Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61826/Gau-462717.inp" -scrdir="/scratch/webmo-1704971/61826/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 462718. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------ C2H4O2 acetic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.09 B6 1.09 B7 1.09 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 120.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 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= 35 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 1.540000 3 8 0 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 H 1.090000 2.163046 3.528982 4.373581 2.541985 7 H 1.090000 2.163046 2.906681 3.888868 3.140998 8 H 1.090000 2.163046 2.906681 3.888868 3.140998 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251355 -0.787705 0.000000 2 6 0 -0.000000 0.109909 0.000000 3 8 0 -1.366592 -0.508498 0.000000 4 1 0 -2.219788 0.103512 0.000000 5 8 0 0.125579 1.378710 0.000000 6 1 0 2.145577 -0.164434 0.000000 7 1 0 1.247093 -1.417002 0.889981 8 1 0 1.247093 -1.417002 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6561235 7.9706707 4.6951759 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1893765011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 5.80D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.045204750 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18658 -19.14636 -10.34222 -10.21672 -1.03885 Alpha occ. eigenvalues -- -0.97489 -0.75659 -0.59123 -0.48668 -0.45574 Alpha occ. eigenvalues -- -0.44363 -0.42383 -0.37626 -0.36694 -0.30316 Alpha occ. eigenvalues -- -0.26796 Alpha virt. eigenvalues -- -0.01837 0.03347 0.11012 0.13769 0.15539 Alpha virt. eigenvalues -- 0.16100 0.25071 0.30693 0.52192 0.52607 Alpha virt. eigenvalues -- 0.56342 0.60352 0.61908 0.62542 0.74278 Alpha virt. eigenvalues -- 0.78830 0.84853 0.86107 0.88550 0.92896 Alpha virt. eigenvalues -- 0.92984 0.96008 1.02043 1.07170 1.14757 Alpha virt. eigenvalues -- 1.27661 1.37884 1.41156 1.41787 1.55557 Alpha virt. eigenvalues -- 1.68793 1.74823 1.75341 1.80606 1.81975 Alpha virt. eigenvalues -- 1.89708 1.93347 1.99833 2.12238 2.14550 Alpha virt. eigenvalues -- 2.21659 2.35470 2.35843 2.52758 2.52808 Alpha virt. eigenvalues -- 2.72300 2.88679 2.90067 3.71180 3.90126 Alpha virt. eigenvalues -- 4.09003 4.38239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215138 0.337081 -0.058706 0.003886 -0.069962 0.370615 2 C 0.337081 4.410011 0.220276 -0.000554 0.520771 -0.023701 3 O -0.058706 0.220276 8.319470 0.206171 -0.066160 0.001725 4 H 0.003886 -0.000554 0.206171 0.374177 0.004729 -0.000097 5 O -0.069962 0.520771 -0.066160 0.004729 8.050792 0.002351 6 H 0.370615 -0.023701 0.001725 -0.000097 0.002351 0.492188 7 H 0.354736 -0.021163 0.002212 -0.000149 0.001308 -0.023821 8 H 0.354736 -0.021163 0.002212 -0.000149 0.001308 -0.023821 7 8 1 C 0.354736 0.354736 2 C -0.021163 -0.021163 3 O 0.002212 0.002212 4 H -0.000149 -0.000149 5 O 0.001308 0.001308 6 H -0.023821 -0.023821 7 H 0.516561 -0.022121 8 H -0.022121 0.516561 Mulliken charges: 1 1 C -0.507523 2 C 0.578441 3 O -0.627199 4 H 0.411985 5 O -0.445137 6 H 0.204562 7 H 0.192436 8 H 0.192436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081911 2 C 0.578441 3 O -0.215214 5 O -0.445137 Electronic spatial extent (au): = 278.3397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0405 Y= -1.6412 Z= 0.0000 Tot= 1.6417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3489 YY= -27.5499 ZZ= -22.9763 XY= -3.4966 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2762 YY= -4.9249 ZZ= -0.3513 XY= -3.4966 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7634 YYY= -2.9824 ZZZ= 0.0000 XYY= 0.1730 XXY= 4.2054 XXZ= 0.0000 XZZ= -0.7659 YZZ= 0.1030 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.9368 YYYY= -133.8889 ZZZZ= -25.5320 XXXY= 3.9025 XXXZ= 0.0000 YYYX= 6.7847 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.7457 XXZZ= -34.3962 YYZZ= -23.6636 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5780 N-N= 1.141893765011D+02 E-N=-7.650753616672D+02 KE= 2.264193317400D+02 Symmetry A' KE= 2.161881343172D+02 Symmetry A" KE= 1.023119742281D+01 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 0.017996940 0.000000000 0.022447095 2 6 -0.054855871 0.000000000 0.093310717 3 8 -0.031623111 -0.000000000 -0.013611165 4 1 -0.024895674 -0.000000000 -0.058891728 5 8 0.086458082 -0.000000000 -0.044462310 6 1 -0.000817812 0.000000000 0.006375843 7 1 0.003868723 0.000772870 -0.002584227 8 1 0.003868723 -0.000772870 -0.002584227 ------------------------------------------------------------------- Cartesian Forces: Max 0.093310717 RMS 0.033760699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097106062 RMS 0.031842003 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00369 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.74643 RFO step: Lambda=-5.83838847D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.10524250 RMS(Int)= 0.00330832 Iteration 2 RMS(Cart)= 0.00240962 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00001634 RMS(Int)= 0.00002892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002892 ClnCor: largest displacement from symmetrization is 6.58D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02365 0.00000 -0.05144 -0.05144 2.85874 R2 2.05980 -0.00135 0.00000 -0.00249 -0.00249 2.05731 R3 2.05980 0.00332 0.00000 0.00609 0.00609 2.06590 R4 2.05980 0.00332 0.00000 0.00609 0.00609 2.06590 R5 2.83459 -0.08520 0.00000 -0.16656 -0.16656 2.66803 R6 2.40940 -0.09711 0.00000 -0.09015 -0.09015 2.31926 R7 1.98421 -0.05889 0.00000 -0.09625 -0.09625 1.88797 A1 1.91063 -0.00962 0.00000 -0.03272 -0.03266 1.87798 A2 1.91063 0.00319 0.00000 0.01081 0.01082 1.92145 A3 1.91063 0.00319 0.00000 0.01081 0.01082 1.92145 A4 1.91063 0.00332 0.00000 0.01156 0.01163 1.92226 A5 1.91063 0.00332 0.00000 0.01156 0.01163 1.92226 A6 1.91063 -0.00340 0.00000 -0.01204 -0.01209 1.89855 A7 2.09440 -0.03611 0.00000 -0.08749 -0.08749 2.00690 A8 2.09440 0.02375 0.00000 0.05753 0.05753 2.15193 A9 2.09440 0.01237 0.00000 0.02996 0.02996 2.12436 A10 2.09440 -0.04940 0.00000 -0.16900 -0.16900 1.92540 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00013 0.00000 0.00075 0.00071 -1.04649 D4 2.09440 0.00013 0.00000 0.00075 0.00071 2.09510 