Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385329/Gau-521947.inp" -scrdir="/scratch/webmo-1704971/385329/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 521948. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H6O2 1,2-ethanediol gAg ------------------------- 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 -60. D2 120.74805 D3 -120.74805 D4 180. D5 60. 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) 60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -59.4503 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 179.4503 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -179.4503 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 59.4503 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 1.796014 -0.787867 1.590728 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 -1.796014 0.787867 -0.075017 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 2.525236 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.880535 0.000000 6 H 2.144189 1.095763 2.091609 2.344558 1.777284 7 O 1.426688 2.366619 3.602120 3.826560 2.600453 8 H 1.962659 2.525236 3.826560 4.261492 2.330714 9 H 1.095763 2.144189 2.600453 2.869278 2.477976 10 H 1.095763 2.144189 2.600453 2.330714 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 2.869278 0.961890 0.000000 9 H 3.049443 2.091609 2.344558 0.000000 10 H 2.477976 2.091609 2.880535 1.777284 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.757855 2 6 0 0.000000 0.000000 0.757855 3 8 0 1.363986 0.000000 1.176164 4 1 0 1.796014 -0.787867 0.832872 5 1 0 -0.528645 0.888642 1.120547 6 1 0 -0.528645 -0.888642 1.120547 7 8 0 -1.363986 0.000000 -1.176164 8 1 0 -1.796014 0.787867 -0.832872 9 1 0 0.528645 0.888642 -1.120547 10 1 0 0.528645 -0.888642 -1.120547 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7470764 4.1388356 3.8334878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0659119464 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.30D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.330819795 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13302 -19.13302 -10.22461 -10.22436 -1.04131 Alpha occ. eigenvalues -- -1.02792 -0.74551 -0.64307 -0.52923 -0.51848 Alpha occ. eigenvalues -- -0.48333 -0.43232 -0.41148 -0.37980 -0.33598 Alpha occ. eigenvalues -- -0.30626 -0.27538 Alpha virt. eigenvalues -- -0.00707 -0.00172 0.02705 0.03565 0.06108 Alpha virt. eigenvalues -- 0.07447 0.08154 0.10558 0.12389 0.14460 Alpha virt. eigenvalues -- 0.14596 0.16473 0.16974 0.18688 0.20779 Alpha virt. eigenvalues -- 0.22182 0.22582 0.22883 0.23233 0.23292 Alpha virt. eigenvalues -- 0.26117 0.27257 0.30491 0.32388 0.32923 Alpha virt. eigenvalues -- 0.38664 0.42692 0.48569 0.48866 0.52811 Alpha virt. eigenvalues -- 0.53199 0.55533 0.58348 0.60547 0.63060 Alpha virt. eigenvalues -- 0.63748 0.65086 0.73302 0.74878 0.78835 Alpha virt. eigenvalues -- 0.85283 0.88619 0.93547 0.99442 1.00888 Alpha virt. eigenvalues -- 1.01917 1.06494 1.07354 1.11075 1.11627 Alpha virt. eigenvalues -- 1.18285 1.18954 1.22107 1.24412 1.30144 Alpha virt. eigenvalues -- 1.35580 1.41747 1.42389 1.44677 1.50084 Alpha virt. eigenvalues -- 1.50955 1.67632 1.70236 1.72411 1.73777 Alpha virt. eigenvalues -- 1.76140 1.78209 1.91256 1.93407 2.00044 Alpha virt. eigenvalues -- 2.04402 2.09556 2.10443 2.14289 2.15576 Alpha virt. eigenvalues -- 2.23467 2.24228 2.30038 2.30999 2.41672 Alpha virt. eigenvalues -- 2.43116 2.47807 2.52536 2.58578 2.63754 Alpha virt. eigenvalues -- 2.69833 2.73574 2.77438 2.80802 2.95820 Alpha virt. eigenvalues -- 2.96718 3.12951 3.29567 3.31357 3.33290 Alpha virt. eigenvalues -- 3.37516 3.45504 3.47870 3.49687 3.50331 Alpha virt. eigenvalues -- 3.54119 3.57468 3.81821 3.93670 4.17678 Alpha virt. eigenvalues -- 4.22096 4.44706 5.02978 5.05015 5.36565 Alpha virt. eigenvalues -- 5.39424 5.75430 5.75684 6.86752 6.87975 Alpha virt. eigenvalues -- 6.96846 6.98502 7.01893 7.02615 7.12938 Alpha virt. eigenvalues -- 7.14553 7.30866 7.32645 23.90264 23.94710 Alpha virt. eigenvalues -- 49.93109 49.93903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007474 0.158420 -0.051384 -0.004979 -0.046810 -0.016430 2 C 0.158420 5.007474 0.184763 -0.007693 0.424161 0.392585 3 O -0.051384 0.184763 8.109795 0.253916 -0.042546 -0.035970 4 H -0.004979 -0.007693 0.253916 0.500134 0.009863 -0.010941 5 H -0.046810 0.424161 -0.042546 0.009863 0.605743 -0.049383 6 H -0.016430 0.392585 -0.035970 -0.010941 -0.049383 0.605883 7 O 0.184763 -0.051384 0.012048 -0.000014 -0.005077 0.005521 8 H -0.007693 -0.004979 -0.000014 0.000017 0.007291 -0.002858 9 H 0.392585 -0.016430 0.005521 -0.002858 -0.011571 0.007081 10 H 0.424161 -0.046810 -0.005077 0.007291 0.008517 -0.011571 7 8 9 10 1 C 0.184763 -0.007693 0.392585 0.424161 2 C -0.051384 -0.004979 -0.016430 -0.046810 3 O 0.012048 -0.000014 0.005521 -0.005077 4 H -0.000014 0.000017 -0.002858 0.007291 5 H -0.005077 0.007291 -0.011571 0.008517 6 H 0.005521 -0.002858 0.007081 -0.011571 7 O 8.109795 0.253916 -0.035970 -0.042546 8 H 0.253916 0.500134 -0.010941 0.009863 9 H -0.035970 -0.010941 0.605883 -0.049383 10 H -0.042546 0.009863 -0.049383 0.605743 Mulliken charges: 1 1 C -0.040107 2 C -0.040107 3 O -0.431052 4 H 0.255265 5 H 0.099813 6 H 0.116081 7 O -0.431052 8 H 0.255265 9 H 0.116081 10 H 0.099813 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175787 2 C 0.175787 3 O -0.175787 7 O -0.175787 Electronic spatial extent (au): = 334.4328 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= -26.0238 YY= -22.5771 ZZ= -30.5474 XY= -5.7317 XZ= -4.6524 YZ= -1.8365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3589 YY= 3.8057 ZZ= -4.1647 XY= -5.7317 XZ= -4.6524 YZ= -1.8365 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= -165.4097 YYYY= -39.2954 ZZZZ= -203.5757 XXXY= -17.6629 XXXZ= -57.0978 YYYX= -0.4208 YYYZ= 0.6483 ZZZX= -70.8913 ZZZY= 2.4393 XXYY= -29.7627 XXZZ= -72.3464 YYZZ= -35.1399 XXYZ= -8.0156 YYXZ= -16.4368 ZZXY= -1.9112 N-N= 1.310659119464D+02 E-N=-8.029960734672D+02 KE= 2.295157154302D+02 Symmetry AG KE= 1.164178451132D+02 Symmetry AU KE= 1.130978703170D+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 -0.014718911 0.011333135 0.010282575 2 6 0.014718911 -0.011333135 -0.010282575 3 8 -0.001099737 0.009537076 0.014819879 4 1 -0.001334618 -0.001415262 0.000324667 5 1 0.008864744 -0.000332794 0.004796965 6 1 -0.001052181 0.001476980 0.001434441 7 8 0.001099737 -0.009537076 -0.014819879 8 1 0.001334618 0.001415262 -0.000324667 9 1 0.001052181 -0.001476980 -0.001434441 10 1 -0.008864744 0.000332794 -0.004796965 ------------------------------------------------------------------- Cartesian Forces: Max 0.014819879 RMS 0.007631307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025290569 RMS 0.007830190 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00558 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=-1.24737983D-02 EMin= 5.58127518D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08892320 RMS(Int)= 0.00282697 Iteration 2 RMS(Cart)= 0.00268332 RMS(Int)= 0.00169516 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00169516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169516 ClnCor: largest displacement from symmetrization is 1.22D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.01109 0.00000 0.03463 0.03463 2.89891 R2 2.69605 0.00211 0.00000 0.00495 0.00495 2.70100 R3 2.07069 -0.00022 0.00000 -0.00061 -0.00061 2.07008 R4 2.07069 -0.00296 0.00000 -0.00836 -0.00836 2.06233 R5 2.69605 0.00211 0.00000 0.00495 0.00495 2.70100 R6 2.07069 -0.00296 0.00000 -0.00836 -0.00836 2.06233 R7 2.07069 -0.00022 0.00000 -0.00061 -0.00061 2.07008 R8 1.81771 0.00044 0.00000 0.00079 0.00079 1.81850 R9 1.81771 0.00044 0.00000 0.00079 0.00079 1.81850 A1 1.86837 0.02529 0.00000 0.11399 0.11278 1.98115 A2 1.90815 -0.00432 0.00000 0.00839 0.00635 1.91450 A3 1.90815 -0.00068 0.00000 0.00571 0.00814 1.91629 A4 1.94356 -0.00582 0.00000 -0.00158 -0.00565 1.93792 A5 1.94356 -0.01583 0.00000 -0.11179 -0.11207 1.83150 A6 1.89165 0.00157 0.00000 -0.01216 -0.01342 1.87823 A7 1.86837 0.02529 0.00000 0.11399 0.11278 1.98115 A8 1.90815 -0.00068 0.00000 0.00571 0.00814 1.91629 A9 1.90815 -0.00432 0.00000 0.00839 0.00635 1.91450 A10 1.94356 -0.01583 0.00000 -0.11179 -0.11207 1.83150 A11 1.94356 -0.00582 0.00000 -0.00158 -0.00565 1.93792 A12 1.89165 0.00157 0.00000 -0.01216 -0.01342 1.87823 A13 1.90156 -0.00255 0.00000 -0.01476 -0.01476 1.88680 A14 1.90156 -0.00255 0.00000 -0.01476 -0.01476 1.88680 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03414 -0.00447 0.00000 -0.06373 -0.06391 -1.09805 D3 1.03414 -0.00550 0.00000 -0.07016 -0.07162 0.96252 D4 -1.03414 0.00550 0.00000 0.07016 0.07162 -0.96252 D5 1.07331 0.00104 0.00000 0.00643 0.00771 1.08102 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 1.03414 0.00447 0.00000 0.06373 0.06391 1.09805 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.07331 -0.00104 0.00000 -0.00643 -0.00771 -1.08102 D10 1.04720 0.00119 0.00000 0.05128 0.05380 1.10100 D11 -1.03760 -0.00596 0.00000 -0.02895 -0.02781 -1.06542 D12 3.13200 0.00703 0.00000 0.06510 0.06144 -3.08975 D13 -1.04720 -0.00119 0.00000 -0.05128 -0.05380 -1.10100 D14 -3.13200 -0.00703 0.00000 -0.06510 -0.06144 3.08975 D15 1.03760 0.00596 0.00000 0.02895 0.02781 1.06542 Item Value Threshold Converged? Maximum