Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269120/Gau-384750.inp" -scrdir="/scratch/webmo-1704971/269120/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 384751. 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 8-Jul-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C2H4O ----- 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 0. D3 120. D4 -120. 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) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 120.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -120.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 60.0 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 2.541985 3.143511 0.000000 6 H 1.090000 2.163046 3.140998 2.640345 1.779963 7 H 1.090000 2.163046 3.140998 2.640345 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 -0.447064 -1.608030 0.000000 6 1 0 -1.622819 -0.611135 0.889981 7 1 0 -1.622819 -0.611135 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 51.4626221 9.8888641 8.7537097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.0255265929 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= 105 RedAO= T EigKep= 2.12D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=23445454. 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) = -153.877668251 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0055 ********************************************************************** 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') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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 -- -19.13408 -10.28163 -10.19097 -1.02578 -0.75797 Alpha occ. eigenvalues -- -0.60179 -0.48099 -0.45245 -0.43687 -0.40691 Alpha occ. eigenvalues -- -0.36360 -0.27036 Alpha virt. eigenvalues -- -0.05892 0.00293 0.02274 0.04398 0.04536 Alpha virt. eigenvalues -- 0.07267 0.07357 0.08822 0.12230 0.13434 Alpha virt. eigenvalues -- 0.14416 0.16717 0.20817 0.22143 0.23934 Alpha virt. eigenvalues -- 0.24526 0.27059 0.27859 0.36791 0.40562 Alpha virt. eigenvalues -- 0.40799 0.46358 0.48818 0.51950 0.53941 Alpha virt. eigenvalues -- 0.54051 0.57330 0.61965 0.62388 0.66819 Alpha virt. eigenvalues -- 0.73801 0.75470 0.80481 0.83492 1.00823 Alpha virt. eigenvalues -- 1.01246 1.04467 1.06945 1.08869 1.11575 Alpha virt. eigenvalues -- 1.11918 1.23617 1.27242 1.31130 1.42454 Alpha virt. eigenvalues -- 1.50938 1.52120 1.60751 1.66358 1.74253 Alpha virt. eigenvalues -- 1.84588 1.85990 1.94758 1.95665 2.16263 Alpha virt. eigenvalues -- 2.18730 2.19604 2.30234 2.32934 2.38500 Alpha virt. eigenvalues -- 2.42831 2.48879 2.61564 2.66236 2.71316 Alpha virt. eigenvalues -- 2.78653 2.79164 3.02089 3.10936 3.20880 Alpha virt. eigenvalues -- 3.27136 3.29963 3.30076 3.34301 3.41967 Alpha virt. eigenvalues -- 3.42974 3.52306 3.63083 3.91572 4.18631 Alpha virt. eigenvalues -- 4.22133 4.31787 5.00611 5.11112 5.80534 Alpha virt. eigenvalues -- 6.77391 6.81459 6.97646 7.14151 7.19081 Alpha virt. eigenvalues -- 23.84994 23.97998 49.90055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994913 0.316379 -0.078699 -0.055847 0.423322 0.396293 2 C 0.316379 4.722525 0.419885 0.387629 -0.042588 -0.032248 3 O -0.078699 0.419885 8.100400 -0.055721 0.003532 0.000435 4 H -0.055847 0.387629 -0.055721 0.612929 0.004399 0.000510 5 H 0.423322 -0.042588 0.003532 0.004399 0.511274 -0.024496 6 H 0.396293 -0.032248 0.000435 0.000510 -0.024496 0.554565 7 H 0.396293 -0.032248 0.000435 0.000510 -0.024496 -0.028862 7 1 C 0.396293 2 C -0.032248 3 O 0.000435 4 H 0.000510 5 H -0.024496 6 H -0.028862 7 H 0.554565 Mulliken charges: 1 1 C -0.392654 2 C 0.260666 3 O -0.390266 4 H 0.105591 5 H 0.149055 6 H 0.133804 7 H 0.133804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024008 2 C 0.366258 3 O -0.390266 Electronic spatial extent (au): = 172.3108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1405 Y= 0.0524 Z= 0.0000 Tot= 3.1410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8844 YY= -17.5140 ZZ= -18.2115 XY= -0.7054 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6811 YY= 1.6893 ZZ= 0.9918 XY= -0.7054 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1159 YYY= 1.4611 ZZZ= 0.0000 XYY= 0.0923 XXY= -1.2338 XXZ= 0.0000 XZZ= -0.0117 YZZ= 0.1995 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.0453 YYYY= -63.9519 ZZZZ= -24.8499 XXXY= -23.0152 XXXZ= -0.0000 YYYX= -23.3316 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.4838 XXZZ= -23.5990 YYZZ= -16.2480 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.5674 N-N= 6.802552659285D+01 E-N=-4.958956927740D+02 KE= 1.530286917283D+02 Symmetry A' KE= 1.473596895798D+02 Symmetry A" KE= 5.669002148455D+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 0.000755041 0.000000000 0.022377322 2 6 0.091718760 0.000000000 0.014050020 3 8 -0.078557286 0.000000000 -0.037324420 4 1 -0.005977299 0.000000000 0.002221176 5 1 -0.000719253 -0.000000000 0.002101227 6 1 -0.003609981 -0.000253666 -0.001712663 7 1 -0.003609981 0.000253666 -0.001712663 ------------------------------------------------------------------- Cartesian Forces: Max 0.091718760 RMS 0.028244731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086694853 RMS 0.019824398 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=-1.26653974D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03213452 RMS(Int)= 0.00073409 Iteration 2 RMS(Cart)= 0.00097505 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000386 ClnCor: largest displacement from symmetrization is 6.63D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02105 0.00000 -0.07068 -0.07068 2.83950 R2 2.05980 -0.00138 0.00000 -0.00382 -0.00382 2.05598 R3 2.05980 0.00248 0.00000 0.00687 0.00687 2.06667 R4 2.05980 0.00248 0.00000 0.00687 0.00687 2.06667 R5 2.40940 -0.08669 0.00000 -0.11421 -0.11421 2.29519 R6 2.05980 0.00629 0.00000 0.01743 0.01743 2.07723 A1 1.91063 -0.00217 0.00000 -0.00821 -0.00820 1.90243 A2 1.91063 0.00116 0.00000 0.00452 0.00452 1.91516 A3 1.91063 0.00116 0.00000 0.00452 0.00452 1.91516 A4 1.91063 0.00142 0.00000 0.01256 0.01257 