Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508361/Gau-3914.inp" -scrdir="/scratch/webmo-13362/508361/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3915. 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 23-Jul-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; ------------------ C2H4O acetaldehyde ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54 B2 1.275 B3 1.09 B4 1.09 B5 1.09 B6 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 D1 180. D2 180. D3 -60. D4 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(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -120.0 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= 31 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 1.104182 0.000000 2.177500 4 1 0 -0.943968 0.000000 2.085000 5 1 0 -1.027662 0.000000 -0.363333 6 1 0 0.513831 0.889981 -0.363333 7 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 2.441460 1.275000 0.000000 4 H 2.288733 1.090000 2.050238 0.000000 5 H 1.090000 2.163046 3.316714 2.449763 0.000000 6 H 1.090000 2.163046 2.756160 2.985227 1.779963 7 H 1.090000 2.163046 2.756160 2.985227 1.779963 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.995930 -0.666305 0.000000 2 6 0 -0.000000 0.508311 0.000000 3 8 0 -1.254478 0.280474 0.000000 4 1 0 0.367544 1.534475 0.000000 5 1 0 2.014737 -0.278837 0.000000 6 1 0 0.838982 -1.275732 0.889981 7 1 0 0.838982 -1.275732 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 51.4626221 9.8888641 8.7537097 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.0142613754 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.96D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1905833. 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) = -153.821556560 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14971 -10.28794 -10.20055 -1.01109 -0.74882 Alpha occ. eigenvalues -- -0.59189 -0.46852 -0.44273 -0.42533 -0.39610 Alpha occ. eigenvalues -- -0.34725 -0.25448 Alpha virt. eigenvalues -- -0.04285 0.10946 0.11568 0.16919 0.17087 Alpha virt. eigenvalues -- 0.23552 0.25590 0.52393 0.52500 0.56527 Alpha virt. eigenvalues -- 0.60456 0.61491 0.71577 0.76114 0.85462 Alpha virt. eigenvalues -- 0.85903 0.85992 0.92144 0.93930 0.98893 Alpha virt. eigenvalues -- 1.08044 1.21233 1.40234 1.42062 1.49504 Alpha virt. eigenvalues -- 1.71105 1.78340 1.80335 1.83854 2.01476 Alpha virt. eigenvalues -- 2.10287 2.19757 2.22646 2.23198 2.50499 Alpha virt. eigenvalues -- 2.52633 2.76609 2.87695 3.70951 4.05520 Alpha virt. eigenvalues -- 4.32022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308355 0.305505 -0.071403 -0.100625 0.328421 0.366065 2 C 0.305505 4.676430 0.507059 0.342931 -0.015340 -0.020187 3 O -0.071403 0.507059 8.007930 -0.047449 0.003558 -0.000789 4 H -0.100625 0.342931 -0.047449 0.654244 0.006151 0.003674 5 H 0.328421 -0.015340 0.003558 0.006151 0.575552 -0.025533 6 H 0.366065 -0.020187 -0.000789 0.003674 -0.025533 0.501104 7 H 0.366065 -0.020187 -0.000789 0.003674 -0.025533 -0.017626 7 1 C 0.366065 2 C -0.020187 3 O -0.000789 4 H 0.003674 5 H -0.025533 6 H -0.017626 7 H 0.501104 Mulliken charges: 1 1 C -0.502384 2 C 0.223791 3 O -0.398117 4 H 0.137402 5 H 0.152724 6 H 0.193292 7 H 0.193292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036925 2 C 0.361192 3 O -0.398117 Electronic spatial extent (au): = 170.9729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7422 Y= -0.0388 Z= 0.0000 Tot= 2.7425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2001 YY= -17.0477 ZZ= -17.5626 XY= 0.5988 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5966 YY= 1.5558 ZZ= 1.0409 XY= 0.5988 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3810 YYY= 1.4156 ZZZ= -0.0000 XYY= -0.3303 XXY= -0.4370 XXZ= 0.0000 XZZ= -1.4183 YZZ= -0.6997 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.0568 YYYY= -62.8025 ZZZZ= -21.8620 XXXY= 23.3657 XXXZ= -0.0000 YYYX= 21.1884 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.0234 XXZZ= -24.4282 YYZZ= -13.1406 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.1769 N-N= 6.801426137544D+01 E-N=-4.951223674770D+02 KE= 1.522199889711D+02 Symmetry A' KE= 1.466036785161D+02 Symmetry A" KE= 5.616310455033D+00 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 -0.012500649 -0.000000000 0.021381214 2 6 0.091984468 -0.000000000 0.018818358 3 8 -0.074768509 -0.000000000 -0.036886501 4 1 -0.008354173 0.000000000 0.002999812 5 1 -0.002048614 0.000000000 -0.004482874 6 1 0.002843739 0.001417722 -0.000915004 7 1 0.002843739 -0.001417722 -0.000915004 ------------------------------------------------------------------- Cartesian Forces: Max 0.091984468 RMS 0.028034495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083194781 RMS 0.018845641 Search for a local minimum. Step number 1 out of a maximum of 31 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 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-1.12876069D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02448931 RMS(Int)= 0.00046702 Iteration 2 RMS(Cart)= 0.00064262 RMS(Int)= 0.00010824 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010824 ClnCor: largest displacement from symmetrization is 3.77D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01507 0.00000 -0.05082 -0.05082 2.85935 R2 2.05980 0.00343 0.00000 0.00953 0.00953 2.06933 R3 2.05980 0.00280 0.00000 0.00780 0.00780 2.06760 R4 2.05980 0.00280 0.00000 0.00780 0.00780 2.06760 R5 2.40940 -0.08319 0.00000 -0.10980 -0.10980 2.29960 R6 2.05980 0.00873 0.00000 0.02430 0.02430 2.08410 A1 1.91063 0.00617 0.00000 0.04246 0.04235 1.95298 A2 1.91063 -0.00128 0.00000 -0.01070 -0.01091 1.89973 A3 1.91063 -0.00128 0.00000 -0.01070 -0.01091 1.89973 A4 1.91063 -0.00113 0.00000 -0.00016 -0.00027 1.91037 A5 1.91063 -0.00113 0.00000 -0.00016 -0.00027 1.91037 A6 1.91063 -0.00135 0.00000 -0.02075 -0.02106 1.88958 A7 2.09440 0.00982 0.00000 0.04247 0.04247 2.13686 A8 2.09440 -0.00654 0.00000 -0.03073 -0.03073 2.06366 A9 2.09440 -0.00328 0.00000 -0.01174 -0.01174 2.08266 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 0.00161 0.00000 0.01926 0.01918 -1.02802 D4 2.09440 0.00161 0.00000 0.01926 0.01918 2.11357 D5 1.04720 -0.00161 0.00000 -0.01926 -0.01918 1.02802 D6 -2.09440 -0.00161 0.00000 -0.01926 -0.01918 -2.11357 Item Value Threshold Converged? Maximum Force 0.083195 0.000450 NO RMS Force 0.018846 0.000300 NO Maximum Displacement 0.061711 0.001800 NO RMS Displacement 0.024628 0.001200 NO Predicted change in Energy=-5.768502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009003 0.000000 0.016873 2 6 0 0.028559 0.000000 1.529512 3 8 0 1.071527 0.000000 2.156456 4 1 0 -0.929785 0.000000 2.075294 5 1 0 -1.034867 0.000000 -0.366172 6 1 0 0.516892 0.886651 -0.349732 7 1 0 0.516892 -0.886651 -0.349732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 O 2.396948 1.216898 0.000000 4 H 2.254980 1.102861 2.002957 0.000000 5 H 1.095044 2.173589 3.286419 2.443726 0.000000 6 H 1.094127 2.134520 2.715649 2.959692 1.787282 7 H 1.094127 2.134520 2.715649 2.959692 1.787282 6 7 6 H 0.000000 7 H 1.773301 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.953690 -0.692219 0.000000 2 6 0 0.000000 0.482498 0.000000 3 8 0 -1.208741 0.341829 0.000000 4 1 0 0.425413 1.500008 0.000000 5 1 0 1.999909 -0.368884 0.000000 6 1 0 0.761232 -1.303713 0.886651 7 1 0 0.761232 -1.303713 -0.886651 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9797362 10.2118427 9.1038951 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4706555061 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.23D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/508361/Gau-3915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.000000 0.000000 0.023115 Ang= 2.65 deg. Initial guess orbital symmetries: Occupied (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') 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=1905833. 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) = -153.828076421 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0093 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 -0.005579211 -0.000000000 0.002245220 2 6 0.015104072 0.000000000 0.004607315 3 8 -0.006229569 0.000000000 -0.003336990 4 1 -0.006175784 0.000000000 -0.000241548 5 1 0.000923226 -0.000000000 -0.000429769 6 1 0.000978633 0.000020421 -0.001422114 7 1 0.000978633 -0.000020421 -0.001422114 ------------------------------------------------------------------- Cartesian Forces: Max 0.015104072 RMS 0.004257591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007058389 RMS 0.002428836 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.52D-03 DEPred=-5.77D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4772D-01 Trust test= 1.13D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06938 0.07336 0.15493 Eigenvalues --- 0.16000 0.16000 0.16184 0.21498 0.29145 Eigenvalues --- 0.33938 0.34813 0.34813 0.34891 0.71898 RFO step: Lambda=-3.30272203D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.09706. Iteration 1 RMS(Cart)= 0.01056635 RMS(Int)= 0.00013993 Iteration 2 RMS(Cart)= 0.00015940 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002247 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00110 -0.00493 0.00937 0.00443 2.86379 R2 2.06933 -0.00071 0.00093 -0.00316 -0.00223 2.06710 R3 2.06760 0.00096 0.00076 0.00229 0.00305 2.07065 R4 2.06760 0.00096 0.00076 0.00229 0.00305 2.07065 R5 2.29960 -0.00706 -0.01066 -0.00152 -0.01218 2.28742 R6 2.08410 0.00525 0.00236 0.01420 0.01656 2.10067 A1 1.95298 0.00077 0.00411 0.00108 0.00514 1.95812 A2 1.89973 0.00116 -0.00106 0.00878 0.00768 1.90741 A3 1.89973 0.00116 -0.00106 0.00878 0.00768 1.90741 A4 1.91037 -0.00071 -0.00003 -0.00365 -0.00372 1.90665 A5 1.91037 -0.00071 -0.00003 -0.00365 -0.00372 1.90665 A6 1.88958 -0.00175 -0.00204 -0.01171 -0.01380 1.87578 A7 2.13686 0.00280 0.00412 0.00923 0.01335 2.15022 A8 2.06366 -0.00481 -0.00298 -0.02669 -0.02967 2.03399 A9 2.08266 0.00200 -0.00114 0.01746 0.01632 2.09898 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 -1.02802 0.00039 0.00186 0.00205 0.00391 -1.02411 D4 2.11357 0.00039 0.00186 0.00205 0.00391 2.11748 D5 1.02802 -0.00039 -0.00186 -0.00205 -0.00391 1.02411 D6 -2.11357 -0.00039 -0.00186 -0.00205 -0.00391 -2.11748 Item Value Threshold Converged? Maximum Force 0.007058 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.020461 0.001800 NO RMS Displacement 0.010608 0.001200 NO Predicted change in Energy=-2.428879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009878 -0.000000 0.021248 2 6 0 0.039386 -0.000000 1.535898 3 8 0 1.073279 0.000000 2.165389 4 1 0 -0.938433 -0.000000 2.064650 5 1 0 -1.035604 -0.000000 -0.358777 6 1 0 0.515732 0.883507 -0.357954 7 1 0 0.515732 -0.883507 -0.357954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515450 0.000000 3 O 2.402201 1.210452 0.000000 4 H 2.244483 1.111624 2.014233 0.000000 5 H 1.093862 2.178393 3.289195 2.425374 0.000000 6 H 1.095739 2.143400 2.731063 2.960437 1.785281 7 H 1.095739 2.143400 2.731063 2.960437 1.785281 6 7 6 H 0.000000 7 H 1.767014 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.945833 -0.705317 -0.000000 2 6 0 0.000000 0.478740 -0.000000 3 8 0 -1.205041 0.364409 0.000000 4 1 0 0.467024 1.487500 -0.000000 5 1 0 1.995050 -0.396001 -0.000000 6 1 0 0.751628 -1.323657 0.883507 7 1 0 0.751628 -1.323657 -0.883507 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5237438 10.1613318 9.0747350 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4748531003 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.18D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/508361/Gau-3915.