Force 0.025291 0.000450 NO RMS Force 0.007830 0.000300 NO Maximum Displacement 0.209526 0.001800 NO RMS Displacement 0.088504 0.001200 NO Predicted change in Energy=-6.794893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047079 0.021868 -0.007405 2 6 0 0.047079 -0.021868 1.523116 3 8 0 1.389599 0.005569 2.012813 4 1 0 1.837704 -0.787139 1.701604 5 1 0 -0.425514 0.865352 1.947991 6 1 0 -0.491541 -0.897607 1.901215 7 8 0 -1.389599 -0.005569 -0.497102 8 1 0 -1.837704 0.787139 -0.185894 9 1 0 0.491541 0.897607 -0.385504 10 1 0 0.425514 -0.865352 -0.432281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534038 0.000000 3 O 2.479030 1.429306 0.000000 4 H 2.669759 1.955462 0.962307 0.000000 5 H 2.162927 1.091340 2.009493 2.813110 0.000000 6 H 2.164674 1.095441 2.089706 2.340391 1.764815 7 O 1.429306 2.479030 3.744829 3.982543 2.768835 8 H 1.955462 2.669759 3.982543 4.421495 2.560051 9 H 1.095441 2.164674 2.711857 3.001091 2.507436 10 H 1.091340 2.162927 2.768835 2.560051 3.063540 6 7 8 9 10 6 H 0.000000 7 O 2.711857 0.000000 8 H 3.001091 0.962307 0.000000 9 H 3.068930 2.089706 2.340391 0.000000 10 H 2.507436 2.009493 2.813110 1.764815 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047079 0.021868 -0.765260 2 6 0 0.047079 -0.021868 0.765260 3 8 0 1.389599 0.005569 1.254958 4 1 0 1.837704 -0.787139 0.943749 5 1 0 -0.425514 0.865352 1.190136 6 1 0 -0.491541 -0.897607 1.143360 7 8 0 -1.389599 -0.005569 -1.254958 8 1 0 -1.837704 0.787139 -0.943749 9 1 0 0.491541 0.897607 -1.143360 10 1 0 0.425514 -0.865352 -1.190136 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8649503 3.8012303 3.5759402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0585680644 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.35D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.003891 0.005041 -0.004005 Ang= -0.86 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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 symmetry-blocked form, NReq=81780435. 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) = -230.335656818 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0038 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 0.002453469 -0.000646463 -0.000535192 2 6 -0.002453469 0.000646463 0.000535192 3 8 -0.003532082 0.000367861 -0.005283392 4 1 0.001776615 -0.001303046 0.000497459 5 1 -0.001075518 0.000755784 0.000276479 6 1 -0.000365814 -0.000418852 -0.000380363 7 8 0.003532082 -0.000367861 0.005283392 8 1 -0.001776615 0.001303046 -0.000497459 9 1 0.000365814 0.000418852 0.000380363 10 1 0.001075518 -0.000755784 -0.000276479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283392 RMS 0.001908037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006039363 RMS 0.002117267 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.84D-03 DEPred=-6.79D-03 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8207D-01 Trust test= 7.12D-01 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01339 0.01339 0.04783 0.05120 Eigenvalues --- 0.05911 0.05917 0.11792 0.11806 0.13900 Eigenvalues --- 0.14048 0.16000 0.16096 0.22056 0.25743 Eigenvalues --- 0.31912 0.34153 0.34155 0.34155 0.34352 Eigenvalues --- 0.41469 0.42060 0.55069 0.55125 RFO step: Lambda=-1.94851073D-04 EMin= 5.58127518D-03 Quartic linear search produced a step of -0.17079. Iteration 1 RMS(Cart)= 0.01266928 RMS(Int)= 0.00028868 Iteration 2 RMS(Cart)= 0.00011254 RMS(Int)= 0.00026487 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026487 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89891 -0.00469 -0.00592 -0.00643 -0.01235 2.88656 R2 2.70100 -0.00331 -0.00084 -0.00572 -0.00657 2.69443 R3 2.07008 0.00038 0.00010 0.00082 0.00093 2.07101 R4 2.06233 0.00119 0.00143 0.00139 0.00281 2.06515 R5 2.70100 -0.00331 -0.00084 -0.00572 -0.00657 2.69443 R6 2.06233 0.00119 0.00143 0.00139 0.00281 2.06515 R7 2.07008 0.00038 0.00010 0.00082 0.00093 2.07101 R8 1.81850 0.00174 -0.00013 0.00276 0.00262 1.82112 R9 1.81850 0.00174 -0.00013 0.00276 0.00262 1.82112 A1 1.98115 -0.00604 -0.01926 -0.00384 -0.02292 1.95823 A2 1.91450 0.00114 -0.00108 0.00316 0.00241 1.91691 A3 1.91629 0.00100 -0.00139 0.00355 0.00176 1.91805 A4 1.93792 0.00230 0.00096 0.00679 0.00839 1.94631 A5 1.83150 0.00235 0.01914 -0.01026 0.00888 1.84037 A6 1.87823 -0.00048 0.00229 0.00028 0.00274 1.88098 A7 1.98115 -0.00604 -0.01926 -0.00384 -0.02292 1.95823 A8 1.91629 0.00100 -0.00139 0.00355 0.00176 1.91805 A9 1.91450 0.00114 -0.00108 0.00316 0.00241 1.91691 A10 1.83150 0.00235 0.01914 -0.01026 0.00888 1.84037 A11 1.93792 0.00230 0.00096 0.00679 0.00839 1.94631 A12 1.87823 -0.00048 0.00229 0.00028 0.00274 1.88098 A13 1.88680 0.00244 0.00252 0.00997 0.01249 1.89929 A14 1.88680 0.00244 0.00252 0.00997 0.01249 1.89929 D1 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 -1.09805 -0.00016 0.01091 -0.01293 -0.00196 -1.10001 D3 0.96252 0.00054 0.01223 -0.00857 0.00390 0.96643 D4 -0.96252 -0.00054 -0.01223 0.00857 -0.00390 -0.96643 D5 1.08102 -0.00070 -0.00132 -0.00436 -0.00586 1.07516 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.09805 0.00016 -0.01091 0.01293 0.00196 1.10001 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.08102 0.00070 0.00132 0.00436 0.00586 -1.07516 D10 1.10100 0.00009 -0.00919 0.02769 0.01808 1.11908 D11 -1.06542 0.00134 0.00475 0.02107 0.02568 -1.03973 D12 -3.08975 -0.00052 -0.01049 0.02317 0.01322 -3.07652 D13 -1.10100 -0.00009 0.00919 -0.02769 -0.01808 -1.11908 D14 3.08975 0.00052 0.01049 -0.02317 -0.01322 3.07652 D15 1.06542 -0.00134 -0.00475 -0.02107 -0.02568 1.03973 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.039880 0.001800 NO RMS Displacement 0.012729 0.001200 NO Predicted change in Energy=-3.005340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039126 0.021015 -0.004604 2 6 0 0.039126 -0.021015 1.520315 3 8 0 1.384451 0.008641 1.991709 4 1 0 1.835539 -0.789581 1.694944 5 1 0 -0.436610 0.867988 1.941771 6 1 0 -0.499218 -0.898498 1.896177 7 8 0 -1.384451 -0.008641 -0.475999 8 1 0 -1.835539 0.789581 -0.179234 9 1 0 0.499218 0.898498 -0.380466 10 1 0 0.436610 -0.867988 -0.426060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527503 0.000000 3 O 2.451936 1.425830 0.000000 4 H 2.657047 1.961706 0.963695 0.000000 5 H 2.159568 1.092829 2.014257 2.823317 0.000000 6 H 2.161054 1.095930 2.092901 2.345943 1.768183 7 O 1.425830 2.451936 3.709003 3.961212 2.740892 8 H 1.961706 2.657047 3.961212 4.413968 2.542009 9 H 1.095930 2.161054 2.683785 2.990434 2.503895 10 H 1.092829 2.159568 2.740892 2.542009 3.063127 6 7 8 9 10 6 H 0.000000 7 O 2.683785 0.000000 8 H 2.990434 0.963695 0.000000 9 H 3.067438 2.092901 2.345943 0.000000 10 H 2.503895 2.014257 2.823317 1.768183 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039126 0.021015 -0.762459 2 6 0 0.039126 -0.021015 0.762459 3 8 0 1.384451 0.008641 1.233854 4 1 0 1.835539 -0.789581 0.937089 5 1 0 -0.436610 0.867988 1.183915 6 1 0 -0.499218 -0.898498 1.138321 7 8 0 -1.384451 -0.008641 -1.233854 8 1 0 -1.835539 0.789581 -0.937089 9 1 0 0.499218 0.898498 -1.138321 10 1 0 0.436610 -0.867988 -1.183915 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4610160 3.8739836 3.6357623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5601067992 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.32D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000725 -0.001705 -0.000130 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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 symmetry-blocked form, NReq=81780435. 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) = -230.336001664 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0037 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 -0.000632999 -0.000121408 0.000339356 2 6 0.000632999 0.000121408 -0.000339356 3 8 -0.000546746 0.000157932 -0.001006627 4 1 -0.000071963 -0.000172031 0.000511580 5 1 -0.000151436 -0.000015838 0.000291482 6 1 -0.000038505 -0.000051339 -0.000224249 7 8 0.000546746 -0.000157932 0.001006627 8 1 0.000071963 0.000172031 -0.000511580 9 1 0.000038505 0.000051339 0.000224249 10 1 0.000151436 0.000015838 -0.000291482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006627 RMS 0.000393853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775867 RMS 0.000265545 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.45D-04 DEPred=-3.01D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 8.4853D-01 1.9886D-01 Trust test= 1.15D+00 RLast= 6.