1.92321 A5 1.91063 0.00142 0.00000 0.01256 0.01257 1.92321 A6 1.91063 -0.00298 0.00000 -0.02595 -0.02595 1.88468 A7 2.09440 0.01190 0.00000 0.05116 0.05116 2.14555 A8 2.09440 -0.00705 0.00000 -0.03193 -0.03193 2.06246 A9 2.09440 -0.00485 0.00000 -0.01923 -0.01923 2.07517 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.09440 0.00112 0.00000 0.01313 0.01312 2.10752 D4 -1.04720 0.00112 0.00000 0.01313 0.01312 -1.03407 D5 -2.09440 -0.00112 0.00000 -0.01313 -0.01312 -2.10752 D6 1.04720 -0.00112 0.00000 -0.01313 -0.01312 1.03407 Item Value Threshold Converged? Maximum Force 0.086695 0.000450 NO RMS Force 0.019824 0.000300 NO Maximum Displacement 0.077610 0.001800 NO RMS Displacement 0.032330 0.001200 NO Predicted change in Energy=-6.486213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008358 0.000000 0.017028 2 6 0 0.033006 0.000000 1.519422 3 8 0 1.063113 0.000000 2.162885 4 1 0 -0.927367 0.000000 2.054185 5 1 0 1.031104 0.000000 -0.354034 6 1 0 -0.523999 -0.884683 -0.343493 7 1 0 -0.523999 0.884683 -0.343493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502596 0.000000 3 O 2.391069 1.214564 0.000000 4 H 2.241783 1.099221 1.993446 0.000000 5 H 1.087978 2.122743 2.517123 3.104050 0.000000 6 H 1.093637 2.136204 3.095726 2.587321 1.789167 7 H 1.093637 2.136204 3.095726 2.587321 1.789167 6 7 6 H 0.000000 7 H 1.769365 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 -0.947538 -0.692934 0.000000 2 6 0 -0.000000 0.473242 -0.000000 3 8 0 1.207544 0.342843 -0.000000 4 1 0 -0.424818 1.487056 -0.000000 5 1 0 -0.372542 -1.616555 0.000000 6 1 0 -1.588880 -0.647546 0.884683 7 1 0 -1.588880 -0.647546 -0.884683 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7905857 10.2628365 9.1642243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7232072205 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= 105 RedAO= T EigKep= 1.80D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.000000 0.000000 -0.021692 Ang= -2.49 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') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23445454. 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) = -153.885262097 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 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 -0.000460848 0.000000000 0.003447880 2 6 0.019700576 -0.000000000 0.005021950 3 8 -0.010443809 -0.000000000 -0.004900713 4 1 -0.006596708 0.000000000 -0.000311126 5 1 0.000057577 0.000000000 -0.001568866 6 1 -0.001128394 0.000465731 -0.000844562 7 1 -0.001128394 -0.000465731 -0.000844562 ------------------------------------------------------------------- Cartesian Forces: Max 0.019700576 RMS 0.005385200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011454064 RMS 0.003322537 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= -7.59D-03 DEPred=-6.49D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6713D-01 Trust test= 1.17D+00 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.07173 0.07226 0.15631 Eigenvalues --- 0.16000 0.16000 0.16133 0.21056 0.29258 Eigenvalues --- 0.34251 0.34813 0.34813 0.34870 0.69193 RFO step: Lambda=-4.79538451D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14173. Iteration 1 RMS(Cart)= 0.01713143 RMS(Int)= 0.00029219 Iteration 2 RMS(Cart)= 0.00031077 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003576 ClnCor: largest displacement from symmetrization is 9.50D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83950 -0.00015 -0.01002 0.01051 0.00049 2.83998 R2 2.05598 0.00059 -0.00054 0.00249 0.00195 2.05793 R3 2.06667 0.00045 0.00097 0.00047 0.00144 2.06811 R4 2.06667 0.00045 0.00097 0.00047 0.00144 2.06811 R5 2.29519 -0.01145 -0.01619 -0.00340 -0.01959 2.27560 R6 2.07723 0.00561 0.00247 0.01582 0.01829 2.09551 A1 1.90243 0.00227 -0.00116 0.02112 0.01987 1.92231 A2 1.91516 0.00039 0.00064 0.00019 0.00078 1.91593 A3 1.91516 0.00039 0.00064 0.00019 0.00078 1.91593 A4 1.92321 -0.00071 0.00178 -0.00427 -0.00257 1.92064 A5 1.92321 -0.00071 0.00178 -0.00427 -0.00257 1.92064 A6 1.88468 -0.00165 -0.00368 -0.01331 -0.01701 1.86767 A7 2.14555 0.00452 0.00725 0.01454 0.02179 2.16735 A8 2.06246 -0.00587 -0.00453 -0.03173 -0.03625 2.02621 A9 2.07517 0.00136 -0.00272 0.01718 0.01446 2.08963 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10752 0.00078 0.00186 0.00802 0.00990 2.11742 D4 -1.03407 0.00078 0.00186 0.00802 0.00990 -1.02417 D5 -2.10752 -0.00078 -0.00186 -0.00802 -0.00990 -2.11742 D6 1.03407 -0.00078 -0.00186 -0.00802 -0.00990 1.02417 Item Value Threshold Converged? Maximum Force 0.011454 0.000450 NO RMS Force 0.003323 0.000300 NO Maximum Displacement 0.040997 0.001800 NO RMS Displacement 0.017171 0.001200 NO Predicted change in Energy=-4.213013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015057 -0.000000 0.022181 2 6 0 0.048928 0.000000 1.524653 3 8 0 1.060127 -0.000000 2.178538 4 1 0 -0.935705 0.000000 2.034704 5 1 0 1.028768 -0.000000 -0.375729 6 1 0 -0.528480 -0.879794 -0.335924 7 1 0 -0.528480 0.879794 -0.335924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502854 0.000000 3 O 2.396256 1.204196 0.000000 4 H 2.225803 1.108897 2.001008 0.000000 5 H 1.089010 2.138116 2.554459 3.109557 0.000000 6 H 1.094399 2.137565 3.101649 2.561200 1.789034 7 H 1.094399 2.137565 3.101649 2.561200 1.789034 6 7 6 H 0.000000 7 H 1.759589 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 -0.933263 -0.713280 0.000000 2 6 0 -0.000000 0.464681 -0.000000 3 8 0 1.200949 0.376301 -0.000000 4 1 0 -0.477708 1.465405 -0.000000 5 1 0 -0.364722 -1.642098 0.000000 6 1 0 -1.582792 -0.671063 0.879794 7 1 0 -1.582792 -0.671063 -0.879794 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8986663 10.2067660 9.1428575 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8113447269 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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999943 0.000000 0.000000 -0.010645 Ang= -1.22 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") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23445454. 