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.000000 0.000000 0.007680 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (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') 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=1905833. 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) = -153.828337597 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0092 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 -0.001305290 0.000000000 0.000387677 2 6 0.001007825 -0.000000000 -0.000481438 3 8 0.000556955 0.000000000 0.000679459 4 1 -0.001049128 0.000000000 -0.000163123 5 1 0.000024805 0.000000000 0.000233754 6 1 0.000382417 -0.000098837 -0.000328165 7 1 0.000382417 0.000098837 -0.000328165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305290 RMS 0.000515631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121038 RMS 0.000452997 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.61D-04 DEPred=-2.43D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 7.5297D-01 1.4117D-01 Trust test= 1.08D+00 RLast= 4.71D-02 DXMaxT set to 4.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06849 0.07317 0.13366 Eigenvalues --- 0.16000 0.16000 0.16442 0.21099 0.28940 Eigenvalues --- 0.33403 0.34813 0.34818 0.34853 0.80669 RFO step: Lambda=-1.23517809D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.17015. Iteration 1 RMS(Cart)= 0.00397018 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 3.13D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86379 0.00005 0.00075 -0.00058 0.00018 2.86396 R2 2.06710 -0.00010 -0.00038 0.00001 -0.00037 2.06673 R3 2.07065 0.00022 0.00052 0.00031 0.00083 2.07147 R4 2.07065 0.00022 0.00052 0.00031 0.00083 2.07147 R5 2.28742 0.00083 -0.00207 0.00242 0.00035 2.28777 R6 2.10067 0.00085 0.00282 0.00049 0.00331 2.10397 A1 1.95812 -0.00034 0.00088 -0.00267 -0.00180 1.95633 A2 1.90741 0.00033 0.00131 0.00104 0.00234 1.90975 A3 1.90741 0.00033 0.00131 0.00104 0.00234 1.90975 A4 1.90665 0.00009 -0.00063 0.00175 0.00111 1.90777 A5 1.90665 0.00009 -0.00063 0.00175 0.00111 1.90777 A6 1.87578 -0.00053 -0.00235 -0.00295 -0.00530 1.87048 A7 2.15022 0.00089 0.00227 0.00281 0.00508 2.15529 A8 2.03399 -0.00112 -0.00505 -0.00291 -0.00796 2.02603 A9 2.09898 0.00023 0.00278 0.00011 0.00288 2.10186 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 -1.02411 0.00012 0.00067 0.00118 0.00184 -1.02227 D4 2.11748 0.00012 0.00067 0.00118 0.00184 2.11932 D5 1.02411 -0.00012 -0.00067 -0.00118 -0.00184 1.02227 D6 -2.11748 -0.00012 -0.00067 -0.00118 -0.00184 -2.11932 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.008562 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-1.188235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010131 -0.000000 0.021976 2 6 0 0.041930 0.000000 1.536625 3 8 0 1.073940 -0.000000 2.169552 4 1 0 -0.940650 0.000000 2.060210 5 1 0 -1.037052 0.000000 -0.354246 6 1 0 0.516089 0.882139 -0.360809 7 1 0 0.516089 -0.882139 -0.360809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515543 0.000000 3 O 2.405679 1.210637 0.000000 4 H 2.240594 1.113374 2.017555 0.000000 5 H 1.093668 2.177061 3.290265 2.416380 0.000000 6 H 1.096176 2.145520 2.737169 2.959998 1.786186 7 H 1.096176 2.145520 2.737169 2.959998 1.786186 6 7 6 H 0.000000 7 H 1.764278 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.945521 -0.707437 -0.000000 2 6 0 0.000000 0.476987 0.000000 3 8 0 -1.205823 0.369136 -0.000000 4 1 0 0.476102 1.483431 0.000000 5 1 0 1.994093 -0.396621 0.000000 6 1 0 0.751632 -1.328597 0.882139 7 1 0 0.751632 -1.328597 -0.882139 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6900233 10.1350599 9.0566056 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4399580190 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.18D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/508361/Gau-3915.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001205 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1905833. 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) = -153.828350107 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 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 -0.000058183 0.000000000 0.000048181 2 6 -0.000063315 -0.000000000 -0.000110018 3 8 -0.000076632 0.000000000 0.000029278 4 1 0.000068513 0.000000000 0.000004728 5 1 0.000020429 0.000000000 0.000131889 6 1 0.000054594 -0.000031217 -0.000052029 7 1 0.000054594 0.000031217 -0.000052029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131889 RMS 0.000055378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184865 RMS 0.000065454 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-05 DEPred=-1.19D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 7.5297D-01 3.8932D-02 Trust test= 1.05D+00 RLast= 1.30D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06843 0.07210 0.12283 Eigenvalues --- 0.16000 0.16052 0.16942 0.20886 0.29021 Eigenvalues --- 0.33860 0.34813 0.34861 0.34926 0.76772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.42106704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08338 -0.08338 Iteration 1 RMS(Cart)= 0.00069992 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.28D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86396 -0.00008 0.00001 -0.00028 -0.00026 2.86370 R2 2.06673 -0.00006 -0.00003 -0.00018 -0.00021 2.06652 R3 2.07147 0.00002 0.00007 0.00002 0.00009 2.07156 R4 2.07147 0.00002 0.00007 0.00002 0.00009 2.07156 R5 2.28777 -0.00005 0.00003 -0.00014 -0.00011 2.28766 R6 2.10397 -0.00006 0.00028 -0.00032 -0.00005 2.10393 A1 1.95633 -0.00018 -0.00015 -0.00105 -0.00120 1.95513 A2 1.90975 0.00008 0.00020 0.00042 0.00062 