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01186 0.01339 0.04919 0.05276 Eigenvalues --- 0.05932 0.05976 0.11606 0.11641 0.13756 Eigenvalues --- 0.13954 0.16000 0.16022 0.22040 0.26172 Eigenvalues --- 0.30864 0.34143 0.34155 0.34155 0.34233 Eigenvalues --- 0.40646 0.41469 0.55069 0.55433 RFO step: Lambda=-4.79013037D-05 EMin= 5.58127518D-03 Quartic linear search produced a step of 0.13010. Iteration 1 RMS(Cart)= 0.00711441 RMS(Int)= 0.00010661 Iteration 2 RMS(Cart)= 0.00009116 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000394 ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88656 -0.00078 -0.00161 -0.00192 -0.00353 2.88304 R2 2.69443 -0.00075 -0.00085 -0.00163 -0.00248 2.69195 R3 2.07101 -0.00002 0.00012 -0.00012 0.00000 2.07101 R4 2.06515 0.00017 0.00037 0.00033 0.00070 2.06584 R5 2.69443 -0.00075 -0.00085 -0.00163 -0.00248 2.69195 R6 2.06515 0.00017 0.00037 0.00033 0.00070 2.06584 R7 2.07101 -0.00002 0.00012 -0.00012 0.00000 2.07101 R8 1.82112 -0.00005 0.00034 -0.00027 0.00007 1.82119 R9 1.82112 -0.00005 0.00034 -0.00027 0.00007 1.82119 A1 1.95823 -0.00019 -0.00298 0.00114 -0.00185 1.95638 A2 1.91691 -0.00010 0.00031 -0.00149 -0.00117 1.91574 A3 1.91805 0.00018 0.00023 0.00139 0.00163 1.91968 A4 1.94631 0.00016 0.00109 0.00030 0.00138 1.94769 A5 1.84037 0.00002 0.00115 -0.00049 0.00066 1.84103 A6 1.88098 -0.00006 0.00036 -0.00083 -0.00048 1.88050 A7 1.95823 -0.00019 -0.00298 0.00114 -0.00185 1.95638 A8 1.91805 0.00018 0.00023 0.00139 0.00163 1.91968 A9 1.91691 -0.00010 0.00031 -0.00149 -0.00117 1.91574 A10 1.84037 0.00002 0.00115 -0.00049 0.00066 1.84103 A11 1.94631 0.00016 0.00109 0.00030 0.00138 1.94769 A12 1.88098 -0.00006 0.00036 -0.00083 -0.00048 1.88050 A13 1.89929 0.00022 0.00162 0.00068 0.00231 1.90159 A14 1.89929 0.00022 0.00162 0.00068 0.00231 1.90159 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.10001 0.00003 -0.00026 0.00098 0.00073 -1.09928 D3 0.96643 0.00000 0.00051 -0.00009 0.00041 0.96684 D4 -0.96643 -0.00000 -0.00051 0.00009 -0.00041 -0.96684 D5 1.07516 0.00002 -0.00076 0.00108 0.00032 1.07547 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.10001 -0.00003 0.00026 -0.00098 -0.00073 1.09928 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.07516 -0.00002 0.00076 -0.00108 -0.00032 -1.07547 D10 1.11908 0.00021 0.00235 0.02299 0.02534 1.14442 D11 -1.03973 0.00036 0.00334 0.02387 0.02722 -1.01251 D12 -3.07652 0.00034 0.00172 0.02499 0.02671 -3.04982 D13 -1.11908 -0.00021 -0.00235 -0.02299 -0.02534 -1.14442 D14 3.07652 -0.00034 -0.00172 -0.02499 -0.02671 3.04982 D15 1.03973 -0.00036 -0.00334 -0.02387 -0.02722 1.01251 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.020854 0.001800 NO RMS Displacement 0.007118 0.001200 NO Predicted change in Energy=-2.985576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041031 0.021081 -0.003567 2 6 0 0.041031 -0.021081 1.519278 3 8 0 1.387066 0.011954 1.984407 4 1 0 1.834352 -0.795014 1.705980 5 1 0 -0.436342 0.865964 1.943953 6 1 0 -0.494084 -0.900587 1.895024 7 8 0 -1.387066 -0.011954 -0.468697 8 1 0 -1.834352 0.795014 -0.190269 9 1 0 0.494084 0.900587 -0.379313 10 1 0 0.436342 -0.865964 -0.428242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525637 0.000000 3 O 2.447772 1.424517 0.000000 4 H 2.665637 1.962099 0.963734 0.000000 5 H 2.159383 1.093198 2.013899 2.823390 0.000000 6 H 2.158559 1.095931 2.092713 2.338481 1.768172 7 O 1.424517 2.447772 3.703256 3.964837 2.737790 8 H 1.962099 2.665637 3.964837 4.425306 2.552326 9 H 1.095931 2.158559 2.678481 3.003303 2.502889 10 H 1.093198 2.159383 2.737790 2.552326 3.064060 6 7 8 9 10 6 H 0.000000 7 O 2.678481 0.000000 8 H 3.003303 0.963734 0.000000 9 H 3.064851 2.092713 2.338481 0.000000 10 H 2.502889 2.013899 2.823390 1.768172 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041031 0.021081 -0.761422 2 6 0 0.041031 -0.021081 0.761422 3 8 0 1.387066 0.011954 1.226552 4 1 0 1.834352 -0.795014 0.948125 5 1 0 -0.436342 0.865964 1.186097 6 1 0 -0.494084 -0.900587 1.137168 7 8 0 -1.387066 -0.011954 -1.226552 8 1 0 -1.834352 0.795014 -0.948125 9 1 0 0.494084 0.900587 -1.137168 10 1 0 0.436342 -0.865964 -1.186097 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4778347 3.8825838 3.6452083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6577093312 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.29D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000503 -0.001324 -0.000366 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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 symmetry-blocked form, NReq=81780435. 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) = -230.336047778 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 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 -0.000298391 0.000090831 -0.000166956 2 6 0.000298391 -0.000090831 0.000166956 3 8 0.000348975 0.000095087 -0.000299144 4 1 -0.000235270 -0.000034598 0.000388135 5 1 -0.000079945 -0.000162750 0.000076590 6 1 -0.000035293 -0.000020164 -0.000053203 7 8 -0.000348975 -0.000095087 0.000299144 8 1 0.000235270 0.000034598 -0.000388135 9 1 0.000035293 0.000020164 0.000053203 10 1 0.000079945 0.000162750 -0.000076590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388135 RMS 0.000199315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300748 RMS 0.000140299 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.61D-05 DEPred=-2.99D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 8.4853D-01 1.9559D-01 Trust test= 1.54D+00 RLast= 6.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00381 0.00558 0.01339 0.04931 0.05438 Eigenvalues --- 0.05931 0.06010 0.11628 0.11643 0.13947 Eigenvalues --- 0.14072 0.16000 0.16318 0.22036 0.25807 Eigenvalues --- 0.33387 0.34155 0.34155 0.34186 0.35311 Eigenvalues --- 0.41469 0.48836 0.55069 0.57557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.13239501D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01715296 RMS(Int)= 0.00054018 Iteration 2 RMS(Cart)= 0.00045801 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 4.88D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88304 0.00030 -0.00705 0.00503 -0.00202 2.88101 R2 2.69195 0.00014 -0.00496 0.00294 -0.00202 2.68992 R3 2.07101 0.00002 0.00000 0.00026 0.00026 2.07127 R4 2.06584 -0.00007 0.00139 -0.00095 0.00044 2.06629 R5 2.69195 0.00014 -0.00496 0.00294 -0.00202 2.68992 R6 2.06584 -0.00007 0.00139 -0.00095 0.00044 2.06629 R7 2.07101 0.00002 0.00000 0.00026 0.00026 2.07127 R8 1.82119 -0.00019 0.00015 -0.00041 -0.00027 1.82093 R9 1.82119 -0.00019 0.00015 -0.00041 -0.00027 1.82093 A1 1.95638 0.00024 -0.00370 0.00245 -0.00125 1.95514 A2 1.91574 -0.00004 -0.00235 0.00159 -0.00076 1.91498 A3 1.91968 -0.00007 0.00325 -0.00257 0.00069 1.92037 A4 1.94769 -0.00007 0.00276 -0.00070 0.00206 1.94975 A5 1.84103 -0.00004 0.00132 0.00029 0.00161 1.84264 A6 1.88050 -0.00004 -0.00096 -0.00137 -0.00233 1.87817 A7 1.95638 0.00024 -0.00370 0.00245 -0.00125 1.95514 A8 1.91968 -0.00007 0.00325 -0.00257 0.00069 1.92037 A9 1.91574 -0.00004 -0.00235 0.00159 -0.00076 1.91498 A10 1.84103 -0.00004 0.00132 0.00029 0.00161 1.84264 A11 1.94769 -0.00007 0.00276 -0.00070 0.00206 1.94975 A12 1.88050 -0.00004 -0.00096 -0.00137 -0.00233 1.87817 A13 1.90159 -0.00006 0.00461 -0.00191 0.00270 1.90430 A14 1.90159 -0.00006 0.00461 -0.00191 0.00270 1.90430 D1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.09928 0.00005 0.00145 0.00022 0.00167 -1.09761 D3 0.96684 -0.00005 0.00082 -0.00203 -0.00122 0.96562 D4 -0.96684 0.00005 -0.00082 0.00203 0.00122 -0.96562 D5 1.07547 0.00011 0.00063 0.00226 0.00289 1.07836 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.09928 -0.00005 -0.00145 -0.00022 -0.00167 1.09761 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.07547 -0.00011 -0.00063 -0.00226 -0.00289 -1.07836 D10 1.14442 0.00025 0.05068 0.00834 0.05902 1.20345 D11 -1.01251 0.00017 0.05444 0.00496 0.05940 -0.95311 D12 -3.04982 0.00028 0.05341 0.00676 0.06017 -2.98964 D13 -1.14442 -0.00025 -0.05068 -0.00834 -0.05902 -1.20345 D14 3.04982 -0.00028 -0.05341 -0.00676 -0.06017 2.98964 D15 1.01251 -0.00017 -0.05444 -0.00496 -0.05940 0.95311 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.053993 0.001800 NO RMS Displacement 0.017172 0.001200 NO Predicted change in Energy=-4.151509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046958 0.022470 -0.002649 2 6 0 0.046958 -0.022470 1.518359 3 8 0 1.395829 0.018109 1.971240 4 1 0 1.833003 -0.807343 1.734552 5 1 0 -0.434165 0.859704 1.949501 6 1 0 -0.481028 -0.905820 1.895571 7 8 0 -1.395829 -0.018109 -0.455529 8 1 0 -1.833003 0.807343 -0.218841 9 1 0 0.481028 0.905820 -0.379861 10 1 0 0.434165 -0.859704 -0.433790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524567 0.000000 3 O 2.444972 1.423447 0.000000 4 H 2.690857 1.962836 0.963594 0.000000 5 H 2.159115 1.093432 2.014357 2.822287 0.000000 6 H 2.157169 1.096068 2.093314 2.321716 1.766970 7 O 1.423447 2.444972 3.699172 3.980541 2.734872 8 H 1.962836 2.690857 3.980541 4.456743 2.580930 9 H 1.096068 2.157169 2.674428 3.038669 2.503124 10 H 1.093432 2.159115 2.734872 2.580930 3.064382 6 7 8 9 10 6 H 0.000000 7 O 2.674428 0.000000 8 H 3.038669 0.963594 0.000000 9 H 3.063525 2.093314 2.321716 0.000000 10 H 2.503124 2.014357 2.822287 1.766970 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046958 0.022470 -0.760504 2 6 0 0.046958 -0.022470 0.760504 3 8 0 1.395829 0.018109 1.213384 4 1 0 1.833003 -0.807343 0.976697 5 1 0 -0.434165 0.859704 1.191645 6 1 0 -0.481028 -0.905820 1.137716 7 8 0 -1.395829 -0.018109 -1.213384 8 1 0 -1.833003 0.807343 -0.976697 9 1 0 0.481028 0.905820 -1.137716 10 1 0 0.434165 -0.859704 -1.191645 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5321890 3.8833764 3.6501929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6970182931 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.23D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000819 -0.002961 -0.000729 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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 symmetry-blocked form, NReq=81780435. 