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) = -153.885713073 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0039 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 0.000600080 0.000000000 0.000546807 2 6 0.000801943 -0.000000000 -0.001019214 3 8 0.001273651 -0.000000000 0.001221655 4 1 -0.001668332 -0.000000000 -0.000415089 5 1 -0.000138440 -0.000000000 -0.000550825 6 1 -0.000434451 0.000042278 0.000108333 7 1 -0.000434451 -0.000042278 0.000108333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668332 RMS 0.000659667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840284 RMS 0.000762546 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= -4.51D-04 DEPred=-4.21D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 7.8561D-01 1.8531D-01 Trust test= 1.07D+00 RLast= 6.18D-02 DXMaxT set to 4.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06896 0.07052 0.13088 Eigenvalues --- 0.16000 0.16011 0.16285 0.20999 0.29221 Eigenvalues --- 0.33558 0.34813 0.34813 0.34840 0.84840 RFO step: Lambda=-4.49934020D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.20193. Iteration 1 RMS(Cart)= 0.00870747 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00005941 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001452 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83998 -0.00020 0.00010 -0.00138 -0.00128 2.83870 R2 2.05793 0.00007 0.00039 -0.00009 0.00031 2.05824 R3 2.06811 0.00015 0.00029 0.00033 0.00062 2.06873 R4 2.06811 0.00015 0.00029 0.00033 0.00062 2.06873 R5 2.27560 0.00173 -0.00396 0.00436 0.00041 2.27601 R6 2.09551 0.00129 0.00369 0.00169 0.00538 2.10089 A1 1.92231 0.00109 0.00401 0.00677 0.01076 1.93307 A2 1.91593 -0.00043 0.00016 -0.00417 -0.00405 1.91189 A3 1.91593 -0.00043 0.00016 -0.00417 -0.00405 1.91189 A4 1.92064 -0.00006 -0.00052 0.00171 0.00118 1.92182 A5 1.92064 -0.00006 -0.00052 0.00171 0.00118 1.92182 A6 1.86767 -0.00015 -0.00344 -0.00218 -0.00565 1.86202 A7 2.16735 0.00130 0.00440 0.00379 0.00819 2.17554 A8 2.02621 -0.00184 -0.00732 -0.00669 -0.01401 2.01220 A9 2.08963 0.00054 0.00292 0.00290 0.00582 2.09545 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11742 0.00035 0.00200 0.00379 0.00578 2.12320 D4 -1.02417 0.00035 0.00200 0.00379 0.00578 -1.01839 D5 -2.11742 -0.00035 -0.00200 -0.00379 -0.00578 -2.12320 D6 1.02417 -0.00035 -0.00200 -0.00379 -0.00578 1.01839 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.021203 0.001800 NO RMS Displacement 0.008725 0.001200 NO Predicted change in Energy=-3.617878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018950 -0.000000 0.023439 2 6 0 0.054009 0.000000 1.525205 3 8 0 1.060529 -0.000000 2.186661 4 1 0 -0.939821 0.000000 2.023484 5 1 0 1.028143 -0.000000 -0.386227 6 1 0 -0.530798 -0.878216 -0.330031 7 1 0 -0.530798 0.878216 -0.330031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502175 0.000000 3 O 2.400920 1.204412 0.000000 4 H 2.217977 1.111746 2.006994 0.000000 5 H 1.089173 2.145347 2.573092 3.111205 0.000000 6 H 1.094727 2.134283 3.104404 2.545112 1.790173 7 H 1.094727 2.134283 3.104404 2.545112 1.790173 6 7 6 H 0.000000 7 H 1.756431 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 -0.930861 -0.717929 -0.000000 2 6 0 -0.000000 0.461066 0.000000 3 8 0 1.201977 0.384530 0.000000 4 1 0 -0.494616 1.456723 0.000000 5 1 0 -0.370695 -1.652012 -0.000000 6 1 0 -1.582671 -0.669887 0.878216 7 1 0 -1.582671 -0.669887 -0.878216 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2187375 10.1691083 9.1189595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7697518599 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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.001967 Ang= -0.23 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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23445454. 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) = -153.885753243 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 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 0.000479992 -0.000000000 -0.000028509 2 6 -0.000551870 -0.000000000 -0.000349594 3 8 0.000300167 0.000000000 0.000329055 4 1 0.000087896 0.000000000 -0.000035492 5 1 -0.000151019 0.000000000 -0.000128701 6 1 -0.000082583 -0.000052426 0.000106620 7 1 -0.000082583 0.000052426 0.000106620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551870 RMS 0.000212310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431610 RMS 0.000156822 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= -4.02D-05 DEPred=-3.62D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 7.8561D-01 7.6233D-02 Trust test= 1.11D+00 RLast= 2.54D-02 DXMaxT set to 4.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06260 0.06977 0.12628 Eigenvalues --- 0.16000 0.16094 0.16823 0.20742 0.29051 Eigenvalues --- 0.34237 0.34813 0.34813 0.35019 0.77450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.01850969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17807 -0.17807 Iteration 1 RMS(Cart)= 0.00193702 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 ClnCor: largest displacement from symmetrization is 4.82D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83870 -0.00006 -0.00023 -0.00009 -0.00032 2.83838 R2 2.05824 -0.00009 0.00005 -0.00033 -0.00027 2.05797 R3 2.06873 0.00005 0.00011 0.00008 0.00019 2.06893 R4 2.06873 0.00005 0.00011 0.00008 0.00019 2.06893 R5 2.27601 0.00043 0.00007 0.00030 0.00037 2.27638 R6 2.10089 -0.00009 0.00096 -0.00094 0.00001 2.10091 A1 1.93307 0.00036 0.00192 0.00148 0.00340 1.93647 A2 1.91189 -0.00023 -0.00072 -0.00117 -0.00190 1.90999 A3 1.91189 -0.00023 -0.00072 -0.00117 -0.00190 1.90999 A4 1.92182 -0.00000 0.00021 0.00020 0.00041 1.92223 A5 1.92182 -0.00000 0.00021 0.00020 0.00041 1.92223 A6 1.86202 0.00008 -0.00101 0.00039 -0.00062 1.86140 A7 2.17554 0.00016 0.00146 -0.00019 0.00127 2.17680 A8 2.01220 -0.00007 -0.00249 0.00144 -0.00106 2.01114 A9 2.09545 -0.00009 0.00104 -0.00124 -0.00021 2.09524 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.12320 0.00008 0.00103 0.00044 0.00146 2.12466 D4 -1.01839 0.00008 0.00103 0.00044 0.00146 -1.01693 