D5 1.04720 -0.00013 0.00000 -0.00075 -0.00071 1.04649 D6 -2.09440 -0.00013 0.00000 -0.00075 -0.00071 -2.09510 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.097106 0.000450 NO RMS Force 0.031842 0.000300 NO Maximum Displacement 0.309969 0.001800 NO RMS Displacement 0.105266 0.001200 NO Predicted change in Energy=-2.995255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024104 0.000000 0.049956 2 6 0 -0.003166 0.000000 1.562490 3 8 0 1.265589 0.000000 2.181848 4 1 0 1.166313 0.000000 3.175971 5 8 0 -1.040971 0.000000 2.217638 6 1 0 -1.007514 0.000000 -0.297886 7 1 0 0.544769 0.888784 -0.316258 8 1 0 0.544769 -0.888784 -0.316258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512780 0.000000 3 O 2.467032 1.411858 0.000000 4 H 3.328155 1.992738 0.999068 0.000000 5 O 2.415209 1.227297 2.306837 2.406347 0.000000 6 H 1.088683 2.114169 3.363937 4.097951 2.515746 7 H 1.093225 2.149387 2.747736 3.656764 3.118516 8 H 1.093225 2.149387 2.747736 3.656764 3.118516 6 7 8 6 H 0.000000 7 H 1.788815 0.000000 8 H 1.788815 1.777568 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116764 -0.884166 0.000000 2 6 0 -0.000000 0.136295 0.000000 3 8 0 -1.303508 -0.406117 0.000000 4 1 0 -1.983724 0.325624 0.000000 5 8 0 0.194605 1.348066 0.000000 6 1 0 2.059783 -0.340156 0.000000 7 1 0 1.047286 -1.516919 0.888784 8 1 0 1.047286 -1.516919 -0.888784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9674452 8.9847792 5.0974344 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5449975822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.93D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999209 0.000000 0.000000 0.039768 Ang= 4.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=4211185. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.076835983 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0099 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 0.006783891 0.000000000 0.008874449 2 6 -0.007215642 -0.000000000 0.039204497 3 8 -0.022725306 0.000000000 -0.007712634 4 1 -0.007828488 0.000000000 -0.023636146 5 8 0.028073229 -0.000000000 -0.013521630 6 1 -0.000316980 -0.000000000 -0.000553913 7 1 0.001614648 -0.000247687 -0.001327312 8 1 0.001614648 0.000247687 -0.001327312 ------------------------------------------------------------------- Cartesian Forces: Max 0.039204497 RMS 0.012731065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041208941 RMS 0.012667599 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-02 DEPred=-3.00D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.00369 0.07161 0.07398 Eigenvalues --- 0.15748 0.16000 0.16000 0.17231 0.24117 Eigenvalues --- 0.25093 0.28906 0.29472 0.34811 0.34813 Eigenvalues --- 0.34837 0.39778 0.75109 RFO step: Lambda=-1.27009271D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.49498. Iteration 1 RMS(Cart)= 0.05854675 RMS(Int)= 0.00105893 Iteration 2 RMS(Cart)= 0.00113506 RMS(Int)= 0.00005821 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005821 ClnCor: largest displacement from symmetrization is 3.18D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85874 -0.00549 -0.02546 0.02001 -0.00545 2.85329 R2 2.05731 0.00048 -0.00123 0.00425 0.00302 2.06034 R3 2.06590 0.00101 0.00302 -0.00109 0.00193 2.06783 R4 2.06590 0.00101 0.00302 -0.00109 0.00193 2.06783 R5 2.66803 -0.04121 -0.08245 -0.03823 -0.12068 2.54735 R6 2.31926 -0.03096 -0.04462 0.00572 -0.03890 2.28035 R7 1.88797 -0.02274 -0.04764 -0.00261 -0.05025 1.83771 A1 1.87798 0.00064 -0.01616 0.04959 0.03329 1.91127 A2 1.92145 0.00101 0.00536 -0.00599 -0.00074 1.92071 A3 1.92145 0.00101 0.00536 -0.00599 -0.00074 1.92071 A4 1.92226 -0.00023 0.00575 -0.01130 -0.00568 1.91658 A5 1.92226 -0.00023 0.00575 -0.01130 -0.00568 1.91658 A6 1.89855 -0.00214 -0.00598 -0.01472 -0.02078 1.87776 A7 2.00690 -0.01625 -0.04331 -0.01003 -0.05334 1.95356 A8 2.15193 0.01225 0.02848 0.01587 0.04434 2.19627 A9 2.12436 0.00401 0.01483 -0.00583 0.00900 2.13335 A10 1.92540 -0.01914 -0.08365 0.02414 -0.05951 1.86588 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04649 0.00069 0.00035 0.01290 0.01327 -1.03322 D4 2.09510 0.00069 0.00035 0.01290 0.01327 2.10838 D5 1.04649 -0.00069 -0.00035 -0.01290 -0.01327 1.03322 D6 -2.09510 -0.00069 -0.00035 -0.01290 -0.01327 -2.10838 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041209 0.000450 NO RMS Force 0.012668 0.000300 NO Maximum Displacement 0.167713 0.001800 NO RMS Displacement 0.058250 0.001200 NO Predicted change in Energy=-6.231286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027686 0.000000 0.076999 2 6 0 -0.009957 0.000000 1.586426 3 8 0 1.227554 -0.000000 2.120905 4 1 0 1.118274 -0.000000 3.087221 5 8 0 -1.005529 0.000000 2.268327 6 1 0 -0.990614 0.000000 -0.312593 7 1 0 0.563239 0.882946 -0.284893 8 1 0 0.563239 -0.882946 -0.284893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509897 0.000000 3 O 2.370071 1.347999 0.000000 4 H 3.201690 1.877576 0.972476 0.000000 5 O 2.422696 1.206712 2.237944 2.276209 0.000000 6 H 1.090283 2.137278 3.292746 4.000767 2.580963 7 H 1.094247 2.147087 2.647408 3.529704 3.124029 8 H 1.094247 2.147087 2.647408 3.529704 3.124029 6 7 8 6 H 0.000000 7 H 1.787406 0.000000 8 H 1.787406 1.765892 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038961 -0.942653 0.000000 2 6 0 0.000000 0.152950 -0.000000 3 8 0 -1.253778 -0.342169 -0.000000 4 1 0 -1.858579 0.419359 -0.000000 5 8 0 0.223691 1.338747 -0.000000 6 1 0 2.035199 -0.499678 0.000000 7 1 0 0.915152 -1.577046 0.882946 8 1 0 0.915152 -1.577046 -0.882946 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4161795 9.3930435 5.3237338 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0568020480 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.48D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999703 0.000000 0.000000 0.024364 Ang= 2.79 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=4211185. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081626734 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0087 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 0.000096670 0.000000000 0.000615759 2 6 -0.002571629 -0.000000000 -0.004369747 3 8 0.010161212 0.000000000 -0.002236664 4 1 -0.001790706 0.000000000 0.002385460 5 8 -0.007040108 0.000000000 0.003606130 6 1 -0.000023484 -0.000000000 0.000450555 7 1 0.000584023 0.000150012 -0.000225746 8 1 0.000584023 -0.000150012 -0.000225746 ------------------------------------------------------------------- Cartesian Forces: Max 0.010161212 RMS 0.002935745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846080 RMS 0.002463519 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-03 DEPred=-6.23D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1433D-01 Trust test= 7.69D-01 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07136 0.07172 Eigenvalues --- 0.15919 0.16000 0.16000 0.17470 0.24516 Eigenvalues --- 0.25083 0.28934 0.34792 0.34813 0.34830 Eigenvalues --- 0.36126 0.42276 0.80450 RFO step: Lambda=-2.93663439D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08095. Iteration 1 RMS(Cart)= 0.00689922 RMS(Int)= 0.00004595 Iteration 2 RMS(Cart)= 0.00007351 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 ClnCor: largest displacement from symmetrization is 9.61D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85329 -0.00058 0.00044 -0.00309 -0.00265 2.85064 R2 2.06034 -0.00014 -0.00024 -0.00015 -0.00040 2.05994 R3 2.06783 0.00048 -0.00016 0.00150 0.00135 2.06918 R4 2.06783 0.00048 -0.00016 0.00150 0.00135 2.06918 R5 2.54735 0.00774 0.00977 0.01010 0.01986 2.56721 R6 2.28035 0.00785 0.00315 0.00639 0.00953 2.28989 R7 1.83771 0.00257 0.00407 0.00100 0.00507 1.84278 A1 1.91127 -0.00056 -0.00270 0.00002 -0.00266 1.90861 A2 1.92071 0.00015 0.00006 0.00061 0.00068 1.92139 A3 1.92071 0.00015 0.00006 0.00061 0.00068 1.92139 A4 1.91658 0.00032 0.00046 0.00248 0.00295 1.91953 A5 1.91658 0.00032 0.00046 0.00248 0.00295 1.91953 A6 1.87776 -0.00036 0.00168 -0.00624 -0.00455 1.87321 A7 1.95356 -0.00279 0.00432 -0.01635 -0.01203 1.94153 A8 2.19627 0.00025 -0.00359 0.00570 0.00211 2.19838 A9 2.13335 0.00254 -0.00073 0.01065 0.00992 2.14327 A10 1.86588 -0.00278 0.00482 -0.02622 -0.02140 1.84448 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03322 0.00013 -0.00107 0.00346 0.00238 -1.03084 D4 2.10838 0.00013 -0.00107 0.00346 0.00238 2.11076 D5 1.03322 -0.00013 0.00107 -0.00346 -0.00238 1.03084 D6 -2.10838 -0.00013 0.00107 -0.00346 -0.00238 -2.11076 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007846 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.018816 0.001800 NO RMS Displacement 0.006936 0.001200 NO Predicted change in Energy=-1.868123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027446 0.000000 0.079007 2 6 0 -0.014521 0.000000 1.586917 3 8 0 1.237511 0.000000 2.114144 4 1 0 1.116055 0.000000 3.081709 5 8 0 -1.014791 -0.000000 2.270888 6 1 0 -0.990569 -0.000000 -0.310739 7 1 0 0.566381 0.882047 -0.282213 8 1 0 0.566381 -0.882047 -0.282213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508494 0.000000 3 O 2.367708 1.358511 0.000000 4 H 3.193946 1.874194 0.975158 0.000000 5 O 2.427055 1.211757 2.257749 2.279897 0.000000 6 H 1.090072 2.133956 3.293084 3.993315 2.581740 7 H 1.094960 2.146882 2.640256 3.520812 3.129926 8 H 1.094960 2.146882 2.640256 3.520812 3.129926 6 7 8 6 H 0.000000 7 H 1.789669 0.000000 8 H 1.789669 1.764095 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049386 -0.927186 0.000000 2 6 0 0.000000 0.156485 0.000000 3 8 0 -1.252016 -0.370779 0.000000 4 1 0 -1.859313 0.392191 0.000000 5 8 0 0.209646 1.349969 0.000000 6 1 0 2.039534 -0.471264 0.000000 7 1 0 0.931212 -1.565124 0.882047 8 1 0 0.931212 -1.565124 -0.882047 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2327253 9.4291635 5.2945479 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6875345603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.52D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.000000 0.000000 -0.007283 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. 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) = -229.081770188 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0089 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 -0.000352371 0.000000000 0.000003474 2 6 -0.002288934 0.000000000 -0.000683031 3 8 -0.001115485 0.000000000 0.000601193 4 1 0.000408952 0.000000000 0.000789653 5 8 0.003266536 0.000000000 -0.000685439 6 1 0.000027164 -0.000000000 -0.000205541 7 1 0.000027069 0.000021558 0.000089846 8 1 0.000027069 -0.000021558 0.000089846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266536 RMS 0.000899724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083327 RMS 0.000828093 Search for a local minimum. Step number 4 out of a maximum of 35 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 4 DE= -1.43D-04 DEPred=-1.87D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.6499D-01 1.0802D-01 Trust test= 7.68D-01 RLast= 3.60D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07044 0.07142 Eigenvalues --- 0.15709 0.15998 0.16000 0.17632 0.23416 Eigenvalues --- 0.27921 0.30126 0.34774 0.34813 0.34842 Eigenvalues --- 0.36763 0.41920 0.91675 RFO step: Lambda=-1.83449804D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.18049. Iteration 1 RMS(Cart)= 0.00234653 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85064 0.00001 0.00048 -0.00066 -0.00018 2.85046 R2 2.05994 0.00005 0.00007 0.00001 0.00008 2.06001 R3 2.06918 0.00000 -0.00024 0.00031 0.00007 2.06924 R4 2.06918 0.00000 -0.00024 0.00031 0.00007 2.06924 R5 2.56721 -0.00011 -0.00359 0.00418 0.00060 2.56781 R6 2.28989 -0.00308 -0.00172 -0.00129 -0.00301 2.28688 R7 1.84278 0.00073 -0.00091 0.00254 0.00162 1.84441 A1 1.90861 0.00037 0.00048 0.00114 0.00162 1.91022 A2 1.92139 -0.00018 -0.00012 -0.00082 -0.00094 1.92045 A3 1.92139 -0.00018 -0.00012 -0.00082 -0.00094 1.92045 A4 1.91953 -0.00005 -0.00053 0.00067 0.00014 1.91967 A5 1.91953 -0.00005 -0.00053 0.00067 0.00014 1.91967 A6 1.87321 0.00008 0.00082 -0.00089 -0.00006 1.87315 A7 1.94153 0.00107 0.00217 0.00078 0.00295 1.94448 A8 2.19838 0.00093 -0.00038 0.00340 0.00302 2.20140 A9 2.14327 -0.00200 -0.00179 -0.00418 -0.00597 2.13730 A10 1.84448 0.00093 0.00386 -0.00015 0.00371 1.84819 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03084 0.00006 -0.00043 0.00104 0.00061 -1.03022 D4 2.11076 0.00006 -0.00043 0.00104 0.00061 2.11137 D5 1.03084 -0.00006 0.00043 -0.00104 -0.00061 1.03022 D6 -2.11076 -0.00006 0.00043 -0.00104 -0.00061 -2.11137 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.006790 