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) = -230.336098772 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0037 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 0.000457737 0.000095951 -0.000612631 2 6 -0.000457737 -0.000095951 0.000612631 3 8 0.001016127 -0.000005098 0.000358786 4 1 -0.000328466 0.000089268 0.000095409 5 1 0.000038170 -0.000183231 -0.000101666 6 1 0.000127464 0.000044484 -0.000013112 7 8 -0.001016127 0.000005098 -0.000358786 8 1 0.000328466 -0.000089268 -0.000095409 9 1 -0.000127464 -0.000044484 0.000013112 10 1 -0.000038170 0.000183231 0.000101666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016127 RMS 0.000360004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978555 RMS 0.000289862 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.10D-05 DEPred=-4.15D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3833D-01 Trust test= 1.23D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00277 0.00558 0.01339 0.04934 0.05545 Eigenvalues --- 0.05935 0.06045 0.11617 0.11812 0.13943 Eigenvalues --- 0.14517 0.16000 0.16785 0.22030 0.24816 Eigenvalues --- 0.32948 0.34155 0.34155 0.34225 0.34720 Eigenvalues --- 0.41469 0.49535 0.55069 0.57116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.73499383D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57117 -0.88873 0.31756 Iteration 1 RMS(Cart)= 0.00815800 RMS(Int)= 0.00009993 Iteration 2 RMS(Cart)= 0.00008416 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 2.60D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88101 0.00098 -0.00003 0.00231 0.00228 2.88330 R2 2.68992 0.00080 -0.00037 0.00150 0.00114 2.69106 R3 2.07127 -0.00010 0.00015 -0.00046 -0.00031 2.07096 R4 2.06629 -0.00020 0.00003 -0.00042 -0.00039 2.06590 R5 2.68992 0.00080 -0.00037 0.00150 0.00114 2.69106 R6 2.06629 -0.00020 0.00003 -0.00042 -0.00039 2.06590 R7 2.07127 -0.00010 0.00015 -0.00046 -0.00031 2.07096 R8 1.82093 -0.00025 -0.00017 -0.00025 -0.00042 1.82051 R9 1.82093 -0.00025 -0.00017 -0.00025 -0.00042 1.82051 A1 1.95514 0.00035 -0.00013 0.00068 0.00056 1.95569 A2 1.91498 -0.00001 -0.00006 -0.00017 -0.00023 1.91475 A3 1.92037 -0.00015 -0.00012 0.00013 0.00001 1.92037 A4 1.94975 -0.00020 0.00074 -0.00123 -0.00049 1.94927 A5 1.84264 -0.00004 0.00071 -0.00003 0.00068 1.84332 A6 1.87817 0.00004 -0.00118 0.00065 -0.00053 1.87765 A7 1.95514 0.00035 -0.00013 0.00068 0.00056 1.95569 A8 1.92037 -0.00015 -0.00012 0.00013 0.00001 1.92037 A9 1.91498 -0.00001 -0.00006 -0.00017 -0.00023 1.91475 A10 1.84264 -0.00004 0.00071 -0.00003 0.00068 1.84332 A11 1.94975 -0.00020 0.00074 -0.00123 -0.00049 1.94927 A12 1.87817 0.00004 -0.00118 0.00065 -0.00053 1.87765 A13 1.90430 -0.00038 0.00081 -0.00214 -0.00133 1.90297 A14 1.90430 -0.00038 0.00081 -0.00214 -0.00133 1.90297 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.09761 0.00007 0.00073 0.00046 0.00119 -1.09642 D3 0.96562 0.00002 -0.00082 0.00123 0.00041 0.96603 D4 -0.96562 -0.00002 0.00082 -0.00123 -0.00041 -0.96603 D5 1.07836 0.00005 0.00155 -0.00077 0.00078 1.07914 D6 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D7 1.09761 -0.00007 -0.00073 -0.00046 -0.00119 1.09642 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.07836 -0.00005 -0.00155 0.00077 -0.00078 -1.07914 D10 1.20345 0.00012 0.02566 -0.00028 0.02538 1.22883 D11 -0.95311 0.00002 0.02528 0.00036 0.02564 -0.92747 D12 -2.98964 0.00010 0.02589 0.00024 0.02613 -2.96352 D13 -1.20345 -0.00012 -0.02566 0.00028 -0.02538 -1.22883 D14 2.98964 -0.00010 -0.02589 -0.00024 -0.02613 2.96352 D15 0.95311 -0.00002 -0.02528 -0.00036 -0.02564 0.92747 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.025618 0.001800 NO RMS Displacement 0.008164 0.001200 NO Predicted change in Energy=-8.632691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050052 0.023109 -0.003037 2 6 0 0.050052 -0.023109 1.518748 3 8 0 1.400910 0.020494 1.967292 4 1 0 1.831758 -0.812820 1.748108 5 1 0 -0.432610 0.856625 1.952629 6 1 0 -0.473791 -0.908345 1.896837 7 8 0 -1.400910 -0.020494 -0.451582 8 1 0 -1.831758 0.812820 -0.232398 9 1 0 0.473791 0.908345 -0.381126 10 1 0 0.432610 -0.856625 -0.436918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525774 0.000000 3 O 2.446936 1.424048 0.000000 4 H 2.703053 1.962327 0.963371 0.000000 5 H 2.160030 1.093227 2.015223 2.820680 0.000000 6 H 2.157935 1.095903 2.093373 2.312315 1.766331 7 O 1.424048 2.446936 3.701734 3.989556 2.736270 8 H 1.962327 2.703053 3.989556 4.470621 2.594971 9 H 1.095903 2.157935 2.676359 3.056161 2.504126 10 H 1.093227 2.160030 2.736270 2.594971 3.064925 6 7 8 9 10 6 H 0.000000 7 O 2.676359 0.000000 8 H 3.056161 0.963371 0.000000 9 H 3.063884 2.093373 2.312315 0.000000 10 H 2.504126 2.015223 2.820680 1.766331 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050052 0.023109 -0.760893 2 6 0 0.050052 -0.023109 0.760893 3 8 0 1.400910 0.020494 1.209437 4 1 0 1.831758 -0.812820 0.990253 5 1 0 -0.432610 0.856625 1.194774 6 1 0 -0.473791 -0.908345 1.138981 7 8 0 -1.400910 -0.020494 -1.209437 8 1 0 -1.831758 0.812820 -0.990253 9 1 0 0.473791 0.908345 -1.138981 10 1 0 0.432610 -0.856625 -1.194774 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5564784 3.8750068 3.6446434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6278385469 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.21D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000316 -0.001223 -0.000275 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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 symmetry-blocked form, NReq=81780435. 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) = -230.336110290 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0037 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 0.000531371 0.000035951 -0.000326960 2 6 -0.000531371 -0.000035951 0.000326960 3 8 0.000565382 -0.000024699 0.000147502 4 1 -0.000111767 0.000034840 0.000003961 5 1 0.000017760 -0.000068194 -0.000115806 6 1 0.000087599 0.000015221 -0.000021796 7 8 -0.000565382 0.000024699 -0.000147502 8 1 0.000111767 -0.000034840 -0.000003961 9 1 -0.000087599 -0.000015221 0.000021796 10 1 -0.000017760 0.000068194 0.000115806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565382 RMS 0.000227017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478449 RMS 0.000136504 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.15D-05 DEPred=-8.63D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 8.4853D-01 1.8946D-01 Trust test= 1.33D+00 RLast= 6.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00558 0.01339 0.04931 0.05613 Eigenvalues --- 0.05935 0.06058 0.11620 0.11966 0.13945 Eigenvalues --- 0.14456 0.16000 0.16160 0.22029 0.26297 Eigenvalues --- 0.31758 0.34105 0.34155 0.34155 0.34288 Eigenvalues --- 0.41469 0.42666 0.55069 0.55534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.77884856D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52987 -0.70978 0.32297 -0.14307 Iteration 1 RMS(Cart)= 0.00215474 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.36D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88330 0.00034 0.00107 0.00009 0.00116 2.88446 R2 2.69106 0.00048 0.00061 0.00071 0.00132 2.69238 R3 2.07096 -0.00006 -0.00021 -0.00005 -0.00027 2.07069 R4 2.06590 -0.00011 -0.00018 -0.00019 -0.00037 2.06553 R5 2.69106 0.00048 0.00061 0.00071 0.00132 2.69238 R6 2.06590 -0.00011 -0.00018 -0.00019 -0.00037 2.06553 R7 2.07096 -0.00006 -0.00021 -0.00005 -0.00027 2.07069 R8 1.82051 -0.00008 -0.00017 -0.00001 -0.00018 1.82033 R9 1.82051 -0.00008 -0.00017 -0.00001 -0.00018 1.82033 A1 1.95569 -0.00001 0.00025 -0.00061 -0.00036 1.95533 A2 1.91475 0.00003 -0.00016 0.00023 0.00008 1.91482 A3 1.92037 -0.00009 0.00011 -0.00062 -0.00050 1.91987 A4 1.94927 -0.00004 -0.00043 0.00004 -0.00039 1.94888 A5 1.84332 0.00007 0.00016 0.00053 0.00069 1.84401 A6 1.87765 0.00004 0.00007 0.00045 0.00052 1.87817 A7 1.95569 -0.00001 0.00025 -0.00061 -0.00036 1.95533 A8 1.92037 -0.00009 0.00011 -0.00062 -0.00050 1.91987 A9 1.91475 0.00003 -0.00016 0.00023 0.00008 1.91482 A10 1.84332 0.00007 0.00016 0.00053 0.00069 1.84401 A11 1.94927 -0.00004 -0.00043 0.00004 -0.00039 1.94888 A12 1.87765 0.00004 0.00007 0.00045 0.00052 1.87817 A13 1.90297 -0.00015 -0.00086 -0.00010 -0.00096 1.90201 A14 1.90297 -0.00015 -0.00086 -0.00010 -0.00096 1.90201 D1 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.09642 0.00003 0.00043 -0.00012 0.00032 -1.09610 D3 0.96603 0.00004 0.00049 0.00021 0.00070 0.96673 D4 -0.96603 -0.00004 -0.00049 -0.00021 -0.00070 -0.96673 D5 1.07914 -0.00001 -0.00006 -0.00033 -0.00039 1.07876 D6 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 1.09642 -0.00003 -0.00043 0.00012 -0.00032 1.09610 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.07914 0.00001 0.00006 0.00033 0.00039 -1.07876 D10 1.22883 0.00003 0.00646 0.00021 0.00667 1.23550 D11 -0.92747 0.00003 0.00680 0.00033 0.00712 -0.92035 D12 -2.96352 -0.00003 0.00684 -0.00055 0.00629 -2.95723 D13 -1.22883 -0.00003 -0.00646 -0.00021 -0.00667 -1.23550 D14 2.96352 0.00003 -0.00684 0.00055 -0.00629 2.95723 D15 0.92747 -0.00003 -0.00680 -0.00033 -0.00712 0.92035 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.006332 0.001800 NO RMS Displacement 0.002155 0.001200 NO Predicted change in Energy=-1.376304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050644 0.023288 -0.003301 2 6 0 0.050644 -0.023288 1.519011 3 8 0 1.402627 0.021068 1.966310 4 1 0 1.831226 -0.814421 