D5 -2.12320 -0.00008 -0.00103 -0.00044 -0.00146 -2.12466 D6 1.01839 -0.00008 -0.00103 -0.00044 -0.00146 1.01693 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.005477 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-1.508328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020157 -0.000000 0.023383 2 6 0 0.054422 0.000000 1.524999 3 8 0 1.059921 -0.000000 2.188367 4 1 0 -0.940202 0.000000 2.021706 5 1 0 1.028037 -0.000000 -0.389126 6 1 0 -0.531060 -0.878093 -0.328414 7 1 0 -0.531060 0.878093 -0.328414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502007 0.000000 3 O 2.401721 1.204610 0.000000 4 H 2.217112 1.111753 2.007054 0.000000 5 H 1.089029 2.147510 2.577689 3.112246 0.000000 6 H 1.094829 2.132833 3.104264 2.541950 1.790396 7 H 1.094829 2.132833 3.104264 2.541950 1.790396 6 7 6 H 0.000000 7 H 1.756187 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 -0.930618 -0.718578 -0.000000 2 6 0 -0.000000 0.460395 0.000000 3 8 0 1.202280 0.385511 0.000000 4 1 0 -0.495790 1.455477 0.000000 5 1 0 -0.373592 -1.654369 -0.000000 6 1 0 -1.582575 -0.668049 0.878093 7 1 0 -1.582575 -0.668049 -0.878093 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2679252 10.1629647 9.1151238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7626459153 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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000088 Ang= -0.01 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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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=23445454. 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) = -153.885754888 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0039 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 0.000074722 -0.000000000 -0.000007678 2 6 -0.000158354 -0.000000000 -0.000076350 3 8 0.000063752 -0.000000000 0.000072329 4 1 0.000087069 0.000000000 -0.000027951 5 1 -0.000042689 0.000000000 0.000015199 6 1 -0.000012249 -0.000018786 0.000012225 7 1 -0.000012249 0.000018786 0.000012225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158354 RMS 0.000052356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093092 RMS 0.000033979 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= -1.65D-06 DEPred=-1.51D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-03 DXNew= 7.8561D-01 1.6756D-02 Trust test= 1.09D+00 RLast= 5.59D-03 DXMaxT set to 4.67D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06207 0.06958 0.12656 Eigenvalues --- 0.15949 0.16000 0.16200 0.20526 0.29156 Eigenvalues --- 0.33765 0.34636 0.34813 0.34813 0.76780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.87592123D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13898 -0.15593 0.01695 Iteration 1 RMS(Cart)= 0.00017501 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.66D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83838 -0.00003 -0.00002 -0.00011 -0.00013 2.83825 R2 2.05797 -0.00005 -0.00004 -0.00011 -0.00015 2.05782 R3 2.06893 0.00002 0.00002 0.00004 0.00006 2.06899 R4 2.06893 0.00002 0.00002 0.00004 0.00006 2.06899 R5 2.27638 0.00009 0.00005 0.00010 0.00015 2.27653 R6 2.10091 -0.00009 -0.00009 -0.00020 -0.00029 2.10062 A1 1.93647 0.00001 0.00029 -0.00012 0.00017 1.93664 A2 1.90999 -0.00003 -0.00020 -0.00002 -0.00021 1.90978 A3 1.90999 -0.00003 -0.00020 -0.00002 -0.00021 1.90978 A4 1.92223 0.00001 0.00004 0.00006 0.00010 1.92233 A5 1.92223 0.00001 0.00004 0.00006 0.00010 1.92233 A6 1.86140 0.00002 0.00001 0.00004 0.00005 1.86144 A7 2.17680 0.00003 0.00004 0.00014 0.00017 2.17698 A8 2.01114 0.00000 0.00009 -0.00008 0.00001 2.01115 A9 2.09524 -0.00003 -0.00013 -0.00005 -0.00018 2.09506 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.12466 0.00000 0.00011 -0.00001 0.00009 2.12476 D4 -1.01693 0.00000 0.00011 -0.00001 0.00009 -1.01684 D5 -2.12466 -0.00000 -0.00011 0.00001 -0.00009 -2.12476 D6 1.01693 -0.00000 -0.00011 0.00001 -0.00009 1.01684 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.931633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,5) 1.089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2046 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1118 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 110.9513 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4344 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4344 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1356 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1356 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7216 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.23 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.0484 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.7343 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.2657 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.7343 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.2657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020157 -0.000000 0.023383 2 6 0 0.054422 0.000000 1.524999 3 8 0 1.059921 -0.000000 2.188367 4 1 0 -0.940202 0.000000 2.021706 5 1 0 1.028037 -0.000000 -0.389126 6 1 0 -0.531060 -0.878093 -0.328414 7 1 0 -0.531060 0.878093 -0.328414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502007 0.000000 3 O 2.401721 1.204610 0.000000 4 H 2.217112 1.111753 2.007054 0.000000 5 H 1.089029 2.147510 2.577689 3.112246 0.000000 6 H 1.094829 2.132833 3.104264 2.541950 1.790396 7 H 1.094829 2.132833 3.104264 2.541950 1.790396 6 7 6 H 0.000000 7 H 1.756187 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 -0.930618 -0.718578 -0.000000 2 6 0 -0.000000 0.460395 -0.000000 3 8 0 1.202280 0.385511 0.000000 4 1 0 -0.495790 1.455477 -0.000000 5 1 0 -0.373592 -1.654369 0.000000 6 1 0 -1.582575 -0.668049 0.878093 7 1 0 -1.582575 -0.668049 -0.878093 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2679252 10.1629647 9.1151238 ********************************************************************** 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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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 -- -19.13185 -10.27092 -10.18679 -1.06242 -0.76380 Alpha occ. eigenvalues -- -0.59007 -0.48978 -0.45540 -0.44906 -0.40909 Alpha occ. eigenvalues -- -0.37776 -0.26921 Alpha virt. eigenvalues -- -0.03992 0.00298 0.02414 0.04413 0.04513 Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12338 0.13011 Alpha virt. eigenvalues -- 0.14625 0.17076 0.21080 0.22721 0.24394 Alpha virt. eigenvalues -- 0.24772 0.27990 0.28749 0.38204 0.40455 Alpha virt. eigenvalues -- 0.42190 0.47620 0.48869 0.51986 0.53624 Alpha virt. eigenvalues -- 0.54958 0.59137 0.63092 0.63167 0.66754 Alpha virt. eigenvalues -- 0.74226 0.77000 0.80583 0.84456 1.00378 Alpha virt. eigenvalues -- 1.02014 1.04818 1.07035 1.08419 1.10564 Alpha virt. eigenvalues -- 1.12969 1.24410 1.32799 1.34337 1.42705 Alpha virt. eigenvalues -- 1.51353 1.52009 1.63439 1.65579 1.76349 Alpha virt. eigenvalues -- 1.85968 1.89315 1.96931 1.98023 2.16023 Alpha virt. eigenvalues -- 2.18835 2.20338 2.29828 2.32643 2.40430 Alpha virt. eigenvalues -- 2.45001 2.53916 2.63480 2.68109 2.71896 Alpha virt. eigenvalues -- 2.78239 2.80245 3.07541 3.11246 3.22820 Alpha virt. eigenvalues -- 3.27244 3.28987 3.31571 3.33857 3.44525 Alpha virt. eigenvalues -- 3.44930 3.52767 3.66309 3.93967 4.17758 Alpha virt. eigenvalues -- 4.22797 4.40049 5.02476 5.14682 5.95946 Alpha virt. eigenvalues -- 6.78241 6.82280 7.00408 7.18000 7.18945 Alpha virt. eigenvalues -- 23.93045 24.01332 49.93411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009274 0.316382 -0.071199 -0.067163 0.420339 0.400011 2 C 0.316382 4.713970 0.418200 0.392937 -0.045555 -0.034239 3 O -0.071199 0.418200 8.078395 -0.071358 0.007454 -0.000576 4 H -0.067163 0.392937 -0.071358 0.660083 0.005977 -0.000332 5 H 0.420339 -0.045555 0.007454 0.005977 0.516893 -0.023621 6 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 0.553323 7 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 -0.031131 7 1 C 0.400011 2 C -0.034239 3 O -0.000576 4 H -0.000332 5 H -0.023621 6 H -0.031131 7 H 0.553323 Mulliken charges: 1 1 C -0.407656 2 C 0.272545 3 O -0.360340 4 H 0.080189 5 H 0.142133 6 H 0.136565 7 H 0.136565 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007606 2 C 0.352734 3 O -0.360340 Electronic spatial extent (au): = 167.8028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8946 Y= -0.3389 Z= -0.0000 Tot= 2.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4193 YY= -18.0687 ZZ= -18.0837 XY= -0.8232 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2287 YY= 1.1219 ZZ= 1.1069 XY= -0.8232 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5360 YYY= 0.7824 ZZZ= -0.0000 XYY= 0.3747 XXY= -1.2018 XXZ= 0.0000 XZZ= 0.2563 YZZ= 0.3469 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8672 YYYY= -70.2816 ZZZZ= -24.4671 XXXY= -24.0030 XXXZ= -0.0000 YYYX= -24.9791 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5349 XXZZ= -22.0133 YYZZ= -16.9210 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.9416 N-N= 6.976264591527D+01 E-N=-4.995021735815D+02 KE= 1.532825887720D+02 Symmetry A' KE= 1.475652554919D+02 Symmetry A" KE= 5.717333280133D+00 B after Tr= -0.029026 0.000000 -0.002256 Rot= 0.999985 -0.000000 -0.005510 -0.000000 Ang= -0.63 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=1.50200708 B2=1.20460966 B3=1.11175316 B4=1.08902896 B5=1.09482871 B6=1.09482871 A1=124.72161484 A2=115.22999324 A3=110.9512922 A4=109.43443846 A5=109.43443846 D1=180. D2=0. D3=121.73432506 D4=-121.73432506 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\08-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O\\0,1\C,0.020157274,0.,0 .0233826868\C,0.0544221156,0.,1.524998875\O,1.0599208826,0.,2.18836654 76\H,-0.9402018974,0.,2.0217062047\H,1.0280366661,0.,-0.3891257493\H,- 0.5310601706,-0.8780934558,-0.3284142824\H,-0.5310601706,0.8780934558, -0.3284142824\\Version=ES64L-G16RevC.01\State=1-A'\HF=-153.8857549\RMS D=2.705e-09\RMSF=5.236e-05\Dipole=-0.8295657,0.,-0.7915234\Quadrupole= -0.1674879,0.8229239,-0.655436,0.,-1.3661902,0.\PG=CS [SG(C2H2O1),X(H2 )]\\@ The archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:07:15 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.chk" ----- C2H4O ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.020157274,0.,0.0233826868 C,0,0.0544221156,0.,1.524998875 O,0,1.0599208826,0.,2.1883665476 H,0,-0.9402018974,0.,2.0217062047 H,0,1.0280366661,0.,-0.3891257493 H,0,-0.5310601706,-0.8780934558,-0.3284142824 H,0,-0.5310601706,0.8780934558,-0.3284142824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2046 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1118 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.9513 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.4344 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.4344 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.1356 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.1356 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.6502 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.7216 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.23 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.0484 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 121.7343 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -58.2657 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -121.7343 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 58.2657 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 0.020157 -0.000000 0.023383 2 6 0 0.054422 0.000000 1.524999 3 8 0 1.059921 -0.000000 2.188367 4 1 0 -0.940202 0.000000 2.021706 5 1 0 1.028037 -0.000000 -0.389126 6 1 0 -0.531060 -0.878093 -0.328414 7 1 0 -0.531060 0.878093 -0.328414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502007 0.000000 3 O 2.401721 1.204610 0.000000 4 H 2.217112 1.111753 2.007054 0.000000 5 H 1.089029 2.147510 2.577689 3.112246 0.000000 6 H 1.094829 2.132833 3.104264 2.541950 1.790396 7 H 1.094829 2.132833 3.104264 2.541950 1.790396 6 7 6 H 0.000000 7 H 1.756187 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 -0.930618 -0.718578 0.000000 2 6 0 -0.000000 0.460395 0.000000 3 8 0 1.202280 0.385511 -0.000000 4 1 0 -0.495790 1.455477 0.000000 5 1 0 -0.373592 -1.654369 -0.000000 6 1 0 -1.582575 -0.668049 0.878093 7 1 0 -1.582575 -0.668049 -0.878093 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2679252 10.1629647 9.1151238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7626459153 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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269120/Gau-384751.