Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395484/Gau-243155.inp" -scrdir="/scratch/webmo-1704971/395484/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 243156. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C2H4O vinyl alcohol ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.309 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. D1 180. D2 180. D3 180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.5 estimate D2E/DX2 ! ! R5 R(2,5) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(5,2,3,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 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 1.309000 3 8 0 1.299038 0.000000 2.059000 4 1 0 1.299038 0.000000 3.109000 5 1 0 -0.943968 0.000000 1.854000 6 1 0 -0.943968 0.000000 -0.545000 7 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 O 2.434539 1.500000 0.000000 4 H 3.369478 2.219797 1.050000 0.000000 5 H 2.080479 1.090000 2.252354 2.570233 0.000000 6 H 1.090000 2.080479 3.436843 4.287516 2.399000 7 H 1.090000 2.080479 2.628096 3.671211 3.052786 6 7 6 H 0.000000 7 H 1.887935 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254026 0.092072 0.000000 2 6 0 -0.000000 0.467438 0.000000 3 8 0 -1.091012 -0.561976 0.000000 4 1 0 -2.096915 -0.260880 0.000000 5 1 0 -0.251421 1.528045 0.000000 6 1 0 2.046828 0.840113 0.000000 7 1 0 1.505447 -0.968535 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 59.4667536 9.6805537 8.3252859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 67.5118152701 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.85D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 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=30460455. 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) = -153.846333688 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0060 ********************************************************************** 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 -- -19.15299 -10.23795 -10.16488 -0.99978 -0.76955 Alpha occ. eigenvalues -- -0.58141 -0.53080 -0.44460 -0.40925 -0.36525 Alpha occ. eigenvalues -- -0.35073 -0.25329 Alpha virt. eigenvalues -- -0.01442 0.00430 0.02653 0.03315 0.06241 Alpha virt. eigenvalues -- 0.06660 0.08487 0.11664 0.11695 0.13504 Alpha virt. eigenvalues -- 0.15436 0.15777 0.18626 0.19476 0.20659 Alpha virt. eigenvalues -- 0.26782 0.27887 0.32750 0.34959 0.43144 Alpha virt. eigenvalues -- 0.46494 0.48067 0.51299 0.51390 0.56764 Alpha virt. eigenvalues -- 0.59909 0.60579 0.63613 0.66042 0.71115 Alpha virt. eigenvalues -- 0.73176 0.78912 0.80591 0.82771 0.89538 Alpha virt. eigenvalues -- 0.97724 1.04360 1.04718 1.12413 1.13321 Alpha virt. eigenvalues -- 1.21674 1.24858 1.29635 1.33832 1.37808 Alpha virt. eigenvalues -- 1.48487 1.58086 1.66650 1.69499 1.71987 Alpha virt. eigenvalues -- 1.76066 1.79448 1.97059 2.05369 2.09232 Alpha virt. eigenvalues -- 2.11597 2.16115 2.26440 2.32434 2.48287 Alpha virt. eigenvalues -- 2.50310 2.60298 2.70060 2.70303 2.77303 Alpha virt. eigenvalues -- 2.79195 2.87534 2.98404 3.04467 3.06033 Alpha virt. eigenvalues -- 3.22189 3.27632 3.31402 3.36443 3.44601 Alpha virt. eigenvalues -- 3.55029 3.63454 3.67326 3.77212 3.89181 Alpha virt. eigenvalues -- 4.14174 4.80305 4.96544 5.21266 5.62100 Alpha virt. eigenvalues -- 6.79328 6.90488 6.93268 7.22649 7.30730 Alpha virt. eigenvalues -- 23.70161 24.13276 49.87656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098507 0.491038 -0.147230 0.031965 -0.082803 0.406523 2 C 0.491038 4.777803 0.332985 -0.039205 0.436991 -0.041447 3 O -0.147230 0.332985 8.068168 0.257323 -0.050491 0.007799 4 H 0.031965 -0.039205 0.257323 0.471805 -0.006050 -0.000359 5 H -0.082803 0.436991 -0.050491 -0.006050 0.599891 -0.009868 6 H 0.406523 -0.041447 0.007799 -0.000359 -0.009868 0.574143 7 H 0.393888 -0.022690 -0.004791 -0.000011 0.008384 -0.035005 7 1 C 0.393888 2 C -0.022690 3 O -0.004791 4 H -0.000011 5 H 0.008384 6 H -0.035005 7 H 0.555787 Mulliken charges: 1 1 C -0.191888 2 C 0.064525 3 O -0.463764 4 H 0.284532 5 H 0.103946 6 H 0.098213 7 H 0.104437 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010762 2 C 0.168471 3 O -0.179232 Electronic spatial extent (au): = 174.5006 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7430 Y= 1.5447 Z= 0.0000 Tot= 1.7141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1979 YY= -18.4403 ZZ= -21.4653 XY= -1.1430 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5033 YY= -0.7392 ZZ= -3.7641 XY= -1.1430 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7131 YYY= 1.0269 ZZZ= 0.0000 XYY= 0.5043 XXY= -0.1415 XXZ= 0.0000 XZZ= -2.8787 YZZ= -0.8303 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.2023 YYYY= -51.8351 