Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485081/Gau-27943.inp" -scrdir="/scratch/webmo-13362/485081/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27944. 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 29-May-2020 ****************************************** -------------------------------------------- #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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 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 1.5 B2 1.5 B3 1.275 B4 1.09 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 0. 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) 1.5 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(3,4) 1.275 estimate D2E/DX2 ! ! R7 R(3,5) 1.09 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(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 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= 33 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 8 0 2.403220 0.000000 1.612500 5 1 0 1.299038 0.000000 3.340000 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 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 O 2.894067 2.405852 1.275000 0.000000 5 H 3.583727 2.252354 1.090000 2.050238 0.000000 6 H 1.090000 2.127933 3.499006 3.959150 4.373581 7 H 1.090000 2.127933 2.870214 2.875026 3.888868 8 H 1.090000 2.127933 2.870214 2.875026 3.888868 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 1.451895 0.537462 -0.000000 2 8 0 0.000000 0.914291 -0.000000 3 6 0 -1.052291 -0.154673 0.000000 4 8 0 -0.712628 -1.383597 0.000000 5 1 0 -2.107335 0.119156 0.000000 6 1 0 2.061745 1.440890 -0.000000 7 1 0 1.674492 -0.051167 0.889981 8 1 0 1.674492 -0.051167 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8003339 5.8041416 4.5628105 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 114.8450484139 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= 6.90D-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) = -229.029776015 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0114 ********************************************************************** 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 -- -19.19038 -19.15965 -10.33892 -10.24700 -1.04656 Alpha occ. eigenvalues -- -0.98514 -0.71490 -0.61190 -0.50728 -0.45686 Alpha occ. eigenvalues -- -0.45641 -0.43107 -0.38456 -0.35037 -0.29401 Alpha occ. eigenvalues -- -0.27966 Alpha virt. eigenvalues -- -0.03191 0.05510 0.11211 0.13279 0.15912 Alpha virt. eigenvalues -- 0.16810 0.20926 0.25662 0.48877 0.51303 Alpha virt. eigenvalues -- 0.51851 0.56479 0.56658 0.63857 0.74801 Alpha virt. eigenvalues -- 0.82185 0.84638 0.84921 0.86791 0.92490 Alpha virt. eigenvalues -- 0.95333 0.96374 1.02826 1.06924 1.15083 Alpha virt. eigenvalues -- 1.23184 1.37959 1.38389 1.47502 1.53300 Alpha virt. eigenvalues -- 1.56466 1.63404 1.73996 1.78175 1.81847 Alpha virt. eigenvalues -- 1.90844 1.96271 2.08766 2.10843 2.18193 Alpha virt. eigenvalues -- 2.21225 2.31505 2.32400 2.52646 2.54016 Alpha virt. eigenvalues -- 2.78523 2.82284 2.89819 3.70482 3.81939 Alpha virt. eigenvalues -- 4.13963 4.24133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887820 0.201166 -0.013171 0.006141 0.003411 0.378238 2 O 0.201166 8.248904 0.221824 -0.063729 -0.047255 -0.023975 3 C -0.013171 0.221824 4.570469 0.489828 0.353726 0.003118 4 O 0.006141 -0.063729 0.489828 8.013585 -0.044939 0.000211 5 H 0.003411 -0.047255 0.353726 -0.044939 0.546068 -0.000026 6 H 0.378238 -0.023975 0.003118 0.000211 -0.000026 0.536004 7 H 0.371024 -0.029112 -0.003900 0.004210 0.000033 -0.034185 8 H 0.371024 -0.029112 -0.003900 0.004210 0.000033 -0.034185 7 8 1 C 0.371024 0.371024 2 O -0.029112 -0.029112 3 C -0.003900 -0.003900 4 O 0.004210 0.004210 5 H 0.000033 0.000033 6 H -0.034185 -0.034185 7 H 0.553037 -0.035171 8 H -0.035171 0.553037 Mulliken charges: 1 1 C -0.205653 2 O -0.478710 3 C 0.382005 4 O -0.409518 5 H 0.188948 6 H 0.174800 7 H 0.174064 8 H 0.174064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317274 2 O -0.478710 3 C 0.570954 4 O -0.409518 Electronic spatial extent (au): = 283.6304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4823 Y= 1.3773 Z= 0.0000 Tot= 1.4593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6960 YY= -28.5203 ZZ= -23.0463 XY= -0.3738 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0582 YY= -5.7661 ZZ= -0.2921 XY= -0.3738 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6801 YYY= 2.9492 ZZZ= -0.0000 XYY= 4.2473 XXY= 3.9031 XXZ= 0.0000 XZZ= -0.2066 YZZ= -1.1933 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.3508 YYYY= -134.8970 ZZZZ= -25.8793 XXXY= -32.7236 XXXZ= 0.0000 YYYX= -36.2491 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -52.0608 XXZZ= -35.4019 YYZZ= -25.9801 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -12.4278 N-N= 1.148450484139D+02 E-N=-7.662317411701D+02 KE= 2.264456972699D+02 Symmetry A' KE= 2.161853404249D+02 Symmetry A" KE= 1.026035684493D+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 0.021666505 0.000000000 0.028794029 2 8 0.040661603 -0.000000000 0.033200362 3 6 0.043907453 -0.000000000 -0.125950468 4 8 -0.085453785 -0.000000000 0.052754984 5 1 -0.021166362 -0.000000000 -0.000224949 6 1 -0.003625822 0.000000000 0.011401855 7 1 0.002005204 0.001230858 0.000012093 8 1 0.002005204 -0.001230858 0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.125950468 RMS 0.036817836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100381583 RMS 0.032020073 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.02353 0.09988 0.09988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.74643 RFO step: Lambda=-5.29533074D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.12112461 RMS(Int)= 0.00246478 Iteration 2 RMS(Cart)= 0.00220124 RMS(Int)= 0.00010489 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00010476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010476 