 0.23 0.06 10 1 -0.26 0.08 -0.19 0.40 -0.26 -0.05 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 1290.4186 1377.9527 1416.6621 Red. masses -- 1.2511 1.1958 1.2327 Frc consts -- 1.2274 1.3378 1.4576 IR Inten -- 46.8709 3.6440 34.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 -0.05 0.09 -0.01 -0.09 0.00 0.01 2 6 -0.01 0.04 -0.08 -0.01 -0.03 -0.03 -0.08 -0.04 -0.02 3 8 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.01 0.02 4 1 0.14 0.50 -0.31 0.01 0.02 -0.02 0.05 0.18 -0.11 5 1 -0.11 -0.02 -0.04 0.26 0.13 -0.02 0.33 0.14 0.11 6 1 -0.37 -0.04 -0.09 -0.14 0.05 -0.04 0.30 0.12 -0.02 7 8 0.02 0.01 -0.00 -0.04 -0.01 0.04 0.04 0.02 -0.02 8 1 -0.24 0.22 0.16 0.33 -0.31 -0.20 -0.32 0.31 0.18 9 1 0.33 -0.07 0.06 0.65 -0.39 -0.00 0.21 -0.05 0.02 10 1 -0.42 0.14 -0.10 0.05 0.12 0.18 0.50 -0.39 -0.04 16 17 18 A A A Frequencies -- 1443.6226 1495.8553 1503.9646 Red. masses -- 1.4826 1.0894 1.0895 Frc consts -- 1.8204 1.4362 1.4519 IR Inten -- 12.5987 3.2825 5.7085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 -0.03 -0.06 -0.05 -0.00 -0.01 -0.01 2 6 0.15 0.03 0.04 -0.01 0.00 -0.00 0.02 -0.06 0.05 3 8 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 -0.09 -0.28 0.19 -0.00 0.00 0.00 0.00 0.01 -0.00 5 1 -0.34 -0.22 -0.06 -0.02 -0.04 0.07 -0.05 0.20 -0.66 6 1 -0.51 -0.27 0.03 0.07 -0.06 -0.00 -0.22 0.67 0.02 7 8 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 8 1 -0.19 0.18 0.11 -0.02 0.01 0.01 -0.04 0.04 0.02 9 1 0.30 -0.10 0.01 0.29 0.64 -0.03 -0.03 0.10 -0.01 10 1 0.27 -0.27 -0.03 0.04 0.19 0.67 0.04 -0.02 0.07 19 20 21 A A A Frequencies -- 2990.9347 2993.9264 3038.9921 Red. masses -- 1.0628 1.0657 1.1044 Frc consts -- 5.6018 5.6282 6.0095 IR Inten -- 40.1684 44.3935 60.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.01 -0.01 -0.06 -0.01 -0.01 -0.01 2 6 0.03 -0.05 0.01 0.02 -0.02 0.03 0.02 -0.04 -0.08 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.35 0.61 0.25 -0.20 0.33 0.14 -0.26 0.42 0.16 6 1 0.01 -0.02 -0.32 0.02 -0.01 -0.47 -0.01 0.01 0.81 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.01 0.00 -0.55 -0.02 -0.00 0.77 -0.00 -0.00 0.21 10 1 -0.08 -0.14 0.07 0.07 0.10 -0.05 0.06 0.11 -0.04 22 23 24 A A A Frequencies -- 3082.7684 3801.2995 3850.9422 Red. masses -- 1.0945 1.0657 1.0669 Frc consts -- 6.1282 9.0727 9.3216 IR Inten -- 29.5903 41.3423 44.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 4 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.84 0.16 0.51 5 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 -0.01 -0.01 0.01 0.54 0.81 -0.19 0.01 0.01 -0.00 9 1 -0.01 -0.01 -0.22 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.49 0.77 -0.31 0.01 0.01 -0.01 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 358.000 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 -- 117.276704 324.755642 392.798301 X 0.999555 0.005560 0.029301 Y -0.005857 0.999932 0.010063 Z -0.029243 -0.010230 0.999520 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73854 0.26670 0.22050 Rotational constants (GHZ): 15.38874 5.55723 4.59457 Zero-point vibrational energy 223602.6 (Joules/Mol) 53.44231 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.12 350.46 465.78 606.50 753.17 (Kelvin) 1252.11 1276.52 1506.24 1540.00 1597.27 1694.25 1812.83 1856.62 1982.57 2038.26 2077.05 2152.20 2163.87 4303.29 4307.59 4372.43 4435.42 5469.22 5540.65 Zero-point correction= 0.085166 (Hartree/Particle) Thermal correction to Energy= 0.092013 Thermal correction to Enthalpy= 0.093146 Thermal correction to Gibbs Free Energy= 0.050942 Sum of electronic and zero-point Energies= -230.255102 Sum of electronic and thermal Energies= -230.248255 Sum of electronic and thermal Enthalpies= -230.247122 Sum of electronic and thermal Free Energies= -230.289326 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.739 19.516 73.977 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 39.204 Rotational 1.067 2.981 24.763 