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-1.631232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026510 0.000000 0.077765 2 6 0 -0.014666 0.000000 1.585603 3 8 0 1.236374 0.000000 2.115993 4 1 0 1.116054 0.000000 3.084565 5 8 0 -1.011197 0.000000 2.272205 6 1 0 -0.991116 0.000000 -0.313109 7 1 0 0.565968 0.882055 -0.282761 8 1 0 0.565968 -0.882055 -0.282761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508400 0.000000 3 O 2.370262 1.358828 0.000000 4 H 3.198117 1.877609 0.976017 0.000000 5 O 2.427427 1.210164 2.252993 2.277087 0.000000 6 H 1.090113 2.135079 3.295792 3.998044 2.585392 7 H 1.094996 2.146146 2.642250 3.524131 3.129429 8 H 1.094996 2.146146 2.642250 3.524131 3.129429 6 7 8 6 H 0.000000 7 H 1.789820 0.000000 8 H 1.789820 1.764110 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060330 -0.917095 -0.000000 2 6 0 0.000000 0.155737 -0.000000 3 8 0 -1.248447 -0.380728 0.000000 4 1 0 -1.864621 0.376199 0.000000 5 8 0 0.193587 1.350317 -0.000000 6 1 0 2.046560 -0.452665 -0.000000 7 1 0 0.947478 -1.556047 0.882055 8 1 0 0.947478 -1.556047 -0.882055 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2762130 9.4052489 5.2966170 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7182449569 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.51D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.000000 0.000000 -0.004986 Ang= -0.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. 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) = -229.081786347 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0089 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 0.000055297 0.000000000 0.000118264 2 6 -0.000186648 0.000000000 0.000050276 3 8 -0.000016258 0.000000000 0.000132025 4 1 -0.000027928 -0.000000000 -0.000304068 5 8 0.000157555 0.000000000 -0.000030619 6 1 0.000024880 -0.000000000 -0.000041207 7 1 -0.000003449 -0.000008185 0.000037664 8 1 -0.000003449 0.000008185 0.000037664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304068 RMS 0.000090465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298353 RMS 0.000100849 Search for a local minimum. Step number 5 out of a maximum of 35 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= -1.62D-05 DEPred=-1.63D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 8.6499D-01 2.7696D-02 Trust test= 9.91D-01 RLast= 9.23D-03 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.06931 0.07133 Eigenvalues --- 0.15414 0.15939 0.16000 0.17375 0.22019 Eigenvalues --- 0.27675 0.30938 0.34789 0.34813 0.34837 Eigenvalues --- 0.37046 0.46511 0.89207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.37297470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01609 -0.01609 Iteration 1 RMS(Cart)= 0.00084705 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.99D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85046 -0.00015 -0.00000 -0.00048 -0.00048 2.84998 R2 2.06001 -0.00001 0.00000 -0.00001 -0.00001 2.06000 R3 2.06924 -0.00002 0.00000 -0.00004 -0.00004 2.06920 R4 2.06924 -0.00002 0.00000 -0.00004 -0.00004 2.06920 R5 2.56781 -0.00011 0.00001 -0.00008 -0.00007 2.56774 R6 2.28688 -0.00015 -0.00005 -0.00016 -0.00021 2.28667 R7 1.84441 -0.00030 0.00003 -0.00061 -0.00059 1.84382 A1 1.91022 0.00009 0.00003 0.00087 0.00090 1.91112 A2 1.92045 -0.00006 -0.00002 -0.00044 -0.00046 1.91999 A3 1.92045 -0.00006 -0.00002 -0.00044 -0.00046 1.91999 A4 1.91967 -0.00001 0.00000 0.00004 0.00004 1.91971 A5 1.91967 -0.00001 0.00000 0.00004 0.00004 1.91971 A6 1.87315 0.00003 -0.00000 -0.00008 -0.00008 1.87307 A7 1.94448 -0.00021 0.00005 -0.00088 -0.00084 1.94365 A8 2.20140 0.00018 0.00005 0.00084 0.00089 2.20228 A9 2.13730 0.00003 -0.00010 0.00005 -0.00005 2.13725 A10 1.84819 -0.00012 0.00006 -0.00059 -0.00053 1.84766 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03022 0.00002 0.00001 0.00032 0.00033 -1.02990 D4 2.11137 0.00002 0.00001 0.00032 0.00033 2.11170 D5 1.03022 -0.00002 -0.00001 -0.00032 -0.00033 1.02990 D6 -2.11137 -0.00002 -0.00001 -0.00032 -0.00033 -2.11170 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-4.186385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026322 0.000000 0.078050 2 6 0 -0.015132 0.000000 1.585626 3 8 0 1.236216 -0.000000 2.115189 4 1 0 1.116047 -0.000000 3.083467 5 8 0 -1.011091 0.000000 2.272860 6 1 0 -0.990874 0.000000 -0.313925 7 1 0 0.566203 0.882011 -0.281885 8 1 0 0.566203 -0.882011 -0.281885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369342 1.358789 0.000000 4 H 3.196879 1.876991 0.975707 0.000000 5 O 2.427636 1.210052 2.252832 2.276357 0.000000 6 H 1.090106 2.135501 3.295531 3.997673 2.586864 7 H 1.094974 2.145574 2.640611 3.522196 3.129300 8 H 1.094974 2.145574 2.640611 3.522196 3.129300 6 7 8 6 H 0.000000 7 H 1.789821 0.000000 8 H 1.789821 1.764022 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061586 -0.915236 0.000000 2 6 0 0.000000 0.155997 0.000000 3 8 0 -1.247241 -0.383167 -0.000000 4 1 0 -1.864462 0.372506 -0.000000 5 8 0 0.190911 1.350894 0.000000 6 1 0 2.047605 -0.450371 0.000000 7 1 0 0.948990 -1.554256 0.882011 8 1 0 0.948990 -1.554256 -0.882011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2775407 9.4086622 5.2979750 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7321849299 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.50D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000877 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. 