ClnCor: largest displacement from symmetrization is 3.68D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04022 0.00000 -0.08508 -0.08508 2.74951 R2 2.05980 -0.00038 0.00000 -0.00076 -0.00076 2.05904 R3 2.05980 0.00195 0.00000 0.00387 0.00387 2.06367 R4 2.05980 0.00195 0.00000 0.00387 0.00387 2.06367 R5 2.83459 -0.09102 0.00000 -0.19253 -0.19253 2.64206 R6 2.40940 -0.10038 0.00000 -0.10007 -0.10007 2.30933 R7 2.05980 -0.00023 0.00000 -0.00045 -0.00045 2.05935 A1 1.91063 -0.01831 0.00000 -0.07052 -0.07073 1.83990 A2 1.91063 0.00228 0.00000 0.00951 0.00932 1.91995 A3 1.91063 0.00228 0.00000 0.00951 0.00932 1.91995 A4 1.91063 0.00632 0.00000 0.02166 0.02145 1.93208 A5 1.91063 0.00632 0.00000 0.02166 0.02145 1.93208 A6 1.91063 0.00112 0.00000 0.00817 0.00798 1.91861 A7 2.09440 -0.04064 0.00000 -0.10689 -0.10689 1.98751 A8 2.09440 0.01929 0.00000 0.05630 0.05630 2.15070 A9 2.09440 -0.03144 0.00000 -0.10972 -0.10972 1.98468 A10 2.09440 0.01215 0.00000 0.05342 0.05342 2.14781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00208 0.00000 -0.01083 -0.01079 -1.05799 D3 1.04720 0.00208 0.00000 0.01083 0.01079 1.05799 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.100382 0.000450 NO RMS Force 0.032020 0.000300 NO Maximum Displacement 0.222400 0.001800 NO RMS Displacement 0.121162 0.001200 NO Predicted change in Energy=-2.777317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055766 0.000000 0.066471 2 8 0 0.001741 0.000000 1.520445 3 6 0 1.258321 -0.000000 2.133418 4 8 0 2.308333 -0.000000 1.508219 5 1 0 1.214777 -0.000000 3.222311 6 1 0 -0.983136 0.000000 -0.262021 7 1 0 0.572747 0.894160 -0.288172 8 1 0 0.572747 -0.894160 -0.288172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454977 0.000000 3 C 2.391320 1.398117 0.000000 4 O 2.674452 2.306624 1.222047 0.000000 5 H 3.361938 2.089929 1.089763 2.033218 0.000000 6 H 1.089599 2.036460 3.280589 3.737314 4.119635 7 H 1.092046 2.096823 2.670886 2.653073 3.679024 8 H 1.092046 2.096823 2.670886 2.653073 3.679024 6 7 8 6 H 0.000000 7 H 1.794709 0.000000 8 H 1.794709 1.788320 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 1.368627 0.414470 0.000000 2 8 0 0.000000 0.908252 0.000000 3 6 0 -0.966188 -0.102298 -0.000000 4 8 0 -0.690047 -1.292737 -0.000000 5 1 0 -1.990225 0.270438 -0.000000 6 1 0 1.997597 1.304201 0.000000 7 1 0 1.549189 -0.185896 0.894160 8 1 0 1.549189 -0.185896 -0.894160 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1794902 6.7556570 5.1603447 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 120.3396177007 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/485081/Gau-27944.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999814 -0.000000 -0.000000 0.019295 Ang= 2.21 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) = -229.059161859 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0096 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 0.000614969 -0.000000000 0.010444599 2 8 0.030126352 0.000000000 0.017620152 3 6 0.000778436 -0.000000000 -0.046341935 4 8 -0.022266128 0.000000000 0.015899400 5 1 -0.010060806 0.000000000 0.003500650 6 1 -0.000545578 0.000000000 0.000870708 7 1 0.000676378 -0.000396670 -0.000996787 8 1 0.000676378 0.000396670 -0.000996787 ------------------------------------------------------------------- Cartesian Forces: Max 0.046341935 RMS 0.013450579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040167173 RMS 0.011108056 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-02 DEPred=-2.78D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0116D-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 --- 0.00369 0.00369 0.02467 0.09954 0.10396 Eigenvalues --- 0.15462 0.16000 0.16000 0.16549 0.21359 Eigenvalues --- 0.26373 0.29254 0.33475 0.34811 0.34813 Eigenvalues --- 0.34813 0.35213 0.74872 RFO step: Lambda=-2.63467229D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.36360. Iteration 1 RMS(Cart)= 0.04109561 RMS(Int)= 0.00097524 Iteration 2 RMS(Cart)= 0.00100364 RMS(Int)= 0.00008098 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008098 ClnCor: largest displacement from symmetrization is 7.67D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74951 -0.00926 -0.03094 0.01154 -0.01939 2.73011 R2 2.05904 0.00026 -0.00028 0.00144 0.00116 2.06021 R3 2.06367 0.00032 0.00141 -0.00099 0.00042 2.06409 R4 2.06367 0.00032 0.00141 -0.00099 0.00042 2.06409 R5 2.64206 -0.04017 -0.07000 -0.05410 -0.12410 2.51795 R6 2.30933 -0.02727 -0.03638 -0.00206 -0.03845 2.27089 R7 2.05935 0.00390 -0.00016 0.01541 0.01525 2.07461 A1 1.83990 -0.00177 -0.02572 0.04343 0.01753 1.85743 A2 1.91995 0.00136 0.00339 0.00314 0.00640 1.92635 A3 1.91995 0.00136 0.00339 0.00314 0.00640 1.92635 A4 1.93208 0.00029 0.00780 -0.01256 -0.00494 1.92714 A5 1.93208 0.00029 0.00780 -0.01256 -0.00494 1.92714 A6 1.91861 -0.00147 0.00290 -0.02195 -0.01914 1.89948 A7 1.98751 -0.00177 -0.03887 0.05989 0.02103 2.00853 A8 2.15070 0.01030 0.02047 0.02448 0.04495 2.19565 A9 1.98468 -0.01536 -0.03989 -0.03290 -0.07280 1.91188 A10 2.14781 0.00506 0.01942 0.00842 0.02785 2.17566 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05799 0.00003 -0.00392 0.01164 0.00779 -1.05020 D3 1.05799 -0.00003 0.00392 -0.01164 -0.00779 1.05020 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040167 0.000450 NO RMS Force 0.011108 0.000300 NO Maximum Displacement 0.117528 0.001800 NO RMS Displacement 0.041522 0.001200 NO Predicted change in Energy=-4.816729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060443 0.000000 0.085903 2 8 0 0.056381 0.000000 1.530611 3 6 0 1.261600 -0.000000 2.098812 4 8 0 2.313069 -0.000000 1.517003 5 1 0 1.152584 0.000000 3.191219 6 1 0 -0.984421 0.000000 -0.225265 7 1 0 0.570821 0.888301 -0.292891 8 1 0 0.570821 -0.888301 -0.292891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444714 0.000000 3 C 2.344052 1.332443 0.000000 4 O 2.668777 2.256729 1.201702 0.000000 5 H 3.291772 1.989794 1.097834 2.037088 0.000000 6 H 1.090214 2.041169 3.232019 3.729469 4.029784 7 H 1.092267 2.092579 2.643198 2.664624 3.642328 8 H 1.092267 2.092579 2.643198 2.664624 3.642328 6 7 8 6 H 0.000000 7 H 1.792325 0.000000 8 H 1.792325 1.776601 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 1.364320 0.397330 0.000000 2 8 0 0.000000 0.872547 0.000000 3 6 0 -0.930342 -0.081323 -0.000000 4 8 0 -0.723445 -1.265081 -0.000000 5 1 0 -1.927397 0.378156 -0.000000 6 1 0 1.999375 1.283485 0.000000 7 1 0 1.555858 -0.208709 0.888301 8 1 0 1.555858 -0.208709 -0.888301 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0183605 6.9104614 5.3087581 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 122.3501912220 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= 5.43D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485081/Gau-27944.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 -0.000000 -0.000000 0.009637 Ang= 1.10 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') 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) = -229.062819172 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000547598 0.000000000 0.000396042 2 8 -0.009048030 0.000000000 -0.005503600 3 6 -0.000014637 -0.000000000 0.005015043 4 8 0.009562588 -0.000000000 -0.004475030 5 1 -0.001327963 0.000000000 0.002071821 6 1 -0.000252285 0.000000000 0.002035833 7 1 0.000266365 0.000512919 0.000229945 8 1 0.000266365 -0.000512919 0.000229945 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562588 RMS 0.003293118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010533646 RMS 0.003088331 Search for a local minimum. Step number 3 out of a maximum of 33 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= -3.66D-03 DEPred=-4.82D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9253D-01 Trust test= 7.59D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.02524 0.09908 0.10244 Eigenvalues --- 0.15959 0.16000 0.16000 0.16469 0.21245 Eigenvalues --- 0.26314 0.33095 0.34216 0.34812 0.34813 Eigenvalues --- 0.34842 0.39274 0.83509 RFO step: Lambda=-3.37935292D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.11247. Iteration 1 RMS(Cart)= 0.01313685 RMS(Int)= 0.00011151 Iteration 2 RMS(Cart)= 0.00011579 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000957 ClnCor: largest displacement from symmetrization is 8.48D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73011 -0.00289 0.00218 -0.01181 -0.00963 2.72049 R2 2.06021 -0.00034 -0.00013 -0.00074 -0.00087 2.05934 R3 2.06409 0.00046 -0.00005 0.00129 0.00125 2.06533 R4 2.06409 0.00046 -0.00005 0.00129 0.00125 2.06533 R5 2.51795 0.00855 0.01396 0.00496 0.01892 2.53687 R6 2.27089 0.01053 0.00432 0.00745 0.01177 2.28266 R7 2.07461 0.00219 -0.00172 0.00741 0.00570 2.08030 A1 1.85743 -0.00304 -0.00197 -0.01788 -0.01987 1.83756 A2 1.92635 0.00002 -0.00072 0.00186 0.00113 1.92748 A3 1.92635 0.00002 -0.00072 0.00186 0.00113 1.92748 A4 1.92714 0.00114 0.00056 0.00532 0.00585 1.93299 A5 1.92714 0.00114 0.00056 0.00532 0.00585 1.93299 A6 1.89948 0.00069 0.00215 0.00329 0.00543 1.90490 A7 2.00853 0.00106 -0.00236 0.00398 0.00161 2.01014 A8 2.19565 0.00185 -0.00506 0.01478 0.00973 2.20538 A9 1.91188 -0.00208 0.00819 -0.02376 -0.01557 1.89631 A10 2.17566 0.00023 -0.00313 0.00897 0.00584 2.18150 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05020 -0.00044 -0.00088 -0.00326 -0.00413 -1.05433 D3 1.05020 0.00044 0.00088 0.00326 0.00413 1.05433 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010534 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.035662 0.001800 NO RMS Displacement 0.013172 0.001200 NO Predicted change in Energy=-2.353268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060924 0.000000 0.081907 2 8 0 0.055110 0.000000 1.521516 3 6 0 1.267755 -0.000000 2.097429 4 8 0 2.331940 -0.000000 1.525933 5 1 0 1.138294 0.000000 3.190639 6 1 0 -0.989115 0.000000 -0.209608 7 1 0 0.568194 0.890560 -0.297658 8 1 0 0.568194 -0.890560 -0.297658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439621 0.000000 3 C 2.349206 1.342454 0.000000 4 O 2.691231 2.276834 1.207932 0.000000 5 H 3.290128 1.989789 1.100849 2.048424 0.000000 6 H 1.089753 2.021681 3.227364 3.747200 4.010928 7 H 1.092927 2.089437 2.649325 2.688751 3.645042 8 H 1.092927 2.089437 2.649325 2.688751 3.645042 6 7 8 6 H 0.000000 7 H 1.796124 0.000000 8 H 1.796124 1.781119 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 1.364149 0.415735 -0.000000 2 8 0 0.000000 0.875741 -0.000000 3 6 0 -0.929296 -0.093068 -0.000000 4 8 0 -0.722995 -1.283253 0.000000 5 1 0 -1.925726 0.374902 -0.000000 6 1 0 1.972256 1.320040 -0.000000 7 1 0 1.564155 -0.185423 0.890560 8 1 0 1.564155 -0.185423 -0.890560 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0735377 6.8089751 5.2533300 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 121.8967244999 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= 5.54D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485081/Gau-27944.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004684 Ang= -0.54 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) = -229.062990439 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000626602 -0.000000000 -0.000193258 2 8 0.001681446 -0.000000000 -0.000110620 3 6 0.001685441 0.000000000 0.000950367 4 8 -0.003128920 0.000000000 0.000264530 5 1 0.000326063 0.000000000 0.000019955 6 1 0.000066412 0.000000000 -0.000640843 7 1 -0.000001921 0.000048373 -0.000145065 8 1 -0.000001921 -0.000048373 -0.000145065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128920 RMS 0.000852498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881700 RMS 0.000892405 Search for a local minimum. Step number 4 out of a maximum of 33 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= -1.71D-04 DEPred=-2.35D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 8.4853D-01 1.1729D-01 Trust test= 7.28D-01 RLast= 3.