1.91037 A3 1.90975 0.00008 0.00020 0.00042 0.00062 1.91037 A4 1.90777 0.00005 0.00009 0.00029 0.00038 1.90815 A5 1.90777 0.00005 0.00009 0.00029 0.00038 1.90815 A6 1.87048 -0.00009 -0.00044 -0.00034 -0.00078 1.86970 A7 2.15529 0.00007 0.00042 0.00007 0.00049 2.15579 A8 2.02603 0.00000 -0.00066 0.00047 -0.00019 2.02584 A9 2.10186 -0.00008 0.00024 -0.00054 -0.00030 2.10156 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 -1.02227 0.00000 0.00015 -0.00004 0.00012 -1.02215 D4 2.11932 0.00000 0.00015 -0.00004 0.00012 2.11944 D5 1.02227 -0.00000 -0.00015 0.00004 -0.00012 1.02215 D6 -2.11932 -0.00000 -0.00015 0.00004 -0.00012 -2.11944 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-2.710551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009958 -0.000000 0.021998 2 6 0 0.041971 0.000000 1.536513 3 8 0 1.073565 -0.000000 2.170005 4 1 0 -0.940731 0.000000 2.059816 5 1 0 -1.037192 0.000000 -0.353041 6 1 0 0.516280 0.881921 -0.361395 7 1 0 0.516280 -0.881921 -0.361395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515406 0.000000 3 O 2.405818 1.210578 0.000000 4 H 2.240322 1.113351 2.017308 0.000000 5 H 1.093555 2.176007 3.289537 2.414784 0.000000 6 H 1.096221 2.145882 2.737944 2.960225 1.786373 7 H 1.096221 2.145882 2.737944 2.960225 1.786373 6 7 6 H 0.000000 7 H 1.763842 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.945459 -0.707555 -0.000000 2 6 0 0.000000 0.476743 -0.000000 3 8 0 -1.205815 0.369468 0.000000 4 1 0 0.476264 1.483084 -0.000000 5 1 0 1.993542 -0.395492 -0.000000 6 1 0 0.751982 -1.329233 0.881921 7 1 0 0.751982 -1.329233 -0.881921 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7102453 10.1343429 9.0563156 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4418128769 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.18D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/508361/Gau-3915.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000038 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1905833. 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) = -153.828350392 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0093 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 0.000008873 0.000000000 0.000003254 2 6 -0.000075983 0.000000000 -0.000055160 3 8 0.000045753 0.000000000 0.000050905 4 1 0.000034149 -0.000000000 -0.000008195 5 1 -0.000009464 0.000000000 0.000003484 6 1 -0.000001664 -0.000006210 0.000002856 7 1 -0.000001664 0.000006210 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075983 RMS 0.000026748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065730 RMS 0.000018110 Search for a local minimum. Step number 5 out of a maximum of 31 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= -2.85D-07 DEPred=-2.71D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.92D-03 DXMaxT set to 4.48D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06847 0.07201 0.12437 Eigenvalues --- 0.15607 0.16000 0.16087 0.20706 0.28766 Eigenvalues --- 0.33466 0.34813 0.34828 0.35127 0.79315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.49609064D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09715 -0.10407 0.00692 Iteration 1 RMS(Cart)= 0.00006992 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 -0.00001 -0.00003 -0.00003 -0.00005 2.86365 R2 2.06652 0.00001 -0.00002 0.00004 0.00002 2.06654 R3 2.07156 -0.00001 0.00000 -0.00002 -0.00002 2.07154 R4 2.07156 -0.00001 0.00000 -0.00002 -0.00002 2.07154 R5 2.28766 0.00007 -0.00001 0.00011 0.00010 2.28776 R6 2.10393 -0.00003 -0.00003 -0.00009 -0.00011 2.10381 A1 1.95513 -0.00001 -0.00010 0.00002 -0.00009 1.95504 A2 1.91037 0.00000 0.00004 -0.00003 0.00002 1.91039 A3 1.91037 0.00000 0.00004 -0.00003 0.00002 1.91039 A4 1.90815 0.00000 0.00003 0.00001 0.00004 1.90818 A5 1.90815 0.00000 0.00003 0.00001 0.00004 1.90818 A6 1.86970 -0.00000 -0.00004 0.00002 -0.00002 1.86968 A7 2.15579 0.00002 0.00001 0.00010 0.00012 2.15590 A8 2.02584 -0.00000 0.00004 -0.00002 0.00002 2.02586 A9 2.10156 -0.00002 -0.00005 -0.00008 -0.00013 2.10143 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 -1.02215 -0.00000 -0.00000 0.00000 0.00000 -1.02215 D4 2.11944 -0.00000 -0.00000 0.00000 0.00000 2.11944 D5 1.02215 0.00000 0.00000 -0.00000 -0.00000 1.02215 D6 -2.11944 0.00000 0.00000 -0.00000 -0.00000 -2.11944 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.760801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2106 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1134 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0207 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4561 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4561 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.3288 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3288 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.1259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5174 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.0722 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.4104 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.565 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.435 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.565 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009958 -0.000000 0.021998 2 6 0 0.041971 0.000000 1.536513 3 8 0 1.073565 -0.000000 2.170005 4 1 0 -0.940731 0.000000 2.059816 5 1 0 -1.037192 0.000000 -0.353041 6 1 0 0.516280 0.881921 -0.361395 7 1 0 0.516280 -0.881921 -0.361395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515406 0.000000 3 O 2.405818 1.210578 0.000000 4 H 2.240322 1.113351 2.017308 0.000000 5 H 1.093555 2.176007 3.289537 2.414784 0.000000 6 H 1.096221 2.145882 2.737944 2.960225 1.786373 7 H 1.096221 2.145882 2.737944 2.960225 1.786373 6 