1.751459 5 1 0 -0.432557 0.855895 1.952911 6 1 0 -0.471679 -0.909192 1.897228 7 8 0 -1.402627 -0.021068 -0.450600 8 1 0 -1.831226 0.814421 -0.235748 9 1 0 0.471679 0.909192 -0.381518 10 1 0 0.432557 -0.855895 -0.437201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526388 0.000000 3 O 2.447727 1.424746 0.000000 4 H 2.705988 1.962242 0.963276 0.000000 5 H 2.160059 1.093031 2.016188 2.820505 0.000000 6 H 2.158425 1.095762 2.093604 2.309459 1.766398 7 O 1.424746 2.447727 3.703063 3.992026 2.736232 8 H 1.962242 2.705988 3.992026 4.473887 2.597735 9 H 1.095762 2.158425 2.677260 3.060849 2.504005 10 H 1.093031 2.160059 2.736232 2.597735 3.064520 6 7 8 9 10 6 H 0.000000 7 O 2.677260 0.000000 8 H 3.060849 0.963276 0.000000 9 H 3.064168 2.093604 2.309459 0.000000 10 H 2.504005 2.016188 2.820505 1.766398 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050644 0.023288 -0.761156 2 6 0 0.050644 -0.023288 0.761156 3 8 0 1.402627 0.021068 1.208455 4 1 0 1.831226 -0.814421 0.993604 5 1 0 -0.432557 0.855895 1.195056 6 1 0 -0.471679 -0.909192 1.139373 7 8 0 -1.402627 -0.021068 -1.208455 8 1 0 -1.831226 0.814421 -0.993604 9 1 0 0.471679 0.909192 -1.139373 10 1 0 0.432557 -0.855895 -1.195056 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5477773 3.8717993 3.6421332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5896472103 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.20D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000083 -0.000345 -0.000057 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.336111989 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0037 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 0.000217994 -0.000000939 -0.000043975 2 6 -0.000217994 0.000000939 0.000043975 3 8 0.000114569 0.000012720 0.000033438 4 1 -0.000014711 -0.000006994 -0.000011612 5 1 0.000025864 -0.000005095 -0.000008702 6 1 0.000040120 0.000005734 -0.000008284 7 8 -0.000114569 -0.000012720 -0.000033438 8 1 0.000014711 0.000006994 0.000011612 9 1 -0.000040120 -0.000005734 0.000008284 10 1 -0.000025864 0.000005095 0.000008702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217994 RMS 0.000066705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101919 RMS 0.000029999 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.70D-06 DEPred=-1.38D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0271D-02 Trust test= 1.23D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00558 0.01339 0.04935 0.05419 Eigenvalues --- 0.05937 0.05986 0.11616 0.11919 0.13943 Eigenvalues --- 0.14223 0.15328 0.16000 0.22031 0.25894 Eigenvalues --- 0.30932 0.33455 0.34155 0.34155 0.34385 Eigenvalues --- 0.37194 0.41469 0.55069 0.55855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.03930253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24345 -0.15552 -0.22452 0.28289 -0.14629 Iteration 1 RMS(Cart)= 0.00019729 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88446 0.00004 0.00024 -0.00003 0.00021 2.88466 R2 2.69238 0.00010 0.00033 0.00007 0.00040 2.69278 R3 2.07069 -0.00003 -0.00013 0.00001 -0.00011 2.07058 R4 2.06553 -0.00002 -0.00008 -0.00002 -0.00010 2.06543 R5 2.69238 0.00010 0.00033 0.00007 0.00040 2.69278 R6 2.06553 -0.00002 -0.00008 -0.00002 -0.00010 2.06543 R7 2.07069 -0.00003 -0.00013 0.00001 -0.00011 2.07058 R8 1.82033 0.00000 -0.00003 0.00003 0.00000 1.82033 R9 1.82033 0.00000 -0.00003 0.00003 0.00000 1.82033 A1 1.95533 -0.00004 -0.00014 -0.00013 -0.00026 1.95507 A2 1.91482 0.00001 -0.00007 0.00017 0.00010 1.91493 A3 1.91987 0.00001 0.00002 0.00008 0.00010 1.91998 A4 1.94888 -0.00000 -0.00022 -0.00002 -0.00024 1.94864 A5 1.84401 0.00001 0.00010 -0.00017 -0.00006 1.84395 A6 1.87817 0.00001 0.00033 0.00005 0.00038 1.87856 A7 1.95533 -0.00004 -0.00014 -0.00013 -0.00026 1.95507 A8 1.91987 0.00001 0.00002 0.00008 0.00010 1.91998 A9 1.91482 0.00001 -0.00007 0.00017 0.00010 1.91493 A10 1.84401 0.00001 0.00010 -0.00017 -0.00006 1.84395 A11 1.94888 -0.00000 -0.00022 -0.00002 -0.00024 1.94864 A12 1.87817 0.00001 0.00033 0.00005 0.00038 1.87856 A13 1.90201 -0.00004 -0.00038 0.00006 -0.00033 1.90168 A14 1.90201 -0.00004 -0.00038 0.00006 -0.00033 1.90168 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.09610 -0.00001 0.00006 -0.00023 -0.00017 -1.09628 D3 0.96673 0.00002 0.00043 -0.00001 0.00042 0.96715 D4 -0.96673 -0.00002 -0.00043 0.00001 -0.00042 -0.96715 D5 1.07876 -0.00003 -0.00037 -0.00022 -0.00059 1.07816 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 1.09610 0.00001 -0.00006 0.00023 0.00017 1.09628 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D9 -1.07876 0.00003 0.00037 0.00022 0.00059 -1.07816 D10 1.23550 -0.00001 -0.00050 0.00007 -0.00043 1.23507 D11 -0.92035 0.00001 -0.00014 -0.00005 -0.00019 -0.92054 D12 -2.95723 -0.00001 -0.00048 -0.00001 -0.00049 -2.95772 D13 -1.23550 0.00001 0.00050 -0.00007 0.00043 -1.23507 D14 2.95723 0.00001 0.00048 0.00001 0.00049 2.95772 D15 0.92035 -0.00001 0.00014 0.00005 0.00019 0.92054 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-9.965990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4247 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4247 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.093 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9633 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.0324 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7113 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0006 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.6625 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.654 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0324 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0006 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.7113 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.654 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.6625 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6114 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.977 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.977 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -62.8022 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 55.3896 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -55.3896 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.8082 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.8022 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.8082 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 70.7888 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -52.7319 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -169.4366 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -70.7888 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 169.4366 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 52.7319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050644 0.023288 -0.003301 2 6 0 0.050644 -0.023288 1.519011 3 8 0 1.402627 0.021068 1.966310 4 1 0 1.831226 -0.814421 1.751459 5 1 0 -0.432557 0.855895 1.952911 6 1 0 -0.471679 -0.909192 1.897228 7 8 0 -1.402627 -0.021068 -0.450600 8 1 0 -1.831226 0.814421 -0.235748 9 1 0 0.471679 0.909192 -0.381518 10 1 0 0.432557 -0.855895 -0.437201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526388 0.000000 3 O 2.447727 1.424746 0.000000 4 H 2.705988 1.962242 0.963276 0.000000 5 H 2.160059 1.093031 2.016188 2.820505 0.000000 6 H 2.158425 1.095762 2.093604 2.309459 1.766398 7 O 1.424746 2.447727 3.703063 3.992026 2.736232 8 H 1.962242 2.705988 3.992026 4.473887 2.597735 9 H 1.095762 2.158425 2.677260 3.060849 2.504005 10 H 1.093031 2.160059 2.736232 2.597735 3.064520 6 7 8 9 10 6 H 0.000000 7 O 2.677260 0.000000 8 H 3.060849 0.963276 0.000000 9 H 3.064168 2.093604 2.309459 0.000000 10 H 2.504005 2.016188 2.820505 1.766398 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050644 0.023288 -0.761156 2 6 0 0.050644 -0.023288 0.761156 3 8 0 1.402627 0.021068 1.208455 4 1 0 1.831226 -0.814421 0.993604 5 1 0 -0.432557 0.855895 1.195056 6 1 0 -0.471679 -0.909192 1.139373 7 8 0 -1.402627 -0.021068 -1.208455 8 1 0 -1.831226 0.814421 -0.993604 9 1 0 0.471679 0.909192 -1.139373 10 1 0 0.432557 -0.855895 -1.195056 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5477773 3.8717993 3.6421332 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13531 -19.13531 -10.22339 -10.22316 -1.03968 Alpha occ. eigenvalues -- -1.02919 -0.74476 -0.64087 -0.53075 -0.51750 Alpha occ. eigenvalues -- -0.47510 -0.43385 -0.40818 -0.37507 -0.33480 Alpha occ. eigenvalues -- -0.31330 -0.27683 Alpha virt. eigenvalues -- -0.00505 -0.00204 0.02833 0.03658 0.05869 Alpha virt. eigenvalues -- 0.07464 0.08199 0.11290 0.12120 0.14671 Alpha virt. eigenvalues -- 0.15426 0.16263 0.17216 0.18134 0.20399 Alpha virt. eigenvalues -- 0.21779 0.23006 0.23111 0.23261 0.24278 Alpha virt. eigenvalues -- 0.26796 0.27334 0.30478 0.32280 0.32487 Alpha virt. eigenvalues -- 0.38241 0.43520 0.48837 0.49853 0.51686 Alpha virt. eigenvalues -- 0.53007 0.56676 0.58429 0.61865 0.63790 Alpha virt. eigenvalues -- 0.65035 0.65111 0.72041 0.75149 0.79695 Alpha virt. eigenvalues -- 0.87484 0.87763 0.93087 0.97919 1.00274 Alpha virt. eigenvalues -- 1.02140 1.06954 1.07552 1.10835 1.10903 Alpha virt. eigenvalues -- 1.17055 1.21869 1.21907 1.24240 1.28813 Alpha virt. eigenvalues -- 1.34756 1.40510 1.42314 1.43601 1.51698 Alpha