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.02535 0.09942 0.10363 Eigenvalues --- 0.15383 0.16000 0.16000 0.16897 0.22880 Eigenvalues --- 0.26990 0.33779 0.34781 0.34800 0.34813 Eigenvalues --- 0.36068 0.39197 0.92620 RFO step: Lambda=-1.79116810D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.20379. Iteration 1 RMS(Cart)= 0.00398697 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 ClnCor: largest displacement from symmetrization is 7.03D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72049 0.00112 0.00196 0.00051 0.00247 2.72296 R2 2.05934 0.00011 0.00018 0.00003 0.00021 2.05954 R3 2.06533 0.00009 -0.00025 0.00048 0.00022 2.06555 R4 2.06533 0.00009 -0.00025 0.00048 0.00022 2.06555 R5 2.53687 -0.00048 -0.00386 0.00378 -0.00007 2.53680 R6 2.28266 -0.00288 -0.00240 -0.00024 -0.00264 2.28002 R7 2.08030 -0.00002 -0.00116 0.00108 -0.00008 2.08022 A1 1.83756 0.00095 0.00405 -0.00008 0.00398 1.84154 A2 1.92748 -0.00000 -0.00023 0.00006 -0.00017 1.92731 A3 1.92748 -0.00000 -0.00023 0.00006 -0.00017 1.92731 A4 1.93299 -0.00037 -0.00119 -0.00014 -0.00133 1.93166 A5 1.93299 -0.00037 -0.00119 -0.00014 -0.00133 1.93166 A6 1.90490 -0.00018 -0.00111 0.00024 -0.00087 1.90404 A7 2.01014 0.00052 -0.00033 0.00144 0.00112 2.01126 A8 2.20538 -0.00212 -0.00198 -0.00561 -0.00759 2.19779 A9 1.89631 0.00140 0.00317 0.00253 0.00571 1.90202 A10 2.18150 0.00072 -0.00119 0.00307 0.00188 2.18338 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05433 0.00011 0.00084 -0.00019 0.00065 -1.05367 D3 1.05433 -0.00011 -0.00084 0.00019 -0.00065 1.05367 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002882 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.010719 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-2.063966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060850 0.000000 0.081967 2 8 0 0.055067 0.000000 1.522882 3 6 0 1.267047 -0.000000 2.100102 4 8 0 2.326268 -0.000000 1.522369 5 1 0 1.142640 0.000000 3.193855 6 1 0 -0.988134 0.000000 -0.213727 7 1 0 0.568779 0.890381 -0.297475 8 1 0 0.568779 -0.890381 -0.297475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440926 0.000000 3 C 2.351123 1.342416 0.000000 4 O 2.684562 2.271201 1.206534 0.000000 5 H 3.294558 1.993732 1.100806 2.048131 0.000000 6 H 1.089863 2.025852 3.231044 3.741562 4.018931 7 H 1.093045 2.090545 2.651175 2.682047 3.648490 8 H 1.093045 2.090545 2.651175 2.682047 3.648490 6 7 8 6 H 0.000000 7 H 1.795486 0.000000 8 H 1.795486 1.780762 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 1.364465 0.411784 0.000000 2 8 0 0.000000 0.874930 -0.000000 3 6 0 -0.932279 -0.090956 -0.000000 4 8 0 -0.720891 -1.278828 -0.000000 5 1 0 -1.929881 0.374406 -0.000000 6 1 0 1.978025 1.312532 0.000000 7 1 0 1.562931 -0.190362 0.890381 8 1 0 1.562931 -0.190362 -0.890381 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0290474 6.8330080 5.2644852 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 121.9534027906 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= 5.51D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485081/Gau-27944.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000781 Ang= 0.09 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) = -229.063009722 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.000014332 -0.000000000 0.000261603 2 8 0.000100748 -0.000000000 0.000070422 3 6 -0.000020326 -0.000000000 -0.000274490 4 8 -0.000005975 -0.000000000 0.000133127 5 1 -0.000076764 -0.000000000 -0.000119870 6 1 0.000003701 0.000000000 -0.000029780 7 1 0.000006474 -0.000006561 -0.000020506 8 1 0.000006474 0.000006561 -0.000020506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274490 RMS 0.000091159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235550 RMS 0.000093715 Search for a local minimum. Step number 5 out of a maximum of 33 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= -1.93D-05 DEPred=-2.06D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4108D-02 Trust test= 9.34D-01 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.02535 0.09930 0.10340 Eigenvalues --- 0.15074 0.16000 0.16000 0.16755 0.23873 Eigenvalues --- 0.26934 0.33636 0.34778 0.34797 0.34813 Eigenvalues --- 0.37079 0.41377 0.91938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.45408007D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92342 0.07658 Iteration 1 RMS(Cart)= 0.00047587 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72296 -0.00019 -0.00019 -0.00029 -0.00048 2.72248 R2 2.05954 0.00000 -0.00002 0.00003 0.00001 2.05956 R3 2.06555 0.00000 -0.00002 0.00004 0.00002 2.06558 R4 2.06555 0.00000 -0.00002 0.00004 0.00002 2.06558 R5 2.53680 -0.00021 0.00001 -0.00049 -0.00048 2.53632 R6 2.28002 -0.00007 0.00020 -0.00029 -0.00009 2.27993 R7 2.08022 -0.00011 0.00001 -0.00023 -0.00022 2.08000 A1 1.84154 0.00004 -0.00030 0.00073 0.00042 1.84196 A2 1.92731 0.00002 0.00001 0.00006 0.00007 1.92738 A3 1.92731 0.00002 0.00001 0.00006 0.00007 1.92738 A4 1.93166 -0.00002 0.00010 -0.00024 -0.00014 1.93152 A5 1.93166 -0.00002 0.00010 -0.00024 -0.00014 1.93152 A6 1.90404 -0.00003 0.00007 -0.00034 -0.00028 1.90376 A7 2.01126 -0.00004 -0.00009 0.00019 0.00010 2.01136 A8 2.19779 0.00024 0.00058 0.00027 0.00085 2.19864 A9 1.90202 -0.00021 -0.00044 -0.00048 -0.00091 1.90110 A10 2.18338 -0.00002 -0.00014 0.00021 0.00006 2.18344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05367 0.00001 -0.00005 0.00018 0.00013 -1.05355 D3 1.05367 -0.00001 0.00005 -0.00018 -0.00013 1.05355 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-3.227053D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.2065 -DE/DX = -0.0001 ! ! R7 R(3,5) 1.1008 