7 6 H 0.000000 7 H 1.763842 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.945459 -0.707555 0.000000 2 6 0 -0.000000 0.476743 0.000000 3 8 0 -1.205815 0.369468 -0.000000 4 1 0 0.476264 1.483084 0.000000 5 1 0 1.993542 -0.395492 0.000000 6 1 0 0.751982 -1.329233 0.881921 7 1 0 0.751982 -1.329233 -0.881921 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7102453 10.1343429 9.0563156 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15005 -10.28210 -10.19739 -1.04637 -0.75073 Alpha occ. eigenvalues -- -0.58207 -0.47598 -0.44427 -0.43380 -0.39894 Alpha occ. eigenvalues -- -0.36185 -0.25500 Alpha virt. eigenvalues -- -0.02744 0.10908 0.11718 0.16900 0.17290 Alpha virt. eigenvalues -- 0.25450 0.26691 0.52231 0.53292 0.57228 Alpha virt. eigenvalues -- 0.60332 0.66798 0.71816 0.78200 0.84526 Alpha virt. eigenvalues -- 0.85076 0.85137 0.92473 0.93561 0.99163 Alpha virt. eigenvalues -- 1.08366 1.21848 1.39361 1.44740 1.51463 Alpha virt. eigenvalues -- 1.70636 1.79666 1.79814 1.83676 2.03531 Alpha virt. eigenvalues -- 2.13256 2.20465 2.22896 2.32100 2.52759 Alpha virt. eigenvalues -- 2.59798 2.84301 2.94090 3.77526 4.06289 Alpha virt. eigenvalues -- 4.33307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354417 0.302091 -0.075811 -0.119164 0.331343 0.359783 2 C 0.302091 4.597536 0.563834 0.347693 -0.012559 -0.020330 3 O -0.075811 0.563834 7.937356 -0.054737 0.003464 -0.000517 4 H -0.119164 0.347693 -0.054737 0.701029 0.006620 0.004478 5 H 0.331343 -0.012559 0.003464 0.006620 0.565012 -0.024627 6 H 0.359783 -0.020330 -0.000517 0.004478 -0.024627 0.510170 7 H 0.359783 -0.020330 -0.000517 0.004478 -0.024627 -0.018194 7 1 C 0.359783 2 C -0.020330 3 O -0.000517 4 H 0.004478 5 H -0.024627 6 H -0.018194 7 H 0.510170 Mulliken charges: 1 1 C -0.512443 2 C 0.242065 3 O -0.373073 4 H 0.109603 5 H 0.155374 6 H 0.189236 7 H 0.189236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021404 2 C 0.351668 3 O -0.373073 Electronic spatial extent (au): = 167.3572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4989 Y= -0.3659 Z= 0.0000 Tot= 2.5255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8698 YY= -17.4810 ZZ= -17.5236 XY= 0.7153 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2450 YY= 1.1438 ZZ= 1.1012 XY= 0.7153 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1148 YYY= 0.8834 ZZZ= 0.0000 XYY= -0.5682 XXY= -0.4574 XXZ= 0.0000 XZZ= -1.6503 YZZ= -0.4884 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.2364 YYYY= -68.5095 ZZZZ= -21.8058 XXXY= 24.2258 XXXZ= 0.0000 YYYX= 22.6614 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.5333 XXZZ= -23.1470 YYZZ= -13.8714 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.7830 N-N= 6.944181287688D+01 E-N=-4.980548971476D+02 KE= 1.524161884247D+02 Symmetry A' KE= 1.467621014390D+02 Symmetry A" KE= 5.654086985672D+00 B after Tr= 0.003609 0.000000 -0.002969 Rot= 1.000000 -0.000000 -0.000152 -0.000000 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.51540555 B2=1.21057782 B3=1.11335054 B4=1.0935549 B5=1.09622142 B6=1.09622142 A1=123.51743996 A2=116.07216916 A3=112.02066074 A4=109.4561338 A5=109.4561338 D1=180. D2=180. D3=-58.56496376 D4=58.56496376 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2H4O1\BESSELMAN\23-Jul-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O acetaldehyde\ \0,1\C,-0.0099582579,0.,0.0219975302\C,0.0419707812,0.,1.5365130772\O, 1.0735650284,0.,2.1700049684\H,-0.940731413,0.,2.0598158865\H,-1.03719 18018,0.,-0.3530405549\H,0.5162801814,0.8819208125,-0.3613954537\H,0.5 162801814,-0.8819208125,-0.3613954537\\Version=ES64L-G16RevC.01\State= 1-A'\HF=-153.8283504\RMSD=3.422e-09\RMSF=2.675e-05\Dipole=-0.702992,0. ,-0.7021886\Quadrupole=-0.2625769,0.8187248,-0.5561479,0.,-1.3594962,0 .\PG=CS [SG(C2H2O1),X(H2)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:09:44 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-13362/508361/Gau-3915.chk" ------------------ C2H4O acetaldehyde ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0099582579,0.,0.0219975302 C,0,0.0419707812,0.,1.5365130772 O,0,1.0735650284,0.,2.1700049684 H,0,-0.940731413,0.,2.0598158865 H,0,-1.0371918018,0.,-0.3530405549 H,0,0.5162801814,0.8819208125,-0.3613954537 H,0,0.5162801814,-0.8819208125,-0.3613954537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2106 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1134 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.0207 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.4561 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.4561 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.3288 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.3288 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.1259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.5174 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.0722 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.4104 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -58.565 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 121.435 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 58.565 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -121.435 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 -0.009958 -0.000000 0.021998 2 6 0 0.041971 0.000000 1.536513 3 8 0 1.073565 -0.000000 2.170005 4 1 0 -0.940731 0.000000 2.059816 5 1 0 -1.037192 0.000000 -0.353041 6 1 0 0.516280 0.881921 -0.361395 7 1 0 0.516280 -0.881921 -0.361395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515406 0.000000 3 O 2.405818 1.210578 0.000000 4 H 2.240322 1.113351 2.017308 0.000000 5 H 1.093555 2.176007 3.289537 2.414784 0.000000 6 H 1.096221 2.145882 2.737944 2.960225 1.786373 7 H 1.096221 2.145882 2.737944 2.960225 1.786373 6 7 6 H 0.000000 7 H 1.763842 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 0.945459 -0.707555 -0.000000 2 6 0 0.000000 0.476743 0.000000 3 8 0 -1.205815 0.369468 0.000000 4 1 0 0.476264 1.483084 0.000000 5 1 0 1.993542 -0.395492 -0.000000 6 1 0 0.751982 -1.329233 0.881921 7 1 0 0.751982 -1.329233 -0.881921 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7102453 10.1343429 9.0563156 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4418128769 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 53 RedAO= T EigKep= 6.18D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/508361/Gau-3915.