virt. eigenvalues -- 1.52659 1.69030 1.70905 1.72891 1.73769 Alpha virt. eigenvalues -- 1.75580 1.82537 1.90167 1.93791 1.99881 Alpha virt. eigenvalues -- 2.02140 2.08032 2.10654 2.16462 2.16485 Alpha virt. eigenvalues -- 2.21781 2.23556 2.29625 2.32114 2.41796 Alpha virt. eigenvalues -- 2.43360 2.46713 2.56422 2.59093 2.67684 Alpha virt. eigenvalues -- 2.69779 2.72078 2.76125 2.79460 2.94532 Alpha virt. eigenvalues -- 2.96985 3.12396 3.27382 3.29966 3.36689 Alpha virt. eigenvalues -- 3.39719 3.44257 3.44610 3.47868 3.51311 Alpha virt. eigenvalues -- 3.56055 3.57865 3.82534 3.93088 4.19577 Alpha virt. eigenvalues -- 4.22668 4.41995 5.02373 5.05595 5.36177 Alpha virt. eigenvalues -- 5.37736 5.73335 5.77268 6.86461 6.88194 Alpha virt. eigenvalues -- 6.95772 6.96349 6.99101 7.03993 7.14837 Alpha virt. eigenvalues -- 7.15037 7.30306 7.31902 23.89083 23.96164 Alpha virt. eigenvalues -- 49.92778 49.92894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962918 0.188707 -0.034437 -0.004462 -0.045027 -0.024746 2 C 0.188707 4.962918 0.179439 -0.003537 0.426514 0.397316 3 O -0.034437 0.179439 8.107756 0.255191 -0.055600 -0.035777 4 H -0.004462 -0.003537 0.255191 0.495034 0.010996 -0.012733 5 H -0.045027 0.426514 -0.055600 0.010996 0.608314 -0.045268 6 H -0.024746 0.397316 -0.035777 -0.012733 -0.045268 0.606579 7 O 0.179439 -0.034437 0.009198 -0.000182 -0.000835 0.004507 8 H -0.003537 -0.004462 -0.000182 -0.000069 0.004124 -0.002143 9 H 0.397316 -0.024746 0.004507 -0.002143 -0.010554 0.007753 10 H 0.426514 -0.045027 -0.000835 0.004124 0.008236 -0.010554 7 8 9 10 1 C 0.179439 -0.003537 0.397316 0.426514 2 C -0.034437 -0.004462 -0.024746 -0.045027 3 O 0.009198 -0.000182 0.004507 -0.000835 4 H -0.000182 -0.000069 -0.002143 0.004124 5 H -0.000835 0.004124 -0.010554 0.008236 6 H 0.004507 -0.002143 0.007753 -0.010554 7 O 8.107756 0.255191 -0.035777 -0.055600 8 H 0.255191 0.495034 -0.012733 0.010996 9 H -0.035777 -0.012733 0.606579 -0.045268 10 H -0.055600 0.010996 -0.045268 0.608314 Mulliken charges: 1 1 C -0.042686 2 C -0.042686 3 O -0.429260 4 H 0.257781 5 H 0.099100 6 H 0.115066 7 O -0.429260 8 H 0.257781 9 H 0.115066 10 H 0.099100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171479 2 C 0.171479 3 O -0.171479 7 O -0.171479 Electronic spatial extent (au): = 348.3693 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= -26.1684 YY= -22.4182 ZZ= -29.7777 XY= -6.0912 XZ= -3.5872 YZ= -2.6774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0469 YY= 3.7032 ZZ= -3.6563 XY= -6.0912 XZ= -3.5872 YZ= -2.6774 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= -172.2056 YYYY= -39.2933 ZZZZ= -212.6006 XXXY= -20.6169 XXXZ= -58.9994 YYYX= -1.8748 YYYZ= 0.0720 ZZZX= -74.9099 ZZZY= 0.5570 XXYY= -30.0951 XXZZ= -71.9468 YYZZ= -35.4431 XXYZ= -11.0101 YYXZ= -16.8364 ZZXY= -4.7785 N-N= 1.295896472103D+02 E-N=-8.000491641985D+02 KE= 2.294910193966D+02 Symmetry AG KE= 1.164158607887D+02 Symmetry AU KE= 1.130751586080D+02 B after Tr= 0.007302 -0.004478 0.000026 Rot= 0.999979 0.001549 0.002558 0.005702 Ang= 0.74 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=1.5263883 B2=1.42474562 B3=0.96327591 B4=1.09303053 B5=1.09576235 B6=1.42474562 B7=0.96327591 B8=1.09576235 B9=1.09303053 A1=112.03242224 A2=108.97698942 A3=110.00059567 A4=109.71126808 A5=112.03242224 A6=108.97698942 A7=109.71126808 A8=110.00059567 D1=-70.78878413 D2=117.19783765 D3=-124.61041071 D4=180. D5=70.78878413 D6=-55.38958929 D7=62.80216235 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 gAg\\0, 1\C,-0.0506443735,0.0232883107,-0.003300515\C,0.0506443734,-0.02328831 07,1.519011031\O,1.4026265846,0.0210684783,1.9663103223\H,1.8312258518 ,-0.8144206076,1.7514588946\H,-0.4325569589,0.8558947721,1.9529111652\ H,-0.4716790966,-0.9091918399,1.8972282352\O,-1.4026265846,-0.02106847 83,-0.4505998063\H,-1.8312258518,0.8144206076,-0.2357483786\H,0.471679 0965,0.9091918399,-0.3815177192\H,0.4325569588,-0.8558947721,-0.437200 6492\\Version=ES64L-G16RevC.01\State=1-AG\HF=-230.336112\RMSD=8.836e-0 9\RMSF=6.671e-05\Dipole=0.,0.,0.\Quadrupole=-0.0348942,2.7532517,-2.71 83575,-4.5286939,-2.6670097,-1.9906149\PG=CI [X(C2H6O2)]\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 4 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:18:50 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-1704971/385329/Gau-521948.chk" ------------------------- C2H6O2 1,2-ethanediol gAg ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0506443735,0.0232883107,-0.003300515 C,0,0.0506443734,-0.0232883107,1.519011031 O,0,1.4026265846,0.0210684783,1.9663103223 H,0,1.8312258518,-0.8144206076,1.7514588946 H,0,-0.4325569589,0.8558947721,1.9529111652 H,0,-0.4716790966,-0.9091918399,1.8972282352 O,0,-1.4026265846,-0.0210684783,-0.4505998063 H,0,-1.8312258518,0.8144206076,-0.2357483786 H,0,0.4716790965,0.9091918399,-0.3815177192 H,0,0.4325569588,-0.8558947721,-0.4372006492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4247 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4247 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.093 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9633 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9633 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.0324 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.7113 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.0006 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.6625 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.654 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.6114 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0324 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.0006 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.7113 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 105.654 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.6625 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.6114 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.977 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.977 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -62.8022 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 55.3896 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -55.3896 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 61.8082 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 62.8022 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -61.8082 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 70.7888 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -52.7319 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -169.4366 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -70.7888 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 169.4366 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 52.7319 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 -0.050644 0.023288 -0.003301 2 6 0 0.050644 -0.023288 1.519011 3 8 0 1.402627 0.021068 1.966310 4 1 0 1.831226 -0.814421 1.751459 5 1 0 -0.432557 0.855895 1.952911 6 1 0 -0.471679 -0.909192 1.897228 7 8 0 -1.402627 -0.021068 -0.450600 8 1 0 -1.831226 0.814421 -0.235748 9 1 0 0.471679 0.909192 -0.381518 10 1 0 0.432557 -0.855895 -0.437201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526388 0.000000 3 O 2.447727 1.424746 0.000000 4 H 2.705988 1.962242 0.963276 0.000000 5 H 2.160059 1.093031 2.016188 2.820505 0.000000 6 H 2.158425 1.095762 2.093604 2.309459 1.766398 7 O 1.424746 2.447727 3.703063 3.992026 2.736232 8 H 1.962242 2.705988 3.992026 4.473887 2.597735 9 H 1.095762 2.158425 2.677260 3.060849 2.504005 10 H 1.093031 2.160059 2.736232 2.597735 3.064520 6 7 8 9 10 6 H 0.000000 7 O 2.677260 0.000000 8 H 3.060849 0.963276 0.000000 9 H 3.064168 2.093604 2.309459 0.000000 10 H 2.504005 2.016188 2.820505 1.766398 0.000000 Stoichiometry C2H6O2 Framework group CI[X(C2H6O2)] Deg. of freedom 12 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050644 0.023288 -0.761156 2 6 0 0.050644 -0.023288 0.761156 3 8 0 1.402627 0.021068 1.208455 4 1 0 1.831226 -0.814421 0.993604 5 1 0 -0.432557 0.855895 1.195056 6 1 0 -0.471679 -0.909192 1.139373 7 8 0 -1.402627 -0.021068 -1.208455 8 1 0 -1.831226 0.814421 -0.993604 9 1 0 0.471679 0.909192 -1.139373 10 1 0 0.432557 -0.855895 -1.195056 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5477773 3.8717993 3.6421332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 76 symmetry adapted cartesian basis functions of AU symmetry. There are 72 symmetry adapted basis functions of AG symmetry. There are 72 symmetry adapted basis functions of AU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5896472103 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.20D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385329/Gau-521948.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.336111989 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.33143646D+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=81784972. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.20D-14 5.56D-09 XBig12= 2.22D+01 1.38D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.20D-14 5.56D-09 XBig12= 2.63D+00 3.41D-01. 18 vectors produced by pass 2 Test12= 1.20D-14 5.56D-09 XBig12= 5.16D-02 3.17D-02. 18 vectors produced by pass 3 Test12= 1.20D-14 5.56D-09 XBig12= 3.77D-04 4.69D-03. 