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 105.5124 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4265 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4265 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.6757 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.6757 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.0933 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2367 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9239 -DE/DX = 0.0002 ! ! A9 A(2,3,5) 108.9775 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 125.0986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) -60.371 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 60.371 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060850 0.000000 0.081967 2 8 0 0.055067 0.000000 1.522882 3 6 0 1.267047 -0.000000 2.100102 4 8 0 2.326268 -0.000000 1.522369 5 1 0 1.142640 0.000000 3.193855 6 1 0 -0.988134 0.000000 -0.213727 7 1 0 0.568779 0.890381 -0.297475 8 1 0 0.568779 -0.890381 -0.297475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440926 0.000000 3 C 2.351123 1.342416 0.000000 4 O 2.684562 2.271201 1.206534 0.000000 5 H 3.294558 1.993732 1.100806 2.048131 0.000000 6 H 1.089863 2.025852 3.231044 3.741562 4.018931 7 H 1.093045 2.090545 2.651175 2.682047 3.648490 8 H 1.093045 2.090545 2.651175 2.682047 3.648490 6 7 8 6 H 0.000000 7 H 1.795486 0.000000 8 H 1.795486 1.780762 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 1.364465 0.411784 0.000000 2 8 0 0.000000 0.874930 0.000000 3 6 0 -0.932279 -0.090956 0.000000 4 8 0 -0.720891 -1.278828 0.000000 5 1 0 -1.929881 0.374406 0.000000 6 1 0 1.978025 1.312532 0.000000 7 1 0 1.562931 -0.190362 0.890381 8 1 0 1.562931 -0.190362 -0.890381 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0290474 6.8330080 5.2644852 ********************************************************************** 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 -- -19.20308 -19.14633 -10.31831 -10.24702 -1.10839 Alpha occ. eigenvalues -- -1.02294 -0.74077 -0.59929 -0.53126 -0.48502 Alpha occ. eigenvalues -- -0.47253 -0.42628 -0.39847 -0.36485 -0.30986 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- 0.00540 0.10557 0.11564 0.14252 0.16174 Alpha virt. eigenvalues -- 0.16675 0.27763 0.29269 0.50395 0.50771 Alpha virt. eigenvalues -- 0.53431 0.56386 0.59777 0.69385 0.76135 Alpha virt. eigenvalues -- 0.82267 0.83626 0.83915 0.86548 0.92543 Alpha virt. eigenvalues -- 0.94928 0.96047 1.04726 1.08047 1.14072 Alpha virt. eigenvalues -- 1.22648 1.38369 1.43611 1.44186 1.55379 Alpha virt. eigenvalues -- 1.60527 1.66372 1.79005 1.83369 1.86949 Alpha virt. eigenvalues -- 1.99853 2.01690 2.09418 2.16996 2.26995 Alpha virt. eigenvalues -- 2.28811 2.35963 2.47092 2.61830 2.67029 Alpha virt. eigenvalues -- 2.87484 2.91854 3.03471 3.81273 3.93688 Alpha virt. eigenvalues -- 4.15792 4.27141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907818 0.200616 -0.023014 0.005506 0.007788 0.379162 2 O 0.200616 8.190034 0.263782 -0.074356 -0.083456 -0.032483 3 C -0.023014 0.263782 4.452647 0.548818 0.375546 0.005247 4 O 0.005506 -0.074356 0.548818 7.978211 -0.051743 0.000663 5 H 0.007788 -0.083456 0.375546 -0.051743 0.612443 -0.000043 6 H 0.379162 -0.032483 0.005247 0.000663 -0.000043 0.539810 7 H 0.373983 -0.030994 -0.005041 0.005579 0.000029 -0.030961 8 H 0.373983 -0.030994 -0.005041 0.005579 0.000029 -0.030961 7 8 1 C 0.373983 0.373983 2 O -0.030994 -0.030994 3 C -0.005041 -0.005041 4 O 0.005579 0.005579 5 H 0.000029 0.000029 6 H -0.030961 -0.030961 7 H 0.548991 -0.036696 8 H -0.036696 0.548991 Mulliken charges: 1 1 C -0.225842 2 O -0.402148 3 C 0.387055 4 O -0.418257 5 H 0.139407 6 H 0.169566 7 H 0.175110 8 H 0.175110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293944 2 O -0.402148 3 C 0.526462 4 O -0.418257 Electronic spatial extent (au): = 254.7800 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9834 Y= 1.5510 Z= -0.0000 Tot= 1.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1015 YY= -27.8035 ZZ= -22.6696 XY= -1.1110 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0900 YY= -4.6119 ZZ= 0.5219 XY= -1.1110 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0410 YYY= 2.8405 ZZZ= -0.0000 XYY= 3.3518 XXY= 3.5451 XXZ= 0.0000 XZZ= -0.3124 YZZ= -1.0298 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.9410 YYYY= -116.7818 ZZZZ= -25.3665 XXXY= -27.3807 XXXZ= 0.0000 YYYX= -28.0665 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -46.2805 XXZZ= -32.2424 YYZZ= -22.9668 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -9.7388 N-N= 1.219534027906D+02 E-N=-7.806303714386D+02 KE= 2.270512248271D+02 Symmetry A' KE= 2.167283378593D+02 Symmetry A" KE= 1.032288696780D+01 B after Tr= 0.045725 -0.000000 0.016383 Rot= 0.999954 -0.000000 0.009542 -0.000000 Ang= 1.09 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,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=1.44092643 B2=1.34241566 B3=1.20653356 B4=1.10080558 B5=1.08986347 B6=1.0930446 B7=1.0930446 A1=115.23668123 A2=125.92388423 A3=108.97752729 A4=105.51242666 A5=110.42646579 A6=110.42646579 D1=0. D2=180. D3=180. D4=-60.37104416 D5=60.37104416 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H4O2\JZHOU\29-May-2020\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2\\0,1\C,0.06085022 99,0.,0.0819674552\O,0.0550665047,0.,1.5228822786\C,1.2670471972,0.,2. 1001019915\O,2.3262677999,0.,1.5223694035\H,1.1426398989,0.,3.19385504 46\H,-0.9881337742,0.,-0.2137265538\H,0.5687794248,0.8903808167,-0.297 4748093\H,0.5687794248,-0.8903808167,-0.2974748093\\Version=ES64L-G16R evC.01\State=1-A'\HF=-229.0630097\RMSD=2.407e-09\RMSF=9.116e-05\Dipole =-0.7015011,0.,-0.1730399\Quadrupole=-3.2737482,0.3880468,2.8857014,0. ,1.2891194,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 58.