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1905833. 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) = -153.828350392 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=1908862. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.34D-15 4.76D-09 XBig12= 2.38D+01 3.25D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.34D-15 4.76D-09 XBig12= 7.44D+00 8.36D-01. 21 vectors produced by pass 2 Test12= 2.34D-15 4.76D-09 XBig12= 3.48D-02 4.37D-02. 21 vectors produced by pass 3 Test12= 2.34D-15 4.76D-09 XBig12= 7.86D-05 1.88D-03. 21 vectors produced by pass 4 Test12= 2.34D-15 4.76D-09 XBig12= 6.96D-08 5.48D-05. 9 vectors produced by pass 5 Test12= 2.34D-15 4.76D-09 XBig12= 4.74D-11 1.68D-06. 2 vectors produced by pass 6 Test12= 2.34D-15 4.76D-09 XBig12= 2.06D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 116 with 21 vectors. Isotropic polarizability for W= 0.000000 23.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15005 -10.28210 -10.19739 -1.04637 -0.75073 Alpha occ. eigenvalues -- -0.58207 -0.47598 -0.44427 -0.43380 -0.39894 Alpha occ. eigenvalues -- -0.36185 -0.25500 Alpha virt. eigenvalues -- -0.02744 0.10908 0.11718 0.16900 0.17290 Alpha virt. eigenvalues -- 0.25450 0.26691 0.52231 0.53292 0.57228 Alpha virt. eigenvalues -- 0.60332 0.66798 0.71816 0.78200 0.84526 Alpha virt. eigenvalues -- 0.85076 0.85137 0.92473 0.93561 0.99163 Alpha virt. eigenvalues -- 1.08366 1.21848 1.39361 1.44740 1.51463 Alpha virt. eigenvalues -- 1.70636 1.79666 1.79814 1.83676 2.03531 Alpha virt. eigenvalues -- 2.13256 2.20465 2.22896 2.32100 2.52759 Alpha virt. eigenvalues -- 2.59798 2.84301 2.94090 3.77526 4.06289 Alpha virt. eigenvalues -- 4.33307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354417 0.302091 -0.075811 -0.119164 0.331343 0.359783 2 C 0.302091 4.597536 0.563834 0.347693 -0.012559 -0.020330 3 O -0.075811 0.563834 7.937356 -0.054737 0.003464 -0.000517 4 H -0.119164 0.347693 -0.054737 0.701029 0.006620 0.004478 5 H 0.331343 -0.012559 0.003464 0.006620 0.565012 -0.024627 6 H 0.359783 -0.020330 -0.000517 0.004478 -0.024627 0.510170 7 H 0.359783 -0.020330 -0.000517 0.004478 -0.024627 -0.018194 7 1 C 0.359783 2 C -0.020330 3 O -0.000517 4 H 0.004478 5 H -0.024627 6 H -0.018194 7 H 0.510170 Mulliken charges: 1 1 C -0.512443 2 C 0.242065 3 O -0.373073 4 H 0.109603 5 H 0.155374 6 H 0.189236 7 H 0.189236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021404 2 C 0.351669 3 O -0.373073 APT charges: 1 1 C -0.103354 2 C 0.772374 3 O -0.614456 4 H -0.093616 5 H -0.005864 6 H 0.022458 7 H 0.022458 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064303 2 C 0.678759 3 O -0.614456 Electronic spatial extent (au): = 167.3572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4989 Y= -0.3659 Z= 0.0000 Tot= 2.5255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8698 YY= -17.4810 ZZ= -17.5236 XY= 0.7153 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2450 YY= 1.1438 ZZ= 1.1012 XY= 0.7153 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1148 YYY= 0.8834 ZZZ= 0.0000 XYY= -0.5682 XXY= -0.4574 XXZ= 0.0000 XZZ= -1.6503 YZZ= -0.4884 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.2364 YYYY= -68.5095 ZZZZ= -21.8058 XXXY= 24.2258 XXXZ= 0.0000 YYYX= 22.6614 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.5333 XXZZ= -23.1470 YYZZ= -13.8714 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.7830 N-N= 6.944181287688D+01 E-N=-4.980548965344D+02 KE= 1.524161882184D+02 Symmetry A' KE= 1.467621012467D+02 Symmetry A" KE= 5.654086971658D+00 Exact polarizability: 28.666 -0.641 24.746 0.000 -0.000 17.177 Approx polarizability: 44.796 1.027 30.415 0.000 -0.000 23.093 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 --- -169.4247 -4.9978 -4.8644 -0.0017 0.0005 0.0009 Low frequencies --- 6.8218 507.6748 758.6206 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.7564739 2.9216252 7.0466380 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 -- -169.4247 507.6748 758.6206 Red. masses -- 1.1914 2.7211 1.1799 Frc consts -- 0.0201 0.4132 0.4001 IR Inten -- 7.2908 11.9373 1.8324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 -0.07 -0.00 -0.00 -0.00 -0.07 2 6 0.00 0.00 -0.09 -0.09 -0.18 -0.00 0.00 0.00 -0.09 3 8 0.00 -0.00 0.07 -0.13 0.20 0.00 0.00 -0.00 0.04 4 1 -0.00 0.00 -0.41 0.08 -0.26 0.00 -0.00 0.00 0.59 5 1 0.00 -0.00 0.52 0.02 0.45 0.00 -0.00 -0.00 0.29 6 1 -0.38 -0.26 -0.25 0.52 -0.16 0.01 -0.31 0.39 0.15 7 1 0.38 0.26 -0.25 0.52 -0.16 -0.01 0.31 -0.39 0.15 4 5 6 A' A' A" Frequencies -- 934.5448 1110.4632 1141.0891 Red. masses -- 2.3223 1.9431 1.7120 Frc consts -- 1.1950 1.4117 1.3134 IR Inten -- 12.8006 39.2711 1.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.14 -0.00 -0.09 -0.17 -0.00 0.00 0.00 -0.14 2 6 -0.07 0.18 0.00 -0.02 0.21 0.00 0.00 -0.00 0.21 3 8 -0.10 0.01 -0.00 0.04 -0.05 -0.00 -0.00 0.00 -0.04 4 1 -0.30 0.28 -0.00 -0.04 0.23 -0.00 0.00 -0.00 -0.68 5 1 0.39 -0.71 -0.00 -0.26 0.44 0.00 0.00 -0.00 0.27 6 1 -0.11 -0.10 -0.04 0.50 -0.21 0.10 -0.20 0.39 0.11 7 1 -0.11 -0.10 0.04 0.50 -0.21 -0.10 0.20 -0.39 0.11 7 8 9 A' A' A' Frequencies -- 1400.4249 1449.5747 1497.7327 Red. masses -- 1.2058 1.2068 1.0579 Frc consts -- 1.3933 1.4941 1.3981 IR Inten -- 9.6663 17.1906 11.