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) = -229.081786793 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0089 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 0.000018948 0.000000000 -0.000004910 2 6 -0.000038998 0.000000000 -0.000014788 3 8 0.000028464 -0.000000000 -0.000003602 4 1 0.000005498 0.000000000 0.000004826 5 8 -0.000009265 -0.000000000 0.000017791 6 1 0.000008638 0.000000000 -0.000009109 7 1 -0.000006643 0.000000939 0.000004896 8 1 -0.000006643 -0.000000939 0.000004896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038998 RMS 0.000012412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035713 RMS 0.000013029 Search for a local minimum. Step number 6 out of a maximum of 35 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= -4.46D-07 DEPred=-4.19D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.02D-03 DXMaxT set to 5.14D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.06922 0.07129 Eigenvalues --- 0.14297 0.15924 0.16000 0.17602 0.20646 Eigenvalues --- 0.27760 0.30964 0.34761 0.34813 0.34853 Eigenvalues --- 0.36877 0.48213 0.90759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.54638938D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11674 -0.11209 -0.00464 Iteration 1 RMS(Cart)= 0.00014463 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.84D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 -0.00006 0.00005 -0.00000 2.84998 R2 2.06000 -0.00000 -0.00000 -0.00001 -0.00001 2.05999 R3 2.06920 -0.00000 -0.00000 -0.00001 -0.00001 2.06919 R4 2.06920 -0.00000 -0.00000 -0.00001 -0.00001 2.06919 R5 2.56774 0.00003 -0.00001 0.00010 0.00010 2.56784 R6 2.28667 0.00002 -0.00004 0.00004 -0.00000 2.28667 R7 1.84382 0.00000 -0.00006 0.00006 -0.00000 1.84382 A1 1.91112 0.00002 0.00011 0.00004 0.00015 1.91127 A2 1.91999 -0.00001 -0.00006 -0.00000 -0.00006 1.91993 A3 1.91999 -0.00001 -0.00006 -0.00000 -0.00006 1.91993 A4 1.91971 -0.00001 0.00001 -0.00004 -0.00004 1.91968 A5 1.91971 -0.00001 0.00001 -0.00004 -0.00004 1.91968 A6 1.87307 0.00001 -0.00001 0.00005 0.00004 1.87311 A7 1.94365 -0.00004 -0.00008 -0.00010 -0.00018 1.94346 A8 2.20228 0.00003 0.00012 0.00006 0.00018 2.20246 A9 2.13725 0.00001 -0.00003 0.00004 0.00001 2.13726 A10 1.84766 0.00001 -0.00004 0.00009 0.00004 1.84770 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02990 -0.00000 0.00004 -0.00003 0.00001 -1.02988 D4 2.11170 -0.00000 0.00004 -0.00003 0.00001 2.11171 D5 1.02990 0.00000 -0.00004 0.00003 -0.00001 1.02988 D6 -2.11170 0.00000 -0.00004 0.00003 -0.00001 -2.11171 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-9.763237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2101 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.499 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0075 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.0075 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9914 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9914 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3188 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3628 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.1816 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.4557 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.0087 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.9913 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.0087 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.9913 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026322 -0.000000 0.078050 2 6 0 -0.015132 -0.000000 1.585626 3 8 0 1.236216 0.000000 2.115189 4 1 0 1.116047 0.000000 3.083467 5 8 0 -1.011091 -0.000000 2.272860 6 1 0 -0.990874 -0.000000 -0.313925 7 1 0 0.566203 0.882011 -0.281885 8 1 0 0.566203 -0.882011 -0.281885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369342 1.358789 0.000000 4 H 3.196879 1.876991 0.975707 0.000000 5 O 2.427636 1.210052 2.252832 2.276357 0.000000 6 H 1.090106 2.135501 3.295531 3.997673 2.586864 7 H 1.094974 2.145574 2.640611 3.522196 3.129300 8 H 1.094974 2.145574 2.640611 3.522196 3.129300 6 7 8 6 H 0.000000 7 H 1.789821 0.000000 8 H 1.789821 1.764022 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061586 -0.915236 0.000000 2 6 0 0.000000 0.155997 0.000000 3 8 0 -1.247241 -0.383167 0.000000 4 1 0 -1.864462 0.372506 0.000000 5 8 0 0.190911 1.350894 0.000000 6 1 0 2.047605 -0.450371 0.000000 7 1 0 0.948990 -1.554256 0.882011 8 1 0 0.948990 -1.554256 -0.882011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2775407 9.4086622 5.2979750 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19566 -19.13906 -10.32364 -10.20059 -1.10413 Alpha occ. eigenvalues -- -1.01391 -0.75836 -0.60950 -0.48839 -0.47479 Alpha occ. eigenvalues -- -0.46708 -0.41244 -0.39321 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27542 Alpha virt. eigenvalues -- 0.00979 0.07428 0.11543 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21389 0.28871 0.33189 0.52252 0.54094 Alpha virt. eigenvalues -- 0.58308 0.60384 0.62029 0.67078 0.76111 Alpha virt. eigenvalues -- 0.78799 0.84539 0.85658 0.88993 0.92982 Alpha virt. eigenvalues -- 0.93347 0.96983 1.03403 1.06734 1.08911 Alpha virt. eigenvalues -- 1.33330 1.37581 1.40080 1.48757 1.57541 Alpha virt. eigenvalues -- 1.71397 1.73758 1.79818 1.80195 1.83971 Alpha virt. eigenvalues -- 1.89527 1.97667 2.04433 2.18810 2.21127 Alpha virt. eigenvalues -- 2.31623 2.43725 2.45780 2.64013 2.68709 Alpha virt. eigenvalues -- 2.81050 2.95241 3.06368 3.78760 4.01774 Alpha virt. eigenvalues -- 4.14425 4.43017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260574 0.348075 -0.104483 0.010929 -0.075643 0.364758 2 C 0.348075 4.293604 0.269308 -0.005227 0.602452 -0.026019 3 O -0.104483 0.269308 8.256977 0.213970 -0.088029 0.003294 4 H 0.010929 -0.005227 0.213970 0.361100 0.011824 -0.000320 5 O -0.075643 0.602452 -0.088029 0.011824 7.995039 0.002811 6 H 0.364758 -0.026019 0.003294 -0.000320 0.002811 0.513636 7 H 0.355550 -0.018993 0.002578 -0.000330 0.001144 -0.022193 8 H 0.355550 -0.018993 0.002578 -0.000330 0.001144 -0.022193 7 8 1 C 0.355550 0.355550 2 C -0.018993 -0.018993 3 O 0.002578 0.002578 4 H -0.000330 -0.000330 5 O 0.001144 0.001144 6 H -0.022193 -0.022193 7 H 0.520503 -0.024178 8 H -0.024178 0.520503 Mulliken charges: 1 1 C -0.515310 2 C 0.555794 3 O -0.556192 4 H 0.408385 5 O -0.450742 6 H 0.186225 7 H 0.185920 8 H 0.185920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042755 2 C 0.555794 3 O -0.147807 5 O -0.450742 Electronic spatial extent (au): = 253.6891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4018 Y= -1.5266 Z= 0.0000 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8189 YY= -26.6435 ZZ= -22.6901 XY= -3.7069 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2319 YY= -3.5927 ZZ= 0.3607 XY= -3.7069 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1981 YYY= -3.1675 ZZZ= 0.0000 XYY= -1.6515 XXY= 5.2364 XXZ= 0.0000 XZZ= -1.2553 YZZ= 0.3607 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2625 YYYY= -138.6051 ZZZZ= -25.1725 XXXY= 5.6563 XXXZ= 0.0000 YYYX= 10.3043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.8814 XXZZ= -28.6950 YYZZ= -24.3651 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.2061 N-N= 1.207321849299D+02 E-N=-7.784192257063D+02 KE= 2.270708473031D+02 Symmetry A' KE= 2.167864771726D+02 Symmetry A" KE= 1.028437013049D+01 B after Tr= 0.091333 -0.000000 -0.008697 Rot= 0.999816 0.000000 0.019163 0.000000 Ang= 2.20 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 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50814577 B2=1.35878945 B3=0.97570653 B4=1.21005209 B5=1.09010611 B6=1.09497405 B7=1.09497405 A1=111.36275197 A2=105.86321041 A3=126.18158024 A4=109.49904869 A5=110.00751326 A6=110.00751326 D1=180. D2=180. D3=180. D4=-59.0086668 D5=59.0086668 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\14-Aug-2023 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 acetic acid\\ 0,1\C,0.0263216315,0.,0.0780502521\C,-0.0151316724,0.,1.585626214\O,1. 