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 29 20:53:40 2020. 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-13362/485081/Gau-27944.chk" ------ C2H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0608502299,0.,0.0819674552 O,0,0.0550665047,0.,1.5228822786 C,0,1.2670471972,0.,2.1001019915 O,0,2.3262677999,0.,1.5223694035 H,0,1.1426398989,0.,3.1938550446 H,0,-0.9881337742,0.,-0.2137265538 H,0,0.5687794248,0.8903808167,-0.2974748093 H,0,0.5687794248,-0.8903808167,-0.2974748093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3424 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2065 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.5124 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4265 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.4265 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.6757 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.6757 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.0933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2367 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.9239 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 108.9775 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 125.0986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) -60.371 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 60.371 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 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 0.060850 0.000000 0.081967 2 8 0 0.055067 0.000000 1.522882 3 6 0 1.267047 -0.000000 2.100102 4 8 0 2.326268 -0.000000 1.522369 5 1 0 1.142640 0.000000 3.193855 6 1 0 -0.988134 0.000000 -0.213727 7 1 0 0.568779 0.890381 -0.297475 8 1 0 0.568779 -0.890381 -0.297475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440926 0.000000 3 C 2.351123 1.342416 0.000000 4 O 2.684562 2.271201 1.206534 0.000000 5 H 3.294558 1.993732 1.100806 2.048131 0.000000 6 H 1.089863 2.025852 3.231044 3.741562 4.018931 7 H 1.093045 2.090545 2.651175 2.682047 3.648490 8 H 1.093045 2.090545 2.651175 2.682047 3.648490 6 7 8 6 H 0.000000 7 H 1.795486 0.000000 8 H 1.795486 1.780762 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 1.364465 0.411784 0.000000 2 8 0 0.000000 0.874930 -0.000000 3 6 0 -0.932279 -0.090956 -0.000000 4 8 0 -0.720891 -1.278828 -0.000000 5 1 0 -1.929881 0.374406 -0.000000 6 1 0 1.978025 1.312532 0.000000 7 1 0 1.562931 -0.190362 0.890381 8 1 0 1.562931 -0.190362 -0.890381 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0290474 6.8330080 5.2644852 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 121.9534027906 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= 5.51D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485081/Gau-27944.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) = -229.063009722 A.U. after 1 cycles NFock= 1 Conv=0.43D-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= 2.52D+01 3.08D+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= 1.03D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 3.47D-15 4.17D-09 XBig12= 6.35D-02 6.21D-02. 24 vectors produced by pass 3 Test12= 3.47D-15 4.17D-09 XBig12= 1.38D-04 4.15D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 4.17D-09 XBig12= 1.47D-07 7.04D-05. 14 vectors produced by pass 5 Test12= 3.47D-15 4.17D-09 XBig12= 9.21D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 3.47D-15 4.17D-09 XBig12= 5.12D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 137 with 24 vectors. Isotropic polarizability for W= 0.000000 26.64 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 -- -19.20308 -19.14633 -10.31831 -10.24702 -1.10839 Alpha occ. eigenvalues -- -1.02294 -0.74077 -0.59929 -0.53126 -0.48502 Alpha occ. eigenvalues -- -0.47253 -0.42628 -0.39847 -0.36485 -0.30986 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- 0.00540 0.10557 0.11564 0.14252 0.16174 Alpha virt. eigenvalues -- 0.16675 0.27763 0.29269 0.50395 0.50771 Alpha virt. eigenvalues -- 0.53431 0.56386 0.59777 0.69385 0.76135 Alpha virt. eigenvalues -- 0.82267 0.83626 0.83915 0.86548 0.92543 Alpha virt. eigenvalues -- 0.94928 0.96047 1.04726 1.08047 1.14072 Alpha virt. eigenvalues -- 1.22648 1.38369 1.43611 1.44186 1.55379 Alpha virt. eigenvalues -- 1.60527 1.66372 1.79005 1.83369 1.86949 Alpha virt. eigenvalues -- 1.99853 2.01690 2.09418 2.16996 2.26995 Alpha virt. eigenvalues -- 2.28811 2.35963 2.47092 2.61830 2.67029 Alpha virt. eigenvalues -- 2.87484 2.91854 3.03471 3.81273 3.93688 Alpha virt. eigenvalues -- 4.15792 4.27141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907818 0.200616 -0.023014 0.005506 0.007788 0.379162 2 O 0.200616 8.190034 0.263782 -0.074356 -0.083456 -0.032483 3 C -0.023014 0.263782 4.452647 0.548818 0.375546 0.005247 4 O 0.005506 -0.074356 0.548818 7.978211 -0.051743 0.000663 5 H 0.007788 -0.083456 0.375546 -0.051743 0.612443 -0.000043 6 H 0.379162 -0.032483 0.005247 0.000663 -0.000043 0.539810 7 H 0.373983 -0.030994 -0.005041 0.005579 0.000029 -0.030961 8 H 0.373983 -0.030994 -0.005041 0.005579 0.000029 -0.030961 7 8 1 C 0.373983 0.373983 2 O -0.030994 -0.030994 3 C -0.005041 -0.005041 4 O 0.005579 0.005579 5 H 0.000029 0.000029 6 H -0.030961 -0.030961 7 H 0.548991 -0.036696 8 H -0.036696 0.548991 Mulliken charges: 1 1 C -0.225842 2 O -0.402148 3 C 0.387055 4 O -0.418257 5 H 0.139407 6 H 0.169566 7 H 0.175110 8 H 0.175110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293944 2 O -0.402148 3 C 0.526462 4 O -0.418257 APT charges: 1 1 C 0.455598 2 O -0.795607 3 C 1.048505 4 O -0.649803 5 H -0.026273 6 H -0.000596 7 H -0.015912 8 H -0.015912 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.423178 2 O -0.795607 3 C 1.022232 4 O -0.649803 Electronic spatial extent (au): = 254.7800 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9834 Y= 1.5510 Z= -0.0000 Tot= 1.