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.00 0.05 -0.04 -0.00 0.06 -0.00 0.00 2 6 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.01 0.02 0.00 3 8 0.02 0.02 0.00 -0.06 -0.04 0.00 0.02 -0.00 -0.00 4 1 -0.34 0.14 -0.00 0.87 -0.31 -0.00 -0.04 0.04 -0.00 5 1 -0.12 0.43 0.00 -0.00 0.15 0.00 -0.11 0.50 -0.00 6 1 -0.27 0.41 0.28 -0.13 0.15 0.09 -0.36 -0.36 -0.33 7 1 -0.27 0.41 -0.28 -0.13 0.15 -0.09 -0.36 -0.36 0.33 10 11 12 A" A' A' Frequencies -- 1505.3991 1836.9575 2904.9114 Red. masses -- 1.0470 9.7011 1.0845 Frc consts -- 1.3980 19.2873 5.3919 IR Inten -- 6.4162 149.5477 138.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.03 0.70 0.01 -0.00 -0.03 -0.08 0.00 3 8 0.00 -0.00 0.01 -0.47 -0.04 0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 0.03 -0.23 0.39 -0.00 0.40 0.91 -0.00 5 1 -0.00 0.00 0.73 -0.12 0.23 -0.00 -0.04 -0.03 0.00 6 1 0.48 -0.03 0.05 0.03 -0.08 -0.04 0.00 0.00 -0.00 7 1 -0.48 0.03 0.05 0.03 -0.08 0.04 0.00 0.00 0.00 13 14 15 A' A" A' Frequencies -- 3056.5610 3122.9477 3148.4690 Red. masses -- 1.0355 1.1001 1.1043 Frc consts -- 5.6998 6.3212 6.4496 IR Inten -- 1.4026 5.2725 19.9547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.00 0.00 0.00 -0.09 -0.08 -0.05 -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 0.00 0.00 0.00 4 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.00 5 1 0.47 0.15 -0.00 -0.00 -0.00 -0.02 0.83 0.25 -0.00 6 1 -0.11 -0.34 0.50 -0.13 -0.41 0.56 0.05 0.19 -0.28 7 1 -0.11 -0.34 -0.50 0.13 0.41 0.56 0.05 0.19 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 32.395140 178.081718 199.279849 X 0.878723 0.477333 0.000000 Y -0.477333 0.878723 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.67367 0.48637 0.43463 Rotational constants (GHZ): 55.71025 10.13434 9.05632 1 imaginary frequencies ignored. Zero-point vibrational energy 145797.1 (Joules/Mol) 34.84634 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 730.43 1091.49 1344.60 1597.71 1641.77 (Kelvin) 2014.90 2085.61 2154.90 2165.93 2642.97 4179.52 4397.71 4493.23 4529.94 Zero-point correction= 0.055531 (Hartree/Particle) Thermal correction to Energy= 0.058790 Thermal correction to Enthalpy= 0.059735 Thermal correction to Gibbs Free Energy= 0.031171 Sum of electronic and zero-point Energies= -153.772819 Sum of electronic and thermal Energies= -153.769560 Sum of electronic and thermal Enthalpies= -153.768616 Sum of electronic and thermal Free Energies= -153.797179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.892 9.255 60.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.669 Vibrational 35.114 3.293 1.176 Vibration 1 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.459532D-14 -14.337685 -33.013739 Total V=0 0.160274D+12 11.204862 25.800149 Vib (Bot) 0.329737D-25 -25.481832 -58.674087 Vib (Bot) 1 0.321525D+00 -0.492786 -1.134681 Vib (V=0) 0.115004D+01 0.060715 0.139801 Vib (V=0) 1 0.109446D+01 0.039198 0.090258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.121374D+05 4.084127 9.404050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008882 -0.000000000 0.000003269 2 6 -0.000075952 0.000000000 -0.000055146 3 8 0.000045723 -0.000000000 0.000050885 4 1 0.000034149 -0.000000000 -0.000008197 5 1 -0.000009470 0.000000000 0.000003480 6 1 -0.000001666 -0.000006211 0.000002854 7 1 -0.000001666 0.000006211 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075952 RMS 0.000026738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065694 RMS 0.000018104 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 --- -0.00136 0.04756 0.05590 0.05736 0.12020 Eigenvalues --- 0.12639 0.13563 0.15741 0.22392 0.28698 Eigenvalues --- 0.30144 0.33946 0.34377 0.34929 0.88942 Eigenvalue 1 is -1.36D-03 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D2 1 0.43243 0.43243 0.41013 0.41013 0.39035 D1 A4 A5 A3 A2 1 0.36804 0.02530 -0.02530 -0.01461 0.01461 Angle between quadratic step and forces= 35.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.84D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 -0.00001 0.00000 -0.00007 -0.00007 2.86364 R2 2.06652 0.00001 0.00000 0.00002 0.00002 2.06654 R3 2.07156 -0.00001 0.00000 -0.00002 -0.00002 2.07154 R4 2.07156 -0.00001 0.00000 -0.00002 -0.00002 2.07154 R5 2.28766 0.00007 0.00000 0.00009 0.00009 2.28775 R6 2.10393 -0.00003 0.00000 -0.00012 -0.00012 2.10381 A1 1.95513 -0.00001 0.00000 -0.00009 -0.00009 1.95504 A2 1.91037 0.00000 0.00000 0.00002 0.00002 1.91039 A3 1.91037 0.00000 0.00000 0.00002 0.00002 1.91039 A4 1.90815 0.00000 0.00000 0.00002 0.00002 1.90817 A5 1.90815 0.00000 0.00000 0.00002 0.00002 1.90817 A6 1.86970 -0.00000 0.00000 -0.00001 -0.00001 1.86969 A7 2.15579 0.00002 0.00000 0.00010 0.00010 2.15589 A8 2.02584 -0.00000 0.00000 0.00002 0.00002 2.02586 A9 2.10156 -0.00002 0.00000 -0.00012 -0.00012 2.10143 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 -1.02215 -0.00000 0.00000 -0.00001 -0.00001 -1.02216 D4 2.11944 -0.00000 0.00000 -0.00001 -0.00001 2.11943 D5 1.02215 0.00000 0.00000 0.00001 0.00001 1.02216 D6 -2.11944 0.00000 0.00000 0.00001 0.00001 -2.11943 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.478572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2106 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1134 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0207 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4561 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4561 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.3288 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3288 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.1259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5174 