2362162592,0.,2.1151893534\H,1.1160469461,0.,3.0834674949\O,-1.0110911 848,0.,2.2728603179\H,-0.9908740492,0.,-0.3139245959\H,0.5662029455,0. 8820109409,-0.2818845183\H,0.5662029455,-0.8820109409,-0.2818845183\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-229.0817868\RMSD=1.466e-09\RMSF =1.241e-05\Dipole=0.5435278,0.,-0.3004996\Quadrupole=-3.0036444,0.2682 066,2.7354378,0.,2.4077448,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 08:43:59 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-1704971/61826/Gau-462718.chk" ------------------ C2H4O2 acetic acid ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0263216315,0.,0.0780502521 C,0,-0.0151316724,0.,1.585626214 O,0,1.2362162592,0.,2.1151893534 H,0,1.1160469461,0.,3.0834674949 O,0,-1.0110911848,0.,2.2728603179 H,0,-0.9908740492,0.,-0.3139245959 H,0,0.5662029455,0.8820109409,-0.2818845183 H,0,0.5662029455,-0.8820109409,-0.2818845183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3588 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.499 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0075 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.0075 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9914 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9914 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.3188 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3628 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 126.1816 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.4557 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.8632 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -59.0087 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 120.9913 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.0087 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.9913 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 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 0.026322 0.000000 0.078050 2 6 0 -0.015132 0.000000 1.585626 3 8 0 1.236216 0.000000 2.115189 4 1 0 1.116047 0.000000 3.083467 5 8 0 -1.011091 0.000000 2.272860 6 1 0 -0.990874 0.000000 -0.313925 7 1 0 0.566203 0.882011 -0.281885 8 1 0 0.566203 -0.882011 -0.281885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369342 1.358789 0.000000 4 H 3.196879 1.876991 0.975707 0.000000 5 O 2.427636 1.210052 2.252832 2.276357 0.000000 6 H 1.090106 2.135501 3.295531 3.997673 2.586864 7 H 1.094974 2.145574 2.640611 3.522196 3.129300 8 H 1.094974 2.145574 2.640611 3.522196 3.129300 6 7 8 6 H 0.000000 7 H 1.789821 0.000000 8 H 1.789821 1.764022 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061586 -0.915236 0.000000 2 6 0 -0.000000 0.155997 -0.000000 3 8 0 -1.247241 -0.383167 0.000000 4 1 0 -1.864462 0.372506 0.000000 5 8 0 0.190911 1.350894 -0.000000 6 1 0 2.047605 -0.450371 -0.000000 7 1 0 0.948990 -1.554256 0.882011 8 1 0 0.948990 -1.554256 -0.882011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2775407 9.4086622 5.2979750 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7321849299 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 68 RedAO= T EigKep= 4.50D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61826/Gau-462718.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. 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) = -229.081786793 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=4214637. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.47D-15 4.17D-09 XBig12= 2.43D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.47D-15 4.17D-09 XBig12= 2.90D+00 5.72D-01. 24 vectors produced by pass 2 Test12= 3.47D-15 4.17D-09 XBig12= 4.40D-02 5.38D-02. 24 vectors produced by pass 3 Test12= 3.47D-15 4.17D-09 XBig12= 1.39D-04 2.42D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 4.17D-09 XBig12= 1.65D-07 7.45D-05. 11 vectors produced by pass 5 Test12= 3.47D-15 4.17D-09 XBig12= 1.40D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 3.47D-15 4.17D-09 XBig12= 1.10D-13 7.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19566 -19.13906 -10.32364 -10.20059 -1.10413 Alpha occ. eigenvalues -- -1.01391 -0.75836 -0.60950 -0.48839 -0.47479 Alpha occ. eigenvalues -- -0.46708 -0.41244 -0.39321 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27542 Alpha virt. eigenvalues -- 0.00979 0.07428 0.11543 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21389 0.28871 0.33189 0.52252 0.54094 Alpha virt. eigenvalues -- 0.58308 0.60384 0.62029 0.67078 0.76111 Alpha virt. eigenvalues -- 0.78799 0.84539 0.85658 0.88993 0.92982 Alpha virt. eigenvalues -- 0.93347 0.96983 1.03403 1.06734 1.08911 Alpha virt. eigenvalues -- 1.33330 1.37581 1.40080 1.48757 1.57541 Alpha virt. eigenvalues -- 1.71397 1.73758 1.79818 1.80195 1.83971 Alpha virt. eigenvalues -- 1.89527 1.97667 2.04433 2.18810 2.21127 Alpha virt. eigenvalues -- 2.31623 2.43725 2.45780 2.64013 2.68709 Alpha virt. eigenvalues -- 2.81050 2.95241 3.06368 3.78760 4.01774 Alpha virt. eigenvalues -- 4.14425 4.43017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260575 0.348075 -0.104483 0.010929 -0.075643 0.364758 2 C 0.348075 4.293603 0.269308 -0.005227 0.602452 -0.026019 3 O -0.104483 0.269308 8.256977 0.213970 -0.088029 0.003294 4 H 0.010929 -0.005227 0.213970 0.361100 0.011824 -0.000320 5 O -0.075643 0.602452 -0.088029 0.011824 7.995039 0.002811 6 H 0.364758 -0.026019 0.003294 -0.000320 0.002811 0.513636 7 H 0.355550 -0.018993 0.002578 -0.000330 0.001144 -0.022193 8 H 0.355550 -0.018993 0.002578 -0.000330 0.001144 -0.022193 7 8 1 C 0.355550 0.355550 2 C -0.018993 -0.018993 3 O 0.002578 0.002578 4 H -0.000330 -0.000330 5 O 0.001144 0.001144 6 H -0.022193 -0.022193 7 H 0.520503 -0.024178 8 H -0.024178 0.520503 Mulliken charges: 1 1 C -0.515310 2 C 0.555794 3 O -0.556192 4 H 0.408385 5 O -0.450742 6 H 0.186225 7 H 0.185920 8 H 0.185920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042755 2 C 0.555794 3 O -0.147807 5 O -0.450742 APT charges: 1 1 C -0.061362 2 C 1.097047 3 O -0.686487 4 H 0.275684 5 O -0.699815 6 H 0.021775 7 H 0.026579 8 H 0.026579 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013570 2 C 1.097047 3 O -0.410803 5 O -0.699815 Electronic spatial extent (au): = 253.6891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4018 Y= -1.5266 Z= 0.0000 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8189 YY= -26.6435 ZZ= -22.6901 XY= -3.7069 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2319 YY= -3.5927 ZZ= 0.3607 XY= -3.7069 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1981 YYY= -3.1675 ZZZ= 0.0000 XYY= -1.6515 XXY= 5.2364 XXZ= 0.0000 XZZ= -1.2553 YZZ= 0.3607 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2625 YYYY= -138.6051 ZZZZ= -25.1725 XXXY= 5.6563 XXXZ= 0.0000 YYYX= 10.3043 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8814 XXZZ= -28.6950 YYZZ= -24.3651 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.2061 N-N= 1.207321849299D+02 E-N=-7.784192259575D+02 KE= 2.270708473913D+02 Symmetry A' KE= 2.167864772259D+02 Symmetry A" KE= 1.028437016536D+01 Exact polarizability: 29.911 -0.794 30.834 -0.000 0.000 18.684 Approx polarizability: 38.559 4.061 48.608 0.000 -0.000 25.457 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 --- -2.8742 -1.6658 0.0012 0.0013 0.0016 3.2364 Low frequencies --- 77.5543 419.8303 545.8653 Diagonal vibrational polarizability: 10.0494281 3.1066734 11.0932106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 77.5525 419.8303 545.8653 Red. masses -- 1.0856 2.9102 1.6654 Frc consts -- 0.0038 0.3022 0.2924 IR Inten -- 0.6122 4.3870 19.5042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.16 -0.11 -0.00 0.00 -0.00 -0.01 2 6 0.00 0.00 0.01 0.08 0.13 -0.00 0.00 0.00 0.23 3 8 0.00 -0.00 0.05 0.19 -0.11 0.00 0.00 0.00 -0.02 4 1 0.00 -0.00 -0.01 -0.03 -0.30 0.00 0.00 0.00 -0.72 5 8 -0.00 0.00 -0.05 -0.08 0.16 0.00 -0.00 0.00 -0.06 6 1 0.00 -0.00 0.53 0.05 -0.56 -0.00 0.00 -0.00 -0.27 7 1 -0.33 -0.38 -0.32 -0.47 -0.07 -0.01 0.31 -0.24 -0.15 8 1 0.33 0.38 -0.32 -0.47 -0.07 0.01 -0.31 0.24 -0.15 4 5 6 A' A" A' Frequencies -- 582.0687 688.3757 866.3901 Red. masses -- 4.2320 1.4280 3.8507 Frc consts -- 0.8448 0.3987 1.7030 IR Inten -- 42.4386 110.2868 2.6325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.20 -0.00 -0.00 -0.00 0.04 -0.23 0.22 -0.00 2 6 -0.11 0.08 0.00 -0.00 0.00 0.13 0.04 -0.16 0.00 3 8 -0.05 -0.22 0.00 -0.00 -0.00 -0.10 0.22 0.08 -0.00 4 1 -0.45 -0.55 -0.00 -0.00 -0.00 0.92 0.50 0.31 0.00 5 8 0.32 0.00 -0.00 0.00 0.00 -0.06 -0.06 -0.19 -0.00 6 1 -0.23 0.32 -0.00 -0.00 -0.00 -0.10 -0.28 0.30 -0.00 7 1 -0.11 0.19 -0.00 0.15 -0.16 -0.07 -0.27 0.23 -0.00 8 1 -0.11 0.19 0.00 -0.15 0.16 -0.07 -0.27 0.23 0.00 7 8 9 A' A" A' Frequencies -- 1009.5411 1079.9065 1226.2325 Red. masses -- 1.6109 1.7679 1.9595 Frc consts -- 0.9673 1.2148 1.7360 IR Inten -- 60.3041 9.1742 213.6828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.00 -0.00 -0.00 -0.17 -0.09 -0.04 -0.00 2 6 -0.08 0.02 -0.00 -0.00 0.00 0.20 0.16 -0.01 -0.00 3 8 0.11 0.04 0.00 0.00 0.00 -0.03 -0.11 -0.13 0.00 4 1 -0.15 -0.17 -0.00 -0.00 -0.00 0.01 0.65 0.52 -0.00 5 8 -0.01 0.04 0.00 -0.00 0.00 -0.04 0.01 0.10 -0.00 6 1 -0.40 0.53 -0.00 -0.00 0.00 0.35 -0.26 0.32 0.00 7 1 0.46 -0.13 0.07 -0.38 0.49 0.16 0.14 0.05 0.08 8 1 0.46 -0.13 -0.07 0.38 -0.49 0.16 0.14 0.05 -0.08 10 11 12 A' A' A' Frequencies -- 1364.3878 1434.1802 1500.9941 Red. masses -- 1.7830 1.5497 1.0529 Frc consts -- 1.9556 1.8780 1.3976 IR Inten -- 27.0480 54.4854 13.8193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.00 -0.13 0.11 -0.00 -0.04 -0.03 -0.00 2 6 0.24 -0.01 -0.00 0.13 -0.00 0.00 -0.03 0.01 -0.00 3 8 -0.06 0.05 0.00 -0.03 0.02 0.00 0.01 -0.00 0.00 4 1 -0.58 -0.41 -0.00 -0.21 -0.15 0.00 0.03 0.02 0.00 5 8 -0.04 -0.04 0.00 -0.02 -0.02 -0.00 0.00 -0.02 0.00 6 1 -0.20 0.38 -0.00 0.14 -0.46 0.00 0.15 -0.40 0.00 7 1 -0.18 0.25 0.18 0.46 -0.27 -0.19 0.24 0.46 0.38 8 1 -0.18 0.25 -0.18 0.46 -0.27 0.19 0.24 0.46 -0.38 13 14 15 A" A' A' Frequencies -- 1505.2730 1858.0160 3072.8121 Red. masses -- 1.0460 9.2005 1.0373 Frc consts -- 1.3963 18.7138 5.7708 IR Inten -- 8.5892 286.3902 2.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.02 0.05 -0.00 2 6 0.00 -0.00 -0.02 0.05 0.69 0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 -0.02 -0.06 -0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 0.01 0.36 0.28 -0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.06 -0.42 -0.00 -0.00 -0.00 -0.00 6 1 -0.00 0.00 0.73 -0.09 0.23 -0.00 0.36 0.18 -0.00 7 1 0.48 0.04 0.06 0.04 -0.14 -0.07 -0.07 -0.37 0.53 8 1 -0.48 -0.04 0.06 0.04 -0.14 0.07 -0.07 -0.37 -0.53 16 17 18 A" A' A' Frequencies -- 3134.5114 3186.8802 3686.4362 Red. masses -- 1.1005 1.1032 1.0640 Frc consts -- 6.3707 6.6014 8.5192 IR Inten -- 5.5473 6.1617 40.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.07 -0.06 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.65 0.76 0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.02 0.83 0.39 -0.00 -0.00 -0.00 0.00 7 1 -0.08 -0.42 0.56 0.02 0.15 -0.23 -0.00 -0.00 0.00 8 1 0.08 0.42 0.56 0.02 0.15 0.23 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.029677 191.816983 340.647362 X 0.765573 0.643349 0.000000 Y -0.643349 0.765573 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54124 0.45154 0.25426 Rotational constants (GHZ): 11.27754 9.40866 5.29797 Zero-point vibrational energy 162926.9 (Joules/Mol) 38.94047 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.58 604.04 785.38 837.47 990.42 (Kelvin) 1246.54 1452.50 1553.74 1764.28 1963.05 2063.47 2159.60 2165.75 2673.27 4421.09 4509.86 4585.21 5303.96 Zero-point correction= 0.062056 (Hartree/Particle) Thermal correction to Energy= 0.066602 Thermal correction to Enthalpy= 0.067546 Thermal correction to Gibbs Free Energy= 0.034917 Sum of electronic and zero-point Energies= -229.019731 Sum of electronic and thermal Energies= -229.015185 Sum of electronic and thermal Enthalpies= -229.014241 Sum of electronic and thermal Free Energies= -229.046870 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.793 14.206 68.