Vibrational 55.605 13.554 10.010 Vibration 1 0.736 1.919 2.883 Vibration 2 0.767 1.836 2.107 Vibration 3 0.809 1.729 1.599 Vibration 4 0.874 1.573 1.161 Vibration 5 0.956 1.392 0.839 Q Log10(Q) Ln(Q) Total Bot 0.305935D-19 -19.514371 -44.933501 Total V=0 0.128867D+14 13.110142 30.187218 Vib (Bot) 0.175022D-31 -31.756907 -73.122980 Vib (Bot) 1 0.151561D+01 0.180588 0.415818 Vib (Bot) 2 0.981844D+00 -0.007957 -0.018322 Vib (Bot) 3 0.716960D+00 -0.144505 -0.332736 Vib (Bot) 4 0.525173D+00 -0.279697 -0.644027 Vib (Bot) 5 0.397793D+00 -0.400343 -0.921823 Vib (V=0) 0.737236D+01 0.867607 1.997738 Vib (V=0) 1 0.209596D+01 0.321382 0.740010 Vib (V=0) 2 0.160183D+01 0.204615 0.471144 Vib (V=0) 3 0.137409D+01 0.138015 0.317791 Vib (V=0) 4 0.122513D+01 0.088181 0.203043 Vib (V=0) 5 0.113894D+01 0.056499 0.130095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303423D+08 7.482048 17.228053 Rotational 0.576086D+05 4.760487 10.961426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002966 0.000001584 0.000008196 2 6 -0.000006274 0.000002515 -0.000013995 3 8 0.000009045 0.000001025 0.000005713 4 1 -0.000000944 0.000001133 0.000000650 5 1 0.000001211 0.000001475 -0.000000639 6 1 -0.000000444 0.000002206 -0.000004046 7 8 0.000001467 -0.000005261 0.000000695 8 1 -0.000007381 0.000002426 -0.000000310 9 1 -0.000000471 -0.000002482 0.000004393 10 1 0.000000824 -0.000004622 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013995 RMS 0.000004482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011868 RMS 0.000003764 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 --- 0.00206 0.00309 0.00761 0.04688 0.04806 Eigenvalues --- 0.05512 0.06367 0.09727 0.10176 0.11888 Eigenvalues --- 0.13268 0.15448 0.16986 0.22380 0.24896 Eigenvalues --- 0.29563 0.31475 0.31841 0.32245 0.33393 Eigenvalues --- 0.37146 0.37902 0.52151 0.53350 Angle between quadratic step and forces= 38.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00001 0.00000 -0.00005 -0.00005 2.86124 R2 2.68362 -0.00000 0.00000 0.00000 0.00000 2.68363 R3 2.07425 -0.00000 0.00000 -0.00001 -0.00001 2.07424 R4 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R5 2.70711 0.00001 0.00000 0.00003 0.00003 2.70715 R6 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 R7 2.06992 -0.00000 0.00000 -0.00001 -0.00001 2.06991 R8 1.81781 0.00000 0.00000 0.00000 0.00000 1.81781 R9 1.82451 -0.00001 0.00000 -0.00001 -0.00001 1.82450 A1 1.95413 0.00000 0.00000 0.00001 0.00001 1.95414 A2 1.90759 -0.00000 0.00000 -0.00001 -0.00001 1.90757 A3 1.91525 0.00000 0.00000 -0.00001 -0.00001 1.91524 A4 1.93290 0.00000 0.00000 0.00002 0.00002 1.93292 A5 1.86391 -0.00000 0.00000 -0.00003 -0.00003 1.86388 A6 1.88858 0.00000 0.00000 0.00003 0.00003 1.88860 A7 1.86510 0.00001 0.00000 0.00003 0.00003 1.86513 A8 1.91800 -0.00000 0.00000 0.00001 0.00001 1.91801 A9 1.91450 -0.00001 0.00000 -0.00003 -0.00003 1.91447 A10 1.93302 -0.00000 0.00000 -0.00002 -0.00002 1.93300 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.90369 0.00000 0.00000 0.00001 0.00001 1.90370 A13 1.91101 -0.00000 0.00000 -0.00002 -0.00002 1.91099 A14 1.86575 -0.00001 0.00000 -0.00003 -0.00003 1.86572 D1 1.08016 0.00000 0.00000 0.00002 0.00002 1.08018 D2 -3.10464 0.00000 0.00000 0.00002 0.00002 -3.10462 D3 -1.01184 0.00000 0.00000 0.00002 0.00002 -1.01182 D4 -1.06810 -0.00000 0.00000 -0.00000 -0.00000 -1.06811 D5 1.03028 0.00000 0.00000 -0.00000 -0.00000 1.03028 D6 3.12308 -0.00000 0.00000 -0.00000 -0.00000 3.12308 D7 -3.13651 -0.00000 0.00000 -0.00002 -0.00002 -3.13653 D8 -1.03812 -0.00000 0.00000 -0.00002 -0.00002 -1.03815 D9 1.05468 -0.00000 0.00000 -0.00002 -0.00002 1.05465 D10 -0.91166 0.00000 0.00000 -0.00004 -0.00004 -0.91170 D11 1.22222 -0.00000 0.00000 -0.00003 -0.00003 1.22218 D12 -3.00841 0.00000 0.00000 -0.00001 -0.00001 -3.00842 D13 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D14 1.30945 -0.00000 0.00000 -0.00001 -0.00001 1.30944 D15 -0.80257 -0.00000 0.00000 -0.00001 -0.00001 -0.80258 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.100174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4325 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9633 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.2967 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7355 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.7471 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.7941 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8624 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8933 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6929 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7537 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5421 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4928 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.8995 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8887 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8827 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9741 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -61.1977 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 59.0309 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 178.9396 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -179.7088 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.4801 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.4285 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2344 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 70.0278 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -172.3693 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2986 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0258 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9837 -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 0.987489D+00 0.250995D+01 0.837228D+01 x -0.254132D+00 -0.645940D+00 -0.215462D+01 y 0.282656D+00 0.718439D+00 0.239646D+01 z 0.911404D+00 0.231656D+01 0.772720D+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 0.361031D+02 0.534993D+01 0.595260D+01 aniso 0.472787D+01 0.700597D+00 0.779520D+00 xx 0.357844D+02 0.530270D+01 0.590004D+01 yx -0.165197D+01 -0.244797D+00 -0.272373D+00 yy 0.345510D+02 0.511993D+01 0.569669D+01 zx 0.105221D+01 0.155922D+00 0.173487D+00 zy 0.780614D+00 0.115675D+00 0.128706D+00 zz 0.379740D+02 0.562716D+01 0.626106D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 0.73635762 -0.81900546 2.64082628 8 3.43993772 -0.94453344 2.69886185 1 3.97304839 -1.86147706 4.17515363 1 0.03475288 0.55412338 4.02665697 1 -0.08583538 -2.67390821 3.05056480 8 0.78992352 -1.76949980 -1.85653763 1 2.56984635 -2.06430662 -1.58488301 1 0.80003434 1.87476266 -0.38433169 1 -2.05365137 0.13445489 -0.14039491 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.987489D+00 0.250995D+01 0.837228D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.987489D+00 0.250995D+01 0.837228D+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 0.361031D+02 0.534993D+01 0.595260D+01 aniso 0.472787D+01 0.700597D+00 0.779520D+00 xx 0.363437D+02 0.538558D+01 0.599226D+01 yx -0.183273D+01 -0.271582D+00 -0.302176D+00 yy 0.342612D+02 0.507698D+01 0.564890D+01 zx 0.101938D+01 0.151057D+00 0.168074D+00 zy 0.212987D+00 0.315614D-01 0.351168D-01 zz 0.377045D+02 0.558723D+01 0.621663D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\03-Apr- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 ethylene glycol (85°C)\\0,1\C,0.,0.,0.\C,0.,0., 1.514127194\O,1.3709496991,0.,1.9296723183\H,1.4237069565,-0.230130651 3,2.8621910602\H,-0.5193795936,0.8913581179,1.8874374937\H,-0.51350246 56,-0.8943542108,1.8832373368\O,0.6205742958,-1.1616793533,-0.53113973 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THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 5 minutes 56.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:23:22 2026.