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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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=23445454. 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) = -153.885754888 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 105 NOA= 12 NOB= 12 NVA= 93 NVB= 93 **** Warning!!: The largest alpha MO coefficient is 0.27106120D+02 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=23448697. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.31D-15 4.76D-09 XBig12= 2.94D+01 3.75D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.31D-15 4.76D-09 XBig12= 1.11D+01 8.89D-01. 21 vectors produced by pass 2 Test12= 5.31D-15 4.76D-09 XBig12= 9.44D-02 6.96D-02. 21 vectors produced by pass 3 Test12= 5.31D-15 4.76D-09 XBig12= 3.16D-04 3.14D-03. 21 vectors produced by pass 4 Test12= 5.31D-15 4.76D-09 XBig12= 6.04D-07 1.47D-04. 12 vectors produced by pass 5 Test12= 5.31D-15 4.76D-09 XBig12= 8.71D-10 7.60D-06. 4 vectors produced by pass 6 Test12= 5.31D-15 4.76D-09 XBig12= 8.33D-13 2.15D-07. 1 vectors produced by pass 7 Test12= 5.31D-15 4.76D-09 XBig12= 7.71D-16 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 122 with 21 vectors. Isotropic polarizability for W= 0.000000 29.02 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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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 -- -19.13185 -10.27092 -10.18679 -1.06242 -0.76380 Alpha occ. eigenvalues -- -0.59007 -0.48978 -0.45540 -0.44906 -0.40909 Alpha occ. eigenvalues -- -0.37776 -0.26921 Alpha virt. eigenvalues -- -0.03992 0.00298 0.02414 0.04413 0.04513 Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12338 0.13011 Alpha virt. eigenvalues -- 0.14625 0.17076 0.21080 0.22721 0.24394 Alpha virt. eigenvalues -- 0.24772 0.27990 0.28749 0.38204 0.40455 Alpha virt. eigenvalues -- 0.42190 0.47620 0.48869 0.51986 0.53624 Alpha virt. eigenvalues -- 0.54958 0.59137 0.63092 0.63167 0.66754 Alpha virt. eigenvalues -- 0.74226 0.77000 0.80583 0.84456 1.00378 Alpha virt. eigenvalues -- 1.02014 1.04818 1.07035 1.08419 1.10564 Alpha virt. eigenvalues -- 1.12969 1.24410 1.32799 1.34337 1.42705 Alpha virt. eigenvalues -- 1.51353 1.52009 1.63439 1.65579 1.76349 Alpha virt. eigenvalues -- 1.85968 1.89315 1.96931 1.98023 2.16023 Alpha virt. eigenvalues -- 2.18835 2.20338 2.29828 2.32643 2.40430 Alpha virt. eigenvalues -- 2.45001 2.53916 2.63480 2.68109 2.71896 Alpha virt. eigenvalues -- 2.78239 2.80245 3.07541 3.11246 3.22820 Alpha virt. eigenvalues -- 3.27244 3.28987 3.31571 3.33857 3.44525 Alpha virt. eigenvalues -- 3.44930 3.52767 3.66309 3.93967 4.17758 Alpha virt. eigenvalues -- 4.22797 4.40049 5.02476 5.14682 5.95946 Alpha virt. eigenvalues -- 6.78241 6.82280 7.00408 7.18000 7.18945 Alpha virt. eigenvalues -- 23.93045 24.01332 49.93411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009274 0.316382 -0.071199 -0.067163 0.420339 0.400011 2 C 0.316382 4.713970 0.418200 0.392937 -0.045555 -0.034239 3 O -0.071199 0.418200 8.078395 -0.071358 0.007454 -0.000576 4 H -0.067163 0.392937 -0.071358 0.660083 0.005977 -0.000332 5 H 0.420339 -0.045555 0.007454 0.005977 0.516893 -0.023621 6 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 0.553323 7 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 -0.031131 7 1 C 0.400011 2 C -0.034239 3 O -0.000576 4 H -0.000332 5 H -0.023621 6 H -0.031131 7 H 0.553323 Mulliken charges: 1 1 C -0.407656 2 C 0.272545 3 O -0.360340 4 H 0.080189 5 H 0.142133 6 H 0.136565 7 H 0.136565 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007606 2 C 0.352734 3 O -0.360340 APT charges: 1 1 C -0.113293 2 C 0.783118 3 O -0.660200 4 H -0.080880 5 H 0.017761 6 H 0.026747 7 H 0.026747 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042038 2 C 0.702238 3 O -0.660200 Electronic spatial extent (au): = 167.8028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8946 Y= -0.3389 Z= -0.0000 Tot= 2.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4193 YY= -18.0687 ZZ= -18.0837 XY= -0.8232 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2287 YY= 1.1219 ZZ= 1.1069 XY= -0.8232 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5360 YYY= 0.7824 ZZZ= -0.0000 XYY= 0.3747 XXY= -1.2018 XXZ= -0.0000 XZZ= 0.2563 YZZ= 0.3469 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8672 YYYY= -70.2816 ZZZZ= -24.4671 XXXY= -24.0029 XXXZ= 0.0000 YYYX= -24.9791 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.5349 XXZZ= -22.0133 YYZZ= -16.9210 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9416 N-N= 6.976264591527D+01 E-N=-4.995021765945D+02 KE= 1.532825899183D+02 Symmetry A' KE= 1.475652563395D+02 Symmetry A" KE= 5.717333578822D+00 Exact polarizability: 35.517 1.341 29.408 0.000 0.000 22.134 Approx polarizability: 52.181 -0.304 36.376 -0.000 0.000 30.584 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2479 0.0013 0.0013 0.0014 3.7581 11.7374 Low frequencies --- 158.9076 510.0003 776.8273 Diagonal vibrational polarizability: 2.6506934 2.4682151 1.6334415 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 -- 158.9067 510.0002 776.8272 Red. masses -- 1.2386 2.5595 1.1246 Frc consts -- 0.0184 0.3922 0.3998 IR Inten -- 1.3244 13.0850 1.3579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.16 -0.06 -0.00 -0.00 -0.00 -0.07 2 6 0.00 -0.00 -0.11 0.09 -0.19 0.00 0.00 0.00 -0.07 3 8 0.00 0.00 0.08 0.12 0.19 -0.00 0.00 0.00 0.03 4 1 0.00 -0.00 -0.32 -0.10 -0.27 0.00 0.00 0.00 0.62 5 1 -0.00 0.00 -0.43 -0.66 -0.36 0.00 0.00 0.00 