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1015 YY= -27.8035 ZZ= -22.6696 XY= -1.1110 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0900 YY= -4.6119 ZZ= 0.5219 XY= -1.1110 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0410 YYY= 2.8405 ZZZ= -0.0000 XYY= 3.3518 XXY= 3.5451 XXZ= -0.0000 XZZ= -0.3124 YZZ= -1.0298 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.9410 YYYY= -116.7818 ZZZZ= -25.3665 XXXY= -27.3807 XXXZ= 0.0000 YYYX= -28.0665 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -46.2805 XXZZ= -32.2424 YYZZ= -22.9668 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -9.7388 N-N= 1.219534027906D+02 E-N=-7.806303716745D+02 KE= 2.270512249612D+02 Symmetry A' KE= 2.167283379640D+02 Symmetry A" KE= 1.032288699714D+01 Exact polarizability: 32.035 2.324 29.095 0.000 -0.000 18.779 Approx polarizability: 37.929 2.387 49.318 -0.000 0.000 25.045 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 --- 0.0005 0.0013 0.0014 7.4803 12.2546 15.4041 Low frequencies --- 128.2676 300.8853 349.7847 Diagonal vibrational polarizability: 8.7016521 4.6937724 5.9462891 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 -- 128.2674 300.8853 349.7840 Red. masses -- 1.0781 3.9227 2.3770 Frc consts -- 0.0105 0.2092 0.1713 IR Inten -- 0.0720 14.4801 25.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.20 -0.26 -0.00 -0.00 -0.00 0.09 2 8 -0.00 0.00 -0.04 -0.08 0.12 0.00 -0.00 0.00 -0.20 3 6 0.00 0.00 -0.01 -0.00 0.06 -0.00 -0.00 0.00 0.21 4 8 0.00 0.00 0.05 0.29 0.11 -0.00 0.00 0.00 -0.11 5 1 -0.00 -0.00 -0.04 -0.09 -0.13 -0.00 -0.00 -0.00 0.83 6 1 0.00 -0.00 0.57 0.07 -0.45 -0.00 0.00 -0.00 0.18 7 1 -0.17 -0.47 -0.29 -0.40 -0.33 -0.01 -0.22 0.06 0.18 8 1 0.17 0.47 -0.29 -0.40 -0.33 0.01 0.22 -0.06 0.18 4 5 6 A' A' A" Frequencies -- 779.7401 946.1238 1037.4368 Red. masses -- 4.9921 5.2057 1.6533 Frc consts -- 1.7883 2.7455 1.0484 IR Inten -- 8.3364 21.8180 0.5198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.00 0.43 -0.11 -0.00 0.00 -0.00 -0.00 2 8 0.05 0.33 0.00 -0.20 0.22 -0.00 -0.00 0.00 0.05 3 6 0.26 -0.12 0.00 -0.24 -0.07 0.00 -0.00 -0.00 -0.23 4 8 -0.16 -0.24 -0.00 0.02 -0.05 -0.00 0.00 -0.00 0.06 5 1 0.26 -0.12 -0.00 -0.38 -0.36 -0.00 -0.00 -0.00 0.97 6 1 0.41 -0.31 -0.00 0.45 -0.13 0.00 0.00 -0.00 0.00 7 1 -0.41 -0.10 -0.02 0.25 -0.11 0.02 -0.03 0.01 0.01 8 1 -0.41 -0.10 0.02 0.25 -0.11 -0.02 0.03 -0.01 0.01 7 8 9 A" A' A' Frequencies -- 1185.0234 1196.6205 1245.6678 Red. masses -- 1.2726 1.9685 3.1800 Frc consts -- 1.0529 1.6607 2.9072 IR Inten -- 1.0948 88.7406 219.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.14 -0.01 0.16 0.00 -0.15 -0.08 -0.00 2 8 -0.00 0.00 -0.06 0.12 -0.05 -0.00 0.24 0.16 0.00 3 6 0.00 -0.00 -0.01 -0.19 -0.05 0.00 -0.22 -0.08 0.00 4 8 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.03 -0.06 -0.00 5 1 -0.00 -0.00 0.08 -0.14 0.05 -0.00 -0.25 -0.16 -0.00 6 1 -0.00 0.00 -0.29 0.70 -0.31 -0.00 -0.47 0.15 0.00 7 1 0.59 -0.26 -0.16 -0.36 -0.14 -0.11 0.45 0.19 0.07 8 1 -0.59 0.26 -0.16 -0.36 -0.14 0.11 0.45 0.19 -0.07 10 11 12 A' A' A" Frequencies -- 1416.2640 1488.4365 1514.3892 Red. masses -- 1.1474 1.1825 1.0477 Frc consts -- 1.3560 1.5436 1.4157 IR Inten -- 1.8751 3.2076 6.7949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.10 0.02 0.00 -0.00 -0.00 -0.06 2 8 -0.03 0.02 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 3 6 -0.05 -0.02 -0.00 0.04 -0.01 0.00 0.00 0.00 -0.00 4 8 0.04 -0.06 -0.00 -0.01 0.03 -0.00 -0.00 0.00 0.00 5 1 0.36 0.92 0.00 0.03 -0.05 -0.00 -0.00 -0.00 0.01 6 1 0.01 -0.02 0.00 0.52 -0.39 -0.00 0.00 -0.00 0.73 7 1 0.06 0.03 0.02 0.51 0.05 -0.10 0.39 0.28 0.07 8 1 0.06 0.03 -0.02 0.51 0.05 0.10 -0.39 -0.28 0.07 13 14 15 A' A' A' Frequencies -- 1523.8192 1831.8358 3068.4972 Red. masses -- 1.0459 8.7994 1.0886 Frc consts -- 1.4310 17.3971 6.0392 IR Inten -- 9.1917 266.3204 77.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.00 2 8 0.00 -0.02 0.00 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.06 0.66 -0.00 -0.08 0.04 0.00 4 8 0.00 0.01 -0.00 0.08 -0.44 -0.00 0.00 -0.00 0.00 5 1 -0.01 -0.02 0.00 -0.50 -0.16 0.00 0.89 -0.40 -0.00 6 1 0.23 -0.19 -0.00 0.17 -0.12 -0.00 0.05 0.08 -0.00 7 1 -0.14 0.52 0.40 0.13 0.05 -0.04 0.02 -0.07 0.11 8 1 -0.14 0.52 -0.40 0.13 0.05 0.04 0.02 -0.07 -0.11 16 17 18 A' A" A' Frequencies -- 3078.7977 3154.1572 3188.1698 Red. masses -- 1.0323 1.1078 1.1072 Frc consts -- 5.7654 6.4934 6.6307 IR Inten -- 9.6903 20.8623 15.4341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.00 -0.00 -0.00 -0.10 -0.03 -0.09 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.18 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 6 1 0.24 0.36 0.00 0.00 0.00 -0.02 0.49 0.75 -0.00 7 1 0.10 -0.34 0.51 0.11 -0.40 0.57 -0.05 0.15 -0.26 8 1 0.10 -0.34 -0.51 -0.11 0.40 0.57 -0.05 0.15 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 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 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 -- 90.106193 264.121045 342.814378 X 0.783383 -0.621539 0.000000 Y 0.621539 0.783383 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.96124 0.32793 0.25266 Rotational constants (GHZ): 20.02905 6.83301 5.26449 Zero-point vibrational energy 164091.3 (Joules/Mol) 39.21875 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.55 432.91 503.26 1121.87 1361.26 (Kelvin) 1492.64 1704.98 1721.67 1792.24 2037.69 2141.53 2178.87 2192.44 2635.60 4414.88 4429.70 4538.13 4587.07 Zero-point correction= 0.062499 (Hartree/Particle) Thermal correction to Energy= 0.067027 Thermal correction to Enthalpy= 0.067971 Thermal correction to Gibbs Free Energy= 0.035682 Sum of electronic and zero-point Energies= -229.000511 Sum of electronic and thermal Energies= -228.995983 Sum of electronic and thermal Enthalpies= -228.995039 Sum of electronic and thermal Free Energies= -229.027328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.060 13.537 67.