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.0722 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.4104 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.565 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.435 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.565 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.435 -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 0.993613D+00 0.252551D+01 0.842420D+01 x -0.702992D+00 -0.178683D+01 -0.596021D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.702189D+00 -0.178479D+01 -0.595340D+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 0.235297D+02 0.348674D+01 0.387953D+01 aniso 0.101771D+02 0.150809D+01 0.167798D+01 xx 0.266566D+02 0.395010D+01 0.439507D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.171765D+02 0.254530D+01 0.283202D+01 zx 0.206145D+01 0.305475D+00 0.339887D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.267560D+02 0.396484D+01 0.441148D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04270973 0.00000000 -0.01606292 6 -1.99826999 -0.00000000 -2.10808827 8 -1.46758255 -0.00000000 -4.33334367 1 -4.01030005 -0.00000000 -1.49307089 1 -0.91312680 -0.00000000 1.85820387 1 1.17266516 -1.66658880 -0.20763334 1 1.17266516 1.66658880 -0.20763334 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.993613D+00 0.252551D+01 0.842420D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.993613D+00 0.252551D+01 0.842420D+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 0.235297D+02 0.348674D+01 0.387953D+01 aniso 0.101771D+02 0.150809D+01 0.167798D+01 xx 0.246449D+02 0.365200D+01 0.406340D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.171765D+02 0.254530D+01 0.283202D+01 zx 0.520954D-01 0.771975D-02 0.858938D-02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.287677D+02 0.426293D+01 0.474315D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C2H4O1\BESSELMAN\23-Jul-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H4O acetaldehyde\\0,1\C,-0.0099582579,0.,0.0219975302\C,0.04197 07812,0.,1.5365130772\O,1.0735650284,0.,2.1700049684\H,-0.940731413,0. ,2.0598158865\H,-1.0371918018,0.,-0.3530405549\H,0.5162801814,0.881920 8125,-0.3613954537\H,0.5162801814,-0.8819208125,-0.3613954537\\Version =ES64L-G16RevC.01\State=1-A'\HF=-153.8283504\RMSD=1.383e-09\RMSF=2.674 e-05\ZeroPoint=0.0555312\Thermal=0.0587904\ETot=-153.76956\HTot=-153.7 686158\GTot=-153.7971793\Dipole=-0.7029919,0.,-0.7021886\DipoleDeriv=0 .0824929,0.,0.2028299,0.,0.028678,0.,0.0156532,0.,-0.4212325,0.9562977 ,0.,0.0191131,0.,0.1877412,0.,0.1099204,0.,1.1730845,-0.7839902,0.,-0. 2742735,0.,-0.337828,0.,-0.2260278,0.,-0.7215496,-0.2290449,0.,0.14623 69,0.,0.0666458,0.,0.1151197,0.,-0.1184485,-0.1112577,0.,-0.0792202,0. ,0.0713952,0.,-0.0206919,0.,0.02227,0.0427511,-0.0728036,-0.0073431,-0 .0633347,-0.0083161,0.0454289,0.0030131,0.0258977,0.032938,0.0427511,0 .0728036,-0.0073431,0.0633347,-0.0083161,-0.0454289,0.0030131,-0.02589 77,0.032938\Polar=26.6565706,0.,17.1765113,2.0614508,0.,26.7560473\Qua drupole=-0.2625769,0.8187252,-0.5561482,0.,-1.3594964,0.\PG=CS [SG(C2H 2O1),X(H2)]\NImag=1\\0.59782582,0.,0.52871986,0.01199973,0.,0.46866296 ,-0.09426817,0.,0.02379829,0.90543032,0.,-0.08000336,0.,0.,0.20705858, 0.00841805,0.,-0.19196515,0.18137700,0.,0.64050404,0.00203443,0.,-0.03 010931,-0.61251811,0.,-0.30090374,0.66292931,0.,0.01440901,0.,0.,-0.06 304849,0.,0.,0.02157370,-0.04674752,0.,-0.02991575,-0.29828361,0.,-0.2 8870239,0.35499216,0.,0.30023479,0.00158296,0.,-0.00135269,-0.19676038 ,0.,0.10124928,-0.05303526,0.,-0.00494961,0.24605105,0.,0.02282956,0., 0.,-0.06206750,0.,0.,0.02166497,0.,0.,0.01990898,0.02334282,0.,-0.0104 7664,0.09508226,0.,-0.13037788,-0.02249886,0.,0.02344622,-0.09693532,0 .,0.12425793,-0.29097801,0.,-0.08672254,0.00119926,0.,0.00471515,0.001 02412,0.,-0.00152571,0.00090616,0.,-0.00067189,0.31253561,0.,-0.049939 41,0.,0.,-0.00394077,0.,0.,0.00287312,0.,0.,-0.00014504,0.,0.,0.047768 91,-0.08188945,0.,-0.08145715,-0.03776102,0.,-0.00301471,0.00072891,0. ,-0.01076658,0.00161297,0.,0.00105440,0.09360394,0.,0.08579774,-0.1080 9852,-0.10655120,0.04119326,-0.00154147,0.00298691,0.00257213,-0.00021 724,-0.00093978,-0.00174285,0.00062773,0.00041535,0.00084049,-0.012343 57,-0.02508514,0.01185233,0.11322609,-0.10524756,-0.21800783,0.0757537 8,0.00096848,0.00100077,-0.00122912,0.00062532,0.00126385,0.00009207,0 .00038168,-0.00109548,-0.00029385,0.00136107,0.00169160,-0.00180659,0. 11554244,0.23644320,0.04243819,0.08061637,-0.07742413,0.01789354,0.029 68760,-0.01322195,-0.00110458,-0.00398048,0.00285186,0.00018769,-0.003 40323,-0.00395202,-0.00469948,-0.01094317,0.00419315,-0.04820065,-0.08 224669,0.08280652,-0.10809852,0.10655120,0.04119326,-0.00154147,-0.002 98691,0.00257213,-0.00021724,0.00093978,-0.00174285,0.00062773,-0.0004 1535,0.00084049,-0.01234357,0.02508514,0.01185233,0.00834697,-0.013631 43,-0.00651471,0.11322609,0.10524756,-0.21800783,-0.07575378,-0.000968 48,0.00100077,0.00122912,-0.00062532,0.00126385,-0.00009207,-0.0003816 8,-0.00109548,0.00029385,-0.00136107,0.00169160,0.00180659,0.01363143, -0.02129610,-0.00973039,-0.11554244,0.23644320,0.04243819,-0.08061637, -0.07742413,0.01789354,-0.02968760,-0.01322195,-0.00110458,0.00398048, 0.00285186,0.00018769,0.00340323,-0.00395202,-0.00469948,0.01094317,0. 00419315,-0.00651471,0.00973039,0.00474657,-0.04820065,0.08224669,0.08 280652\\-0.00000888,0.,-0.00000327,0.00007595,0.,0.00005515,-0.0000457 2,0.,-0.00005088,-0.00003415,0.,0.00000820,0.00000947,0.,-0.00000348,0 .00000167,0.00000621,-0.00000285,0.00000167,-0.00000621,-0.00000285\\\ @ The archive entry for this job was punched. THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:10:21 2020.