0.27 6 1 0.44 -0.19 0.35 -0.16 0.29 -0.02 0.29 0.40 0.14 7 1 -0.44 0.19 0.35 -0.16 0.29 0.02 -0.29 -0.40 0.14 4 5 6 A' A' A" Frequencies -- 885.2370 1128.7348 1133.9558 Red. masses -- 2.1664 2.0847 1.7758 Frc consts -- 1.0003 1.5649 1.3454 IR Inten -- 10.2162 25.1774 0.1552 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.00 0.08 -0.18 0.00 0.00 -0.00 -0.14 2 6 -0.07 -0.14 -0.00 0.02 0.23 -0.00 0.00 0.00 0.22 3 8 -0.11 -0.03 0.00 -0.03 -0.05 0.00 -0.00 -0.00 -0.05 4 1 -0.32 -0.25 0.00 -0.01 0.23 0.00 -0.00 0.00 -0.69 5 1 -0.20 -0.12 0.00 -0.60 -0.58 -0.00 -0.00 -0.00 0.31 6 1 0.19 0.55 -0.05 -0.07 0.24 -0.12 0.32 0.26 0.10 7 1 0.19 0.55 0.05 -0.07 0.24 0.12 -0.32 -0.26 0.10 7 8 9 A' A' A' Frequencies -- 1379.7261 1421.3723 1460.4316 Red. masses -- 1.2495 1.2013 1.0593 Frc consts -- 1.4014 1.4299 1.3312 IR Inten -- 25.6012 10.0162 23.9771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.00 0.05 0.01 0.00 -0.02 0.05 -0.00 2 6 0.00 0.01 -0.00 -0.02 -0.08 0.00 0.01 -0.00 -0.00 3 8 -0.02 0.01 -0.00 -0.06 0.04 0.00 -0.03 0.00 0.00 4 1 0.22 0.12 0.00 0.89 0.34 -0.00 0.09 0.04 0.00 5 1 0.40 0.18 0.00 -0.09 -0.08 -0.00 -0.42 -0.20 0.00 6 1 0.31 0.45 0.24 -0.11 -0.02 -0.12 0.45 -0.24 0.35 7 1 0.31 0.45 -0.24 -0.11 -0.02 0.12 0.45 -0.24 -0.35 10 11 12 A" A' A' Frequencies -- 1469.6045 1803.5521 2867.9014 Red. masses -- 1.0466 9.2582 1.0825 Frc consts -- 1.3318 17.7433 5.2456 IR Inten -- 11.1907 200.8503 119.6736 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 0.68 0.00 -0.00 0.03 -0.08 -0.00 3 8 0.00 -0.00 0.00 -0.46 0.03 0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.08 -0.22 -0.36 0.00 -0.42 0.90 -0.00 5 1 0.00 0.00 0.72 0.22 0.13 0.00 0.01 -0.01 -0.00 6 1 0.09 -0.47 0.06 -0.17 -0.07 -0.10 0.02 -0.01 -0.03 7 1 -0.09 0.47 0.06 -0.17 -0.07 0.10 0.02 -0.01 0.03 13 14 15 A' A" A' Frequencies -- 3020.1136 3071.8783 3132.5842 Red. masses -- 1.0368 1.0980 1.1023 Frc consts -- 5.5719 6.1049 6.3730 IR Inten -- 2.3499 6.5837 8.8889 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.00 0.00 -0.09 0.06 -0.07 -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 0.04 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 5 1 0.21 -0.34 0.00 0.00 -0.00 -0.02 -0.47 0.79 -0.00 6 1 -0.37 0.03 0.52 -0.43 0.03 0.56 -0.15 0.00 0.23 7 1 -0.37 0.03 -0.52 0.43 -0.03 0.56 -0.15 0.00 -0.23 ------------------- - 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 -- 31.513997 177.580190 197.994152 X 0.874999 -0.484125 0.000000 Y 0.484125 0.874999 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.74843 0.48775 0.43746 Rotational constants (GHZ): 57.26793 10.16296 9.11512 Zero-point vibrational energy 144872.7 (Joules/Mol) 34.62541 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.63 733.78 1117.68 1273.66 1624.00 (Kelvin) 1631.51 1985.12 2045.04 2101.24 2114.43 2594.91 4126.27 4345.27 4419.75 4507.09 Zero-point correction= 0.055179 (Hartree/Particle) Thermal correction to Energy= 0.059071 Thermal correction to Enthalpy= 0.060015 Thermal correction to Gibbs Free Energy= 0.030247 Sum of electronic and zero-point Energies= -153.830576 Sum of electronic and thermal Energies= -153.826684 Sum of electronic and thermal Enthalpies= -153.825740 Sum of electronic and thermal Free Energies= -153.855508 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.067 11.208 62.652 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.632 Vibrational 35.290 5.246 3.748 Vibration 1 0.621 1.893 2.563 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.122318D-13 -13.912511 -32.034739 Total V=0 0.293827D+12 11.468092 26.406257 Vib (Bot) 0.894021D-25 -25.048652 -57.676653 Vib (Bot) 1 0.127265D+01 0.104710 0.241104 Vib (Bot) 2 0.319389D+00 -0.495680 -1.141345 Vib (V=0) 0.214758D+01 0.331950 0.764343 Vib (V=0) 1 0.186735D+01 0.271226 0.624520 Vib (V=0) 2 0.109330D+01 0.038741 0.089204 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.119157D+05 4.076121 9.385615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074706 -0.000000000 -0.000007684 2 6 -0.000158377 0.000000000 -0.000076303 3 8 0.000063763 -0.000000000 0.000072324 4 1 0.000087077 -0.000000000 -0.000027964 5 1 -0.000042661 0.000000000 0.000015187 6 1 -0.000012254 -0.000018793 0.000012220 7 1 -0.000012254 0.000018793 0.000012220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158377 RMS 0.000052355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093100 RMS 0.000033977 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 --- 0.00133 0.04397 0.05397 0.05476 0.11057 Eigenvalues --- 0.12095 0.13067 0.15487 0.22200 0.28311 Eigenvalues --- 0.29500 0.32950 0.33646 0.34609 0.86114 Angle between quadratic step and forces= 35.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017125 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83838 -0.00003 0.00000 -0.00014 -0.00014 2.83824 R2 2.05797 -0.00005 0.00000 -0.00015 -0.00015 2.05782 R3 2.06893 0.00002 0.00000 0.00006 0.00006 2.06898 R4 2.06893 0.00002 0.00000 0.00006 0.00006 2.06898 R5 2.27638 0.00009 0.00000 0.00014 0.00014 2.27652 R6 2.10091 -0.00009 0.00000 -0.00032 -0.00032 2.10059 A1 1.93647 0.00001 0.00000 0.00018 0.00018 1.93665 A2 1.90999 -0.00003 0.00000 -0.00022 -0.00022 1.90977 A3 1.90999 -0.00003 0.00000 -0.00022 -0.00022 1.90977 A4 1.92223 0.00001 0.00000 0.00010 0.00010 1.92233 A5 1.92223 0.00001 0.00000 0.00010 0.00010 1.92233 A6 1.86140 0.00002 0.00000 0.00004 0.00004 1.86143 A7 2.17680 0.00003 0.00000 0.00014 0.00014 2.17695 A8 2.01114 0.00000 0.00000 0.00004 0.00004 2.01118 A9 2.09524 -0.00003 0.00000 -0.00018 -0.00018 2.09506 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.12466 0.00000 0.00000 0.00010 0.00010 2.12477 D4 -1.01693 0.00000 0.00000 0.00010 0.00010 -1.01683 D5 -2.12466 -0.00000 0.00000 -0.00010 -0.00010 -2.12477 D6 1.01693 -0.00000 0.00000 -0.00010 -0.00010 1.01683 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.117524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,5) 1.089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2046 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1118 