18 vectors produced by pass 4 Test12= 1.20D-14 5.56D-09 XBig12= 1.90D-06 2.36D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 5.56D-09 XBig12= 5.34D-09 1.24D-05. 5 vectors produced by pass 6 Test12= 1.20D-14 5.56D-09 XBig12= 6.75D-12 4.23D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 5.56D-09 XBig12= 8.44D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 116 with 18 vectors. Isotropic polarizability for W= 0.000000 36.20 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13531 -19.13531 -10.22339 -10.22316 -1.03968 Alpha occ. eigenvalues -- -1.02919 -0.74476 -0.64087 -0.53075 -0.51750 Alpha occ. eigenvalues -- -0.47510 -0.43385 -0.40818 -0.37507 -0.33480 Alpha occ. eigenvalues -- -0.31330 -0.27683 Alpha virt. eigenvalues -- -0.00505 -0.00204 0.02833 0.03658 0.05869 Alpha virt. eigenvalues -- 0.07464 0.08199 0.11290 0.12120 0.14671 Alpha virt. eigenvalues -- 0.15426 0.16263 0.17216 0.18134 0.20399 Alpha virt. eigenvalues -- 0.21779 0.23006 0.23111 0.23261 0.24278 Alpha virt. eigenvalues -- 0.26796 0.27334 0.30478 0.32280 0.32487 Alpha virt. eigenvalues -- 0.38241 0.43520 0.48837 0.49853 0.51686 Alpha virt. eigenvalues -- 0.53007 0.56676 0.58429 0.61865 0.63790 Alpha virt. eigenvalues -- 0.65035 0.65111 0.72041 0.75149 0.79695 Alpha virt. eigenvalues -- 0.87484 0.87763 0.93087 0.97919 1.00274 Alpha virt. eigenvalues -- 1.02140 1.06954 1.07552 1.10835 1.10903 Alpha virt. eigenvalues -- 1.17055 1.21869 1.21907 1.24240 1.28813 Alpha virt. eigenvalues -- 1.34756 1.40510 1.42314 1.43601 1.51698 Alpha virt. eigenvalues -- 1.52659 1.69030 1.70905 1.72891 1.73769 Alpha virt. eigenvalues -- 1.75580 1.82537 1.90167 1.93791 1.99881 Alpha virt. eigenvalues -- 2.02140 2.08032 2.10654 2.16462 2.16485 Alpha virt. eigenvalues -- 2.21781 2.23556 2.29625 2.32114 2.41796 Alpha virt. eigenvalues -- 2.43360 2.46713 2.56422 2.59093 2.67684 Alpha virt. eigenvalues -- 2.69779 2.72078 2.76125 2.79460 2.94532 Alpha virt. eigenvalues -- 2.96985 3.12396 3.27382 3.29966 3.36689 Alpha virt. eigenvalues -- 3.39719 3.44257 3.44610 3.47868 3.51311 Alpha virt. eigenvalues -- 3.56055 3.57865 3.82534 3.93088 4.19577 Alpha virt. eigenvalues -- 4.22668 4.41995 5.02373 5.05595 5.36177 Alpha virt. eigenvalues -- 5.37736 5.73335 5.77268 6.86461 6.88194 Alpha virt. eigenvalues -- 6.95772 6.96349 6.99101 7.03993 7.14837 Alpha virt. eigenvalues -- 7.15037 7.30306 7.31902 23.89083 23.96164 Alpha virt. eigenvalues -- 49.92778 49.92894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962918 0.188707 -0.034437 -0.004462 -0.045027 -0.024746 2 C 0.188707 4.962918 0.179439 -0.003537 0.426514 0.397316 3 O -0.034437 0.179439 8.107756 0.255191 -0.055600 -0.035777 4 H -0.004462 -0.003537 0.255191 0.495034 0.010996 -0.012733 5 H -0.045027 0.426514 -0.055600 0.010996 0.608314 -0.045268 6 H -0.024746 0.397316 -0.035777 -0.012733 -0.045268 0.606579 7 O 0.179439 -0.034437 0.009198 -0.000182 -0.000835 0.004507 8 H -0.003537 -0.004462 -0.000182 -0.000069 0.004124 -0.002143 9 H 0.397316 -0.024746 0.004507 -0.002143 -0.010554 0.007753 10 H 0.426514 -0.045027 -0.000835 0.004124 0.008236 -0.010554 7 8 9 10 1 C 0.179439 -0.003537 0.397316 0.426514 2 C -0.034437 -0.004462 -0.024746 -0.045027 3 O 0.009198 -0.000182 0.004507 -0.000835 4 H -0.000182 -0.000069 -0.002143 0.004124 5 H -0.000835 0.004124 -0.010554 0.008236 6 H 0.004507 -0.002143 0.007753 -0.010554 7 O 8.107756 0.255191 -0.035777 -0.055600 8 H 0.255191 0.495034 -0.012733 0.010996 9 H -0.035777 -0.012733 0.606579 -0.045268 10 H -0.055600 0.010996 -0.045268 0.608314 Mulliken charges: 1 1 C -0.042686 2 C -0.042686 3 O -0.429260 4 H 0.257781 5 H 0.099100 6 H 0.115066 7 O -0.429260 8 H 0.257781 9 H 0.115066 10 H 0.099100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171479 2 C 0.171479 3 O -0.171479 7 O -0.171479 APT charges: 1 1 C 0.458485 2 C 0.458485 3 O -0.609767 4 H 0.244360 5 H -0.035412 6 H -0.057666 7 O -0.609767 8 H 0.244360 9 H -0.057666 10 H -0.035412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.365407 2 C 0.365407 3 O -0.365407 7 O -0.365407 Electronic spatial extent (au): = 348.3693 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= -26.1684 YY= -22.4182 ZZ= -29.7777 XY= -6.0912 XZ= -3.5872 YZ= -2.6774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0469 YY= 3.7032 ZZ= -3.6563 XY= -6.0912 XZ= -3.5872 YZ= -2.6774 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= -172.2056 YYYY= -39.2933 ZZZZ= -212.6006 XXXY= -20.6169 XXXZ= -58.9994 YYYX= -1.8748 YYYZ= 0.0720 ZZZX= -74.9099 ZZZY= 0.5570 XXYY= -30.0951 XXZZ= -71.9468 YYZZ= -35.4431 XXYZ= -11.0101 YYXZ= -16.8364 ZZXY= -4.7785 N-N= 1.295896472103D+02 E-N=-8.000491633589D+02 KE= 2.294910192052D+02 Symmetry AG KE= 1.164158606716D+02 Symmetry AU KE= 1.130751585336D+02 Exact polarizability: 39.515 -1.419 33.025 2.139 -0.281 36.047 Approx polarizability: 50.721 -1.892 46.282 0.694 0.854 43.641 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 --- -6.2947 -3.5295 -0.0010 -0.0006 0.0007 0.9473 Low frequencies --- 132.6023 254.8999 277.5082 Diagonal vibrational polarizability: 23.5665824 25.5679013 77.7828740 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 AU AG Frequencies -- 132.6023 254.8999 277.5081 Red. masses -- 2.7790 1.2013 1.0980 Frc consts -- 0.0288 0.0460 0.0498 IR Inten -- 14.1842 132.3135 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.01 0.03 0.00 -0.08 -0.01 0.04 0.00 2 6 0.00 -0.20 -0.01 0.03 0.00 -0.08 0.01 -0.04 -0.00 3 8 -0.01 0.17 0.01 -0.01 0.01 0.03 0.02 0.02 -0.03 4 1 0.20 0.26 0.10 -0.16 -0.22 0.63 -0.15 -0.24 0.62 5 1 -0.23 -0.32 -0.04 -0.01 0.01 -0.12 -0.06 -0.10 0.05 6 1 0.23 -0.32 0.01 -0.00 0.02 -0.10 0.07 -0.09 -0.04 7 8 -0.01 0.17 0.01 -0.01 0.01 0.03 -0.02 -0.02 0.03 8 1 0.20 0.26 0.10 -0.16 -0.22 0.63 0.15 0.24 -0.62 9 1 0.23 -0.32 0.01 -0.00 0.02 -0.10 -0.07 0.09 0.04 10 1 -0.23 -0.32 -0.04 -0.01 0.01 -0.12 0.06 0.10 -0.05 4 5 6 AU AG AU Frequencies -- 299.8431 467.9563 797.7848 Red. masses -- 2.9341 6.2696 1.1001 Frc consts -- 0.1554 0.8089 0.4125 IR Inten -- 141.4065 0.0000 5.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.17 -0.20 -0.01 -0.08 0.00 -0.06 -0.00 2 6 0.07 0.01 -0.17 0.20 0.01 0.08 0.00 -0.06 -0.00 3 8 -0.06 -0.03 0.19 0.22 -0.01 0.30 -0.01 0.01 -0.00 4 1 0.21 0.26 -0.41 0.32 0.06 0.20 0.08 0.05 0.02 5 1 0.00 0.01 -0.24 0.27 0.01 0.13 0.20 0.24 -0.38 6 1 -0.04 0.02 -0.29 0.24 0.02 0.16 -0.19 0.22 0.39 7 8 -0.06 -0.03 0.19 -0.22 0.01 -0.30 -0.01 0.01 -0.00 8 1 0.21 0.26 -0.41 -0.32 -0.06 -0.20 0.08 0.05 0.02 9 1 -0.04 0.02 -0.29 -0.24 -0.02 -0.16 -0.19 0.22 0.39 10 1 0.00 0.01 -0.24 -0.27 -0.01 -0.13 0.20 0.24 -0.38 7 8 9 AG AU AG Frequencies -- 1012.6566 1050.2079 1064.0756 Red. masses -- 2.2934 7.8620 3.8822 Frc consts -- 1.3856 5.1089 2.5899 IR Inten -- 0.0000 224.4333 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.15 0.37 0.01 0.13 0.18 0.01 0.24 2 6 0.14 -0.06 -0.15 0.37 0.01 0.13 -0.18 -0.01 -0.24 3 8 -0.09 -0.01 -0.01 -0.32 -0.02 -0.11 0.17 0.01 0.05 4 1 0.38 0.18 0.23 0.09 0.15 0.10 0.13 -0.01 0.01 5 1 0.36 0.10 -0.22 0.34 -0.02 0.17 -0.15 0.05 -0.35 6 1 -0.12 0.12 -0.08 0.20 0.03 -0.04 -0.26 0.00 -0.39 7 8 0.09 0.01 0.01 -0.32 -0.02 -0.11 -0.17 -0.01 -0.05 8 1 -0.38 -0.18 -0.23 0.09 0.15 0.10 -0.13 0.01 -0.01 9 1 0.12 -0.12 0.08 0.20 0.03 -0.04 0.26 -0.00 0.39 10 1 -0.36 -0.10 0.22 0.34 -0.02 0.17 0.15 -0.05 0.35 10 11 12 AG AU AG Frequencies -- 1077.8127 1135.2026 1308.4550 Red. masses -- 1.8433 1.0477 1.2551 Frc consts -- 1.2616 0.7955 1.2661 IR Inten -- 0.0000 45.4647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.11 0.11 -0.04 -0.01 -0.01 0.01 -0.10 -0.01 2 6 0.10 0.11 -0.11 -0.04 -0.01 -0.01 -0.01 0.10 0.01 3 8 -0.03 -0.02 0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 4 1 -0.32 -0.12 -0.14 0.41 0.15 0.20 0.25 0.09 0.11 5 1 -0.28 -0.13 -0.03 0.28 0.02 0.27 0.10 -0.05 0.45 6 1 0.42 -0.11 -0.20 -0.28 0.04 -0.20 -0.11 -0.03 -0.42 7 8 0.03 0.02 -0.02 0.00 -0.00 -0.01 0.01 0.01 0.01 8 1 0.32 0.12 0.14 0.41 0.15 0.20 -0.25 -0.09 -0.11 9 1 -0.42 0.11 0.20 -0.28 0.04 -0.20 0.11 0.03 0.42 10 1 0.28 0.13 0.03 0.28 0.02 0.27 -0.10 0.05 -0.45 13 14 15 AU AG AU Frequencies -- 1333.3625 1368.0462 1403.3842 Red. masses -- 1.2223 1.1979 1.1869 Frc consts -- 1.2803 1.3209 1.3773 IR Inten -- 1.8748 0.0000 59.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.07 0.05 -0.05 -0.00 0.00 -0.05 -0.05 2 6 -0.04 0.04 -0.07 -0.05 0.05 0.00 0.00 -0.05 -0.05 3 8 -0.02 -0.03 0.01 -0.01 -0.05 -0.02 -0.00 0.05 0.02 4 1 0.20 0.07 0.09 0.44 0.14 0.18 -0.40 -0.12 -0.16 5 1 0.09 -0.03 0.22 -0.27 -0.01 -0.12 0.44 0.00 0.31 6 1 0.44 -0.01 0.43 0.31 -0.04 0.26 -0.04 0.00 0.04 7 8 -0.02 -0.03 0.01 0.01 0.05 0.02 -0.00 0.05 0.02 8 1 0.20 0.07 0.09 -0.44 -0.14 -0.18 -0.40 -0.12 -0.16 9 1 0.44 -0.01 0.43 -0.31 0.04 -0.26 -0.04 0.00 0.04 10 1 0.09 -0.03 0.22 0.27 0.01 0.12 0.44 0.00 0.31 16 17 18 AG AG AU Frequencies -- 1424.1159 1499.9500 1514.5357 Red. masses -- 1.3241 1.0786 1.0914 Frc consts -- 1.5822 1.4298 1.4750 IR Inten -- 0.0000 0.0000 2.