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.616 Vibrational 40.283 7.575 6.146 Vibration 1 0.611 1.925 2.972 Vibration 2 0.693 1.672 1.412 Vibration 3 0.727 1.576 1.167 Q Log10(Q) Ln(Q) Total Bot 0.386723D-16 -16.412600 -37.791408 Total V=0 0.216245D+13 12.334946 28.402262 Vib (Bot) 0.654389D-28 -28.184164 -64.896436 Vib (Bot) 1 0.159006D+01 0.201414 0.463773 Vib (Bot) 2 0.631741D+00 -0.199461 -0.459275 Vib (Bot) 3 0.527540D+00 -0.277744 -0.639530 Vib (V=0) 0.365916D+01 0.563382 1.297234 Vib (V=0) 1 0.216682D+01 0.335823 0.773262 Vib (V=0) 2 0.130567D+01 0.115832 0.266713 Vib (V=0) 3 0.122684D+01 0.088788 0.204443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.323336D+05 4.509654 10.383862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014324 0.000000000 0.000261611 2 8 0.000100756 0.000000000 0.000070420 3 6 -0.000020339 -0.000000000 -0.000274492 4 8 -0.000005972 -0.000000000 0.000133126 5 1 -0.000076763 0.000000000 -0.000119870 6 1 0.000003696 0.000000000 -0.000029782 7 1 0.000006473 -0.000006562 -0.000020506 8 1 0.000006473 0.000006562 -0.000020506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274492 RMS 0.000091161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235550 RMS 0.000093716 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 --- 0.00216 0.02483 0.04700 0.08633 0.08888 Eigenvalues --- 0.13022 0.14455 0.18775 0.19059 0.24296 Eigenvalues --- 0.27069 0.33836 0.34399 0.34590 0.35316 Eigenvalues --- 0.37442 0.45799 0.90865 Angle between quadratic step and forces= 25.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048918 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.93D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72296 -0.00019 0.00000 -0.00068 -0.00068 2.72227 R2 2.05954 0.00000 0.00000 0.00003 0.00003 2.05957 R3 2.06555 0.00000 0.00000 0.00006 0.00006 2.06561 R4 2.06555 0.00000 0.00000 0.00006 0.00006 2.06561 R5 2.53680 -0.00021 0.00000 -0.00041 -0.00041 2.53639 R6 2.28002 -0.00007 0.00000 -0.00012 -0.00012 2.27990 R7 2.08022 -0.00011 0.00000 -0.00024 -0.00024 2.07998 A1 1.84154 0.00004 0.00000 0.00045 0.00045 1.84199 A2 1.92731 0.00002 0.00000 0.00020 0.00020 1.92751 A3 1.92731 0.00002 0.00000 0.00020 0.00020 1.92751 A4 1.93166 -0.00002 0.00000 -0.00023 -0.00023 1.93142 A5 1.93166 -0.00002 0.00000 -0.00023 -0.00023 1.93142 A6 1.90404 -0.00003 0.00000 -0.00036 -0.00036 1.90368 A7 2.01126 -0.00004 0.00000 0.00011 0.00011 2.01137 A8 2.19779 0.00024 0.00000 0.00081 0.00081 2.19860 A9 1.90202 -0.00021 0.00000 -0.00093 -0.00093 1.90109 A10 2.18338 -0.00002 0.00000 0.00012 0.00012 2.18350 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05367 0.00001 0.00000 0.00009 0.00009 -1.05358 D3 1.05367 -0.00001 0.00000 -0.00009 -0.00009 1.05358 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-3.384693D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.093 -DE/DX = 0.0 ! ! R4 R(1,8) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.2065 -DE/DX = -0.0001 ! ! R7 R(3,5) 1.1008 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 105.5124 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4265 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.4265 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.6757 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.6757 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.0933 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2367 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9239 -DE/DX = 0.0002 ! ! A9 A(2,3,5) 108.9775 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 125.0986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) -60.371 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 60.371 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -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 0.722528D+00 0.183648D+01 0.612585D+01 x -0.701501D+00 -0.178304D+01 -0.594757D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.173040D+00 -0.439824D+00 -0.146709D+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 0.266362D+02 0.394708D+01 0.439172D+01 aniso 0.127115D+02 0.188365D+01 0.209584D+01 xx 0.307911D+02 0.456278D+01 0.507677D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.187790D+02 0.278276D+01 0.309624D+01 zx 0.274008D+01 0.406037D+00 0.451777D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.303384D+02 0.449569D+01 0.500213D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12284901 -0.00000000 -0.14874027 8 -2.76915881 -0.00000000 -0.79025064 6 -3.27969006 -0.00000000 -3.27514532 8 -1.74032901 -0.00000000 -4.95706374 1 -5.34273719 -0.00000000 -3.54189653 1 -0.05507369 -0.00000000 1.90968773 1 0.80320181 -1.68257589 -0.90892805 1 0.80320181 1.68257589 -0.90892805 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.722528D+00 0.183648D+01 0.612585D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.722528D+00 0.183648D+01 0.612585D+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 0.266362D+02 0.394708D+01 0.439172D+01 aniso 0.127115D+02 0.188365D+01 0.209584D+01 xx 0.290901D+02 0.431071D+01 0.479632D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.187790D+02 0.278276D+01 0.309624D+01 zx 0.232049D+01 0.343861D+00 0.382597D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.320394D+02 0.474775D+01 0.528259D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H4O2\JZHOU\29-May-2020\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C2H4O2\\0,1\C,0.0608502299,0.,0.0819674552\O,0.0550665047,0.,1.5228822 786\C,1.2670471972,0.,2.1001019915\O,2.3262677999,0.,1.5223694035\H,1. 1426398989,0.,3.1938550446\H,-0.9881337742,0.,-0.2137265538\H,0.568779 4248,0.8903808167,-0.2974748093\H,0.5687794248,-0.8903808167,-0.297474 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FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 29 20:54:33 2020.