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 110.9513 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4344 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4344 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1356 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1356 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7216 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.23 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.0484 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.7343 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.2657 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.7343 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.2657 -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 0.114660D+01 0.291436D+01 0.972127D+01 x -0.829566D+00 -0.210855D+01 -0.703335D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.791523D+00 -0.201185D+01 -0.671082D+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 0.290196D+02 0.430025D+01 0.478468D+01 aniso 0.118347D+02 0.175373D+01 0.195128D+01 xx 0.320173D+02 0.474447D+01 0.527894D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221340D+02 0.327992D+01 0.364941D+01 zx 0.330619D+01 0.489927D+00 0.545117D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.329074D+02 0.487637D+01 0.542569D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00567368 0.00000000 -0.05806263 6 -2.01401363 -0.00000000 -2.06380017 8 -1.60928861 -0.00000000 -4.30391495 1 -3.99062965 -0.00000000 -1.35189586 1 1.87311587 0.00000000 -0.89792919 1 -0.24376473 1.65935614 1.15449926 1 -0.24376473 -1.65935614 1.15449926 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.114660D+01 0.291436D+01 0.972127D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.114660D+01 0.291436D+01 0.972127D+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 0.290196D+02 0.430025D+01 0.478468D+01 aniso 0.118347D+02 0.175373D+01 0.195128D+01 xx 0.291807D+02 0.432413D+01 0.481124D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221340D+02 0.327992D+01 0.364941D+01 zx 0.599632D+00 0.888563D-01 0.988660D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.357440D+02 0.529671D+01 0.589339D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\08-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O\\0,1\C,0.020157274,0.,0.0233826868\C,0.0544221156,0 .,1.524998875\O,1.0599208826,0.,2.1883665476\H,-0.9402018974,0.,2.0217 062047\H,1.0280366661,0.,-0.3891257493\H,-0.5310601706,-0.8780934558,- 0.3284142824\H,-0.5310601706,0.8780934558,-0.3284142824\\Version=ES64L -G16RevC.01\State=1-A'\HF=-153.8857549\RMSD=1.582e-09\RMSF=5.236e-05\Z eroPoint=0.0551791\Thermal=0.0590706\ETot=-153.8266843\HTot=-153.82574 01\GTot=-153.8555082\Dipole=-0.829566,0.,-0.7915234\DipoleDeriv=0.0113 835,0.,-0.0521532,0.,0.0911153,0.,-0.087076,0.,-0.4423774,1.0392455,0. ,0.1919655,0.,0.1191428,0.,0.2615419,0.,1.1909658,-0.8680066,0.,-0.347 6408,0.,-0.3318449,0.,-0.2921296,0.,-0.7807499,-0.2385513,0.,0.1079855 ,0.,0.0726992,0.,0.1216511,0.,-0.0767866,-0.05134,0.,0.0732355,0.,0.08 5289,0.,0.0104858,0.,0.0193346,0.0536344,-0.076443,0.0133038,-0.081391 6,-0.0182007,-0.0515373,-0.0072366,-0.0012823,0.0448068,0.0536344,0.07 6443,0.0133038,0.0813916,-0.0182007,0.0515373,-0.0072366,0.0012823,0.0 448068\Polar=32.0172921,0.,22.1340164,3.3061884,0.,32.9073574\Quadrupo le=-0.1674878,0.8229235,-0.6554357,0.,-1.36619,0.\PG=CS [SG(C2H2O1),X( H2)]\NImag=0\\0.59313892,0.,0.50763408,-0.02040372,0.,0.46134977,-0.09 196242,0.,0.02842054,0.86072468,0.,-0.08537848,0.,0.,0.20909454,0.0280 5286,0.,-0.18951907,0.17820116,0.,0.63704809,-0.00212942,0.,-0.0303998 6,-0.56779116,0.,-0.29717399,0.61770542,0.,0.02532135,0.,0.,-0.0633847 4,0.,0.,0.02125681,-0.05036124,0.,-0.03288084,-0.29193125,0.,-0.298450 87,0.35281420,0.,0.31616616,0.00216356,0.,-0.00016430,-0.19373887,0.,0 .09781140,-0.05379865,0.,-0.00780522,0.24457833,0.,0.01695074,0.,0.,-0 .06171182,0.,0.,0.02021728,0.,0.,0.02194932,0.02801697,0.,-0.01086542, 0.08953992,0.,-0.12106299,-0.02372069,0.,0.02101923,-0.09207071,0.,0.1 1567660,-0.28140550,0.,0.09467521,-0.00018874,0.,-0.00040577,0.0024387 9,0.,-0.00015060,0.00092030,0.,-0.00056994,0.30154956,0.,-0.04810589,0 .,0.,-0.00080223,0.,0.,-0.00147833,0.,0.,0.00228052,0.,0.,0.04546323,0 .09071388,0.,-0.08509306,0.03827840,0.,-0.01347279,-0.00339275,0.,0.00 593039,-0.00091757,0.,-0.00610679,-0.10345077,0.,0.09064692,-0.1099025 7,-0.10717377,-0.03606394,-0.00352175,0.00089683,-0.00324283,0.0017875 0,-0.00007172,-0.00128294,-0.00006233,0.00000003,-0.00059778,-0.011657 21,-0.02311229,-0.01061560,0.11559563,-0.10630229,-0.20821090,-0.06798 339,0.00069472,0.00109137,0.00133267,0.00091233,-0.00096618,0.00051227 ,0.00030542,0.00015698,-0.00078103,0.00124023,0.00132135,0.00153178,0. 11630525,0.22848176,-0.03800938,-0.07221445,-0.07149569,-0.02125439,-0 .03015685,-0.00727119,0.00093655,0.00423118,-0.00589203,0.00157320,0.0 0347436,0.00066969,0.00495093,0.01111741,0.00404767,0.04572683,0.07446 803,0.07592559,-0.10990257,0.10717377,-0.03606394,-0.00352175,-0.00089 683,-0.00324283,0.00178750,0.00007172,-0.00128294,-0.00006233,-0.00000 003,-0.00059778,-0.01165721,0.02311229,-0.01061560,0.00776072,-0.01315 567,0.00607626,0.11559563,0.10630229,-0.20821090,0.06798339,-0.0006947 2,0.00109137,-0.00133267,-0.00091233,-0.00096618,-0.00051227,-0.000305 42,0.00015698,0.00078103,-0.00124023,0.00132135,-0.00153178,0.01315567 ,-0.02187438,0.00908032,-0.11630525,0.22848176,-0.03800938,0.07221445, -0.07149569,-0.02125439,0.03015685,-0.00727119,0.00093655,-0.00423118, -0.00589203,0.00157320,-0.00347436,0.00066969,0.00495093,-0.01111741,0 .00404767,0.00607626,-0.00908032,0.00401596,0.04572683,-0.07446803,0.0 7592559\\-0.00007471,0.,0.00000768,0.00015838,0.,0.00007630,-0.0000637 6,0.,-0.00007232,-0.00008708,0.,0.00002796,0.00004266,0.,-0.00001519,0 .00001225,0.00001879,-0.00001222,0.00001225,-0.00001879,-0.00001222\\\ @ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 51.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:08:06 2025.