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.10 0.04 -0.00 -0.04 -0.05 0.00 0.04 2 6 -0.07 -0.01 -0.10 -0.04 0.00 0.04 -0.05 0.00 0.04 3 8 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.09 -0.03 -0.02 -0.02 -0.00 0.00 0.02 0.01 0.01 5 1 0.33 -0.05 0.42 0.34 0.30 -0.20 0.30 0.31 -0.24 6 1 0.23 0.03 0.37 0.33 -0.31 -0.22 0.31 -0.31 -0.25 7 8 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.09 0.03 0.02 0.02 0.00 -0.00 0.02 0.01 0.01 9 1 -0.23 -0.03 -0.37 -0.33 0.31 0.22 0.31 -0.31 -0.25 10 1 -0.33 0.05 -0.42 -0.34 -0.30 0.20 0.30 0.31 -0.24 19 20 21 AG AU AG Frequencies -- 3006.2899 3016.3071 3051.9018 Red. masses -- 1.0642 1.0616 1.0980 Frc consts -- 5.6669 5.6908 6.0255 IR Inten -- 0.0000 93.5404 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.03 -0.02 0.03 -0.01 0.06 0.02 2 6 -0.03 -0.03 0.03 -0.03 -0.02 0.03 0.01 -0.06 -0.02 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 0.00 0.00 0.00 -0.01 -0.00 5 1 0.10 -0.21 -0.09 0.14 -0.27 -0.12 -0.29 0.54 0.26 6 1 0.30 0.54 -0.23 0.28 0.51 -0.21 0.11 0.19 -0.09 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 9 1 -0.30 -0.54 0.23 0.28 0.51 -0.21 -0.11 -0.19 0.09 10 1 -0.10 0.21 0.09 0.14 -0.27 -0.12 0.29 -0.54 -0.26 22 23 24 AU AU AG Frequencies -- 3078.7117 3826.7744 3828.1785 Red. masses -- 1.1065 1.0665 1.0666 Frc consts -- 6.1792 9.2015 9.2091 IR Inten -- 61.8008 59.4679 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.01 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.02 -0.04 -0.01 4 1 -0.00 -0.01 -0.01 -0.32 0.61 0.15 -0.32 0.61 0.15 5 1 -0.27 0.51 0.25 -0.00 0.01 0.00 -0.00 0.01 0.00 6 1 0.15 0.25 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.02 0.04 0.01 8 1 -0.00 -0.01 -0.01 -0.32 0.61 0.15 0.32 -0.61 -0.15 9 1 0.15 0.25 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.27 0.51 0.25 -0.00 0.01 0.00 0.00 -0.01 -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 -- 61.078747 466.124679 495.517631 X 0.714709 -0.697364 0.053611 Y -0.018879 0.057387 0.998173 Z 0.699167 0.714416 -0.027849 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.41807 0.18582 0.17479 Rotational constants (GHZ): 29.54778 3.87180 3.64213 Zero-point vibrational energy 222688.2 (Joules/Mol) 53.22376 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.79 366.74 399.27 431.41 673.28 (Kelvin) 1147.83 1456.99 1511.01 1530.97 1550.73 1633.30 1882.57 1918.41 1968.31 2019.16 2048.99 2158.09 2179.08 4325.38 4339.79 4391.01 4429.58 5505.87 5507.90 Zero-point correction= 0.084817 (Hartree/Particle) Thermal correction to Energy= 0.090197 Thermal correction to Enthalpy= 0.091141 Thermal correction to Gibbs Free Energy= 0.057185 Sum of electronic and zero-point Energies= -230.251295 Sum of electronic and thermal Energies= -230.245915 Sum of electronic and thermal Enthalpies= -230.244971 Sum of electronic and thermal Free Energies= -230.278926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.599 17.297 71.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.160 Vibrational 54.822 11.335 9.011 Vibration 1 0.613 1.921 2.908 Vibration 2 0.665 1.755 1.696 Vibration 3 0.678 1.715 1.549 Vibration 4 0.692 1.674 1.418 Vibration 5 0.825 1.321 0.743 Q Log10(Q) Ln(Q) Total Bot 0.497188D-26 -26.303479 -60.566000 Total V=0 0.512638D+13 12.709811 29.265420 Vib (Bot) 0.608866D-38 -38.215478 -87.994391 Vib (Bot) 1 0.153641D+01 0.186506 0.429446 Vib (Bot) 2 0.763887D+00 -0.116971 -0.269336 Vib (Bot) 3 0.693722D+00 -0.158815 -0.365684 Vib (Bot) 4 0.634309D+00 -0.197699 -0.455218 Vib (Bot) 5 0.361068D+00 -0.442411 -1.018689 Vib (V=0) 0.627786D+01 0.797812 1.837029 Vib (V=0) 1 0.211572D+01 0.325458 0.749394 Vib (V=0) 2 0.141297D+01 0.150134 0.345697 Vib (V=0) 3 0.135513D+01 0.131981 0.303898 Vib (V=0) 4 0.130768D+01 0.116502 0.268255 Vib (V=0) 5 0.111674D+01 0.047953 0.110415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.425178D+05 4.628571 10.657679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218015 -0.000000941 -0.000043926 2 6 -0.000218015 0.000000941 0.000043926 3 8 0.000114583 0.000012706 0.000033443 4 1 -0.000014716 -0.000006983 -0.000011610 5 1 0.000025866 -0.000005094 -0.000008703 6 1 0.000040123 0.000005735 -0.000008285 7 8 -0.000114583 -0.000012706 -0.000033443 8 1 0.000014716 0.000006983 0.000011610 9 1 -0.000040123 -0.000005735 0.000008285 10 1 -0.000025866 0.000005094 0.000008703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218015 RMS 0.000066709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101931 RMS 0.000029999 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 --- 0.00214 0.00244 0.00301 0.04610 0.04808 Eigenvalues --- 0.05201 0.06356 0.09552 0.10220 0.11812 Eigenvalues --- 0.14731 0.16177 0.16833 0.16942 0.25043 Eigenvalues --- 0.27114 0.31975 0.32155 0.32801 0.32847 Eigenvalues --- 0.35895 0.38095 0.52690 0.52720 Angle between quadratic step and forces= 53.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023381 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88446 0.00004 0.00000 0.00011 0.00011 2.88456 R2 2.69238 0.00010 0.00000 0.00049 0.00049 2.69287 R3 2.07069 -0.00003 0.00000 -0.00013 -0.00013 2.07056 R4 2.06553 -0.00002 0.00000 -0.00010 -0.00010 2.06543 R5 2.69238 0.00010 0.00000 0.00049 0.00049 2.69287 R6 2.06553 -0.00002 0.00000 -0.00010 -0.00010 2.06543 R7 2.07069 -0.00003 0.00000 -0.00013 -0.00013 2.07056 R8 1.82033 0.00000 0.00000 0.00001 0.00001 1.82034 R9 1.82033 0.00000 0.00000 0.00001 0.00001 1.82034 A1 1.95533 -0.00004 0.00000 -0.00029 -0.00029 1.95505 A2 1.91482 0.00001 0.00000 0.00013 0.00013 1.91495 A3 1.91987 0.00001 0.00000 0.00015 0.00015 1.92002 A4 1.94888 -0.00000 0.00000 -0.00026 -0.00026 1.94861 A5 1.84401 0.00001 0.00000 -0.00012 -0.00012 1.84389 A6 1.87817 0.00001 0.00000 0.00042 0.00042 1.87859 A7 1.95533 -0.00004 0.00000 -0.00029 -0.00029 1.95505 A8 1.91987 0.00001 0.00000 0.00015 0.00015 1.92002 A9 1.91482 0.00001 0.00000 0.00013 0.00013 1.91495 A10 1.84401 0.00001 0.00000 -0.00012 -0.00012 1.84389 A11 1.94888 -0.00000 0.00000 -0.00026 -0.00026 1.94861 A12 1.87817 0.00001 0.00000 0.00042 0.00042 1.87859 A13 1.90201 -0.00004 0.00000 -0.00032 -0.00032 1.90169 A14 1.90201 -0.00004 0.00000 -0.00032 -0.00032 1.90169 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09610 -0.00001 0.00000 -0.00023 -0.00023 -1.09633 D3 0.96673 0.00002 0.00000 0.00045 0.00045 0.96718 D4 -0.96673 -0.00002 0.00000 -0.00045 -0.00045 -0.96718 D5 1.07876 -0.00003 0.00000 -0.00068 -0.00068 1.07808 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.09610 0.00001 0.00000 0.00023 0.00023 1.09633 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.07876 0.00003 0.00000 0.00068 0.00068 -1.07808 D10 1.23550 -0.00001 0.00000 -0.00062 -0.00062 1.23488 D11 -0.92035 0.00001 0.00000 -0.00038 -0.00038 -0.92073 D12 -2.95723 -0.00001 0.00000 -0.00068 -0.00068 -2.95790 D13 -1.23550 0.00001 0.00000 0.00062 0.00062 -1.23488 D14 2.95723 0.00001 0.00000 0.00068 0.00068 2.95790 D15 0.92035 -0.00001 0.00000 0.00038 0.00038 0.92073 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.233765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4247 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4247 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.093 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9633 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.0324 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7113 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0006 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.6625 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.654 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0324 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0006 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.7113 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.654 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.6625 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6114 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.977 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.977 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -62.8022 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 55.3896 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -55.3896 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.8082 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.8022 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.8082 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 70.7888 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -52.7319 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -169.4366 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -70.7888 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 169.4366 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 52.7319 -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 0.361958D+02 0.536367D+01 0.596789D+01 aniso 0.718617D+01 0.106488D+01 0.118484D+01 xx 0.395152D+02 0.585555D+01 0.651518D+01 yx -0.141872D+01 -0.210232D+00 -0.233915D+00 yy 0.330249D+02 0.489379D+01 0.544507D+01 zx 0.213884D+01 0.316944D+00 0.352648D+00 zy -0.280714D+00 -0.415976D-01 -0.462835D-01 zz 0.360474D+02 0.534168D+01 0.594342D+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 gAg\\0,1\C,-0.0506443735,0.02328831 07,-0.003300515\C,0.0506443734,-0.0232883107,1.519011031\O,1.402626584 6,0.0210684783,1.9663103223\H,1.8312258518,-0.8144206076,1.7514588946\ H,-0.4325569589,0.8558947721,1.9529111652\H,-0.4716790966,-0.909191839 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Sorry, no quote for you today! Job cpu time: 0 days 0 hours 3 minutes 54.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:19:05 2026.