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.862 Vibrational 40.016 8.245 6.615 Vibration 1 0.599 1.964 3.952 Vibration 2 0.783 1.427 0.893 Vibration 3 0.901 1.149 0.553 Vibration 4 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.869892D-16 -16.060535 -36.980748 Total V=0 0.304108D+13 12.483028 28.743234 Vib (Bot) 0.130021D-27 -27.885987 -64.209858 Vib (Bot) 1 0.265652D+01 0.424314 0.977019 Vib (Bot) 2 0.418293D+00 -0.378520 -0.871574 Vib (Bot) 3 0.288632D+00 -0.539655 -1.242601 Vib (Bot) 4 0.261251D+00 -0.582942 -1.342274 Vib (V=0) 0.454544D+01 0.657576 1.514125 Vib (V=0) 1 0.320317D+01 0.505580 1.164141 Vib (V=0) 2 0.115190D+01 0.061413 0.141409 Vib (V=0) 3 0.107733D+01 0.032348 0.074485 Vib (V=0) 4 0.106414D+01 0.026998 0.062165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.366051D+05 4.563542 10.507944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018947 -0.000000000 -0.000004911 2 6 -0.000038993 0.000000000 -0.000014767 3 8 0.000028456 0.000000000 -0.000003611 4 1 0.000005498 -0.000000000 0.000004827 5 8 -0.000009260 0.000000000 0.000017783 6 1 0.000008637 -0.000000000 -0.000009110 7 1 -0.000006642 0.000000940 0.000004895 8 1 -0.000006642 -0.000000940 0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038993 RMS 0.000012409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035717 RMS 0.000013028 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 --- 0.00039 0.02269 0.04583 0.05784 0.05798 Eigenvalues --- 0.12824 0.13205 0.14292 0.15582 0.21174 Eigenvalues --- 0.25873 0.34066 0.34205 0.34841 0.35724 Eigenvalues --- 0.40683 0.49575 0.89682 Angle between quadratic step and forces= 24.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016582 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.37D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 0.00000 0.00002 0.00002 2.85000 R2 2.06000 -0.00000 0.00000 -0.00001 -0.00001 2.05999 R3 2.06920 -0.00000 0.00000 -0.00002 -0.00002 2.06919 R4 2.06920 -0.00000 0.00000 -0.00002 -0.00002 2.06919 R5 2.56774 0.00003 0.00000 0.00011 0.00011 2.56785 R6 2.28667 0.00002 0.00000 -0.00000 -0.00000 2.28666 R7 1.84382 0.00000 0.00000 0.00000 0.00000 1.84382 A1 1.91112 0.00002 0.00000 0.00016 0.00016 1.91128 A2 1.91999 -0.00001 0.00000 -0.00007 -0.00007 1.91992 A3 1.91999 -0.00001 0.00000 -0.00007 -0.00007 1.91992 A4 1.91971 -0.00001 0.00000 -0.00005 -0.00005 1.91966 A5 1.91971 -0.00001 0.00000 -0.00005 -0.00005 1.91966 A6 1.87307 0.00001 0.00000 0.00008 0.00008 1.87314 A7 1.94365 -0.00004 0.00000 -0.00021 -0.00021 1.94344 A8 2.20228 0.00003 0.00000 0.00019 0.00019 2.20247 A9 2.13725 0.00001 0.00000 0.00002 0.00002 2.13728 A10 1.84766 0.00001 0.00000 0.00007 0.00007 1.84773 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02990 -0.00000 0.00000 -0.00000 -0.00000 -1.02990 D4 2.11170 -0.00000 0.00000 -0.00000 -0.00000 2.11169 D5 1.02990 0.00000 0.00000 0.00000 0.00000 1.02990 D6 -2.11170 0.00000 0.00000 0.00000 0.00000 -2.11169 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.126047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2101 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.499 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0075 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.0075 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9914 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9914 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3188 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3628 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.1816 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.4557 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.0087 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.9913 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.0087 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.9913 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.621066D+00 0.157859D+01 0.526561D+01 x 0.543528D+00 0.138151D+01 0.460822D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.300500D+00 -0.763794D+00 -0.254774D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.264765D+02 0.392342D+01 0.436539D+01 aniso 0.117959D+02 0.174798D+01 0.194489D+01 xx 0.296008D+02 0.438639D+01 0.488052D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.186844D+02 0.276875D+01 0.308065D+01 zx -0.497813D+00 -0.737683D-01 -0.820783D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.311444D+02 0.461512D+01 0.513502D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.15314634 -0.00000000 -0.02783334 6 2.60847419 -0.00000000 -1.47481819 8 4.62841715 -0.00000000 0.11046372 1 6.11988114 -0.00000000 -0.97360288 8 2.83438181 -0.00000000 -3.75029878 1 -1.42515944 0.00000000 -1.35167589 1 0.05151834 -1.66675912 1.19412364 1 0.05151834 1.66675912 1.19412364 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.621066D+00 0.157859D+01 0.526561D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.621066D+00 0.157859D+01 0.526561D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.264765D+02 0.392342D+01 0.436539D+01 aniso 0.117959D+02 0.174798D+01 0.194489D+01 xx 0.303614D+02 0.449910D+01 0.500593D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.186844D+02 0.276875D+01 0.308065D+01 zx -0.918336D+00 -0.136083D+00 -0.151413D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.303838D+02 0.450241D+01 0.500961D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\14-Aug-2023 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O2 acetic acid\\0,1\C,0.0263216315,0.,0.0780502521\C,-0.015131 6724,0.,1.585626214\O,1.2362162592,0.,2.1151893534\H,1.1160469461,0.,3 .0834674949\O,-1.0110911848,0.,2.2728603179\H,-0.9908740492,0.,-0.3139 245959\H,0.5662029455,0.8820109409,-0.2818845183\H,0.5662029455,-0.882 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0864,0.,0.00000911,0.00000664,-0.00000094,-0.00000489,0.00000664,0.000 00094,-0.00000489\\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 08:44:22 2023.