ZZZZ= -25.0610 XXXY= -7.2368 XXXZ= 0.0000 YYYX= -15.2874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.5685 XXZZ= -32.6934 YYZZ= -14.2392 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2669 N-N= 6.751181527010D+01 E-N=-4.950018745281D+02 KE= 1.529237743831D+02 Symmetry A' KE= 1.461933378378D+02 Symmetry A" KE= 6.730436545293D+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 0.010510449 -0.000000000 -0.014779873 2 6 0.035184211 -0.000000000 0.048830012 3 8 -0.037164790 -0.000000000 0.022214563 4 1 -0.018610060 -0.000000000 -0.067133636 5 1 0.009882900 -0.000000000 0.008507415 6 1 0.005844749 -0.000000000 0.003155441 7 1 -0.005647460 -0.000000000 -0.000793924 ------------------------------------------------------------------- Cartesian Forces: Max 0.067133636 RMS 0.022809637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070762056 RMS 0.024603879 Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.32377 R5 0.00000 0.00000 0.00000 0.00000 0.34813 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.39877 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03293 D4 0.00000 0.03293 D5 0.00000 0.00000 0.00369 D6 0.00000 0.00000 0.00000 0.00369 ITU= 0 Eigenvalues --- 0.00369 0.02318 0.03293 0.03293 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 0.64754 RFO step: Lambda=-3.38526199D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.11740176 RMS(Int)= 0.00600732 Iteration 2 RMS(Cart)= 0.00486382 RMS(Int)= 0.00002849 Iteration 3 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.01242 0.00000 0.01646 0.01646 2.49011 R2 2.05980 -0.00664 0.00000 -0.01570 -0.01570 2.04410 R3 2.05980 -0.00449 0.00000 -0.01062 -0.01062 2.04918 R4 2.83459 -0.07076 0.00000 -0.17869 -0.17869 2.65590 R5 2.05980 -0.00431 0.00000 -0.01018 -0.01018 2.04962 R6 1.98421 -0.06713 0.00000 -0.14014 -0.14014 1.84407 A1 2.09440 -0.00215 0.00000 -0.01002 -0.01002 2.08438 A2 2.09440 0.00469 0.00000 0.02186 0.02186 2.11625 A3 2.09440 -0.00254 0.00000 -0.01184 -0.01184 2.08256 A4 2.09440 -0.00465 0.00000 -0.01653 -0.01653 2.07787 A5 2.09440 0.01500 0.00000 0.06732 0.06732 2.16172 A6 2.09440 -0.01035 0.00000 -0.05079 -0.05079 2.04360 A7 2.09440 -0.03693 0.00000 -0.17203 -0.17203 1.92237 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.070762 0.000450 NO RMS Force 0.024604 0.000300 NO Maximum Displacement 0.316017 0.001800 NO RMS Displacement 0.116476 0.001200 NO Predicted change in Energy=-1.829070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029006 0.000000 0.020428 2 6 0 0.040287 0.000000 1.338089 3 8 0 1.274681 0.000000 2.010053 4 1 0 1.131809 0.000000 2.975379 5 1 0 -0.855201 0.000000 1.950044 6 1 0 -0.917654 0.000000 -0.502923 7 1 0 0.951181 0.000000 -0.550070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317710 0.000000 3 O 2.347406 1.405441 0.000000 4 H 3.154031 1.967775 0.975841 0.000000 5 H 2.122555 1.084614 2.130727 2.235961 0.000000 6 H 1.081693 2.075325 3.334874 4.037188 2.453762 7 H 1.084378 2.096395 2.580481 3.530073 3.084410 6 7 6 H 0.000000 7 H 1.869430 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226461 -0.034584 -0.000000 2 6 0 0.000000 0.447238 0.000000 3 8 0 -1.084483 -0.446721 0.000000 4 1 0 -1.926529 0.046456 0.000000 5 1 0 -0.233083 1.506511 0.000000 6 1 0 2.065592 0.647999 -0.000000 7 1 0 1.411117 -1.103124 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 60.1134001 10.5204884 8.9535256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 69.7249918676 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.63D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999009 0.000000 0.000000 0.044506 Ang= 5.10 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=30460455. 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) = -153.865823321 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0043 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 -0.005016538 0.000000000 -0.007289003 2 6 0.024751016 -0.000000000 0.012056645 3 8 -0.020961303 0.000000000 0.007439139 4 1 0.000223883 -0.000000000 -0.013245561 5 1 0.001533155 -0.000000000 0.001337744 6 1 0.001184686 -0.000000000 -0.000828254 7 1 -0.001714899 0.000000000 0.000529289 ------------------------------------------------------------------- Cartesian Forces: Max 0.024751016 RMS 0.008496311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020989923 RMS 0.006595228 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-1.83D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64386 R2 0.00119 0.34840 R3 0.00106 -0.00014 0.34788 R4 0.01530 -0.00056 -0.00306 0.28955 R5 0.00079 0.00015 -0.00010 -0.00057 0.34821 R6 0.01361 0.00092 -0.00228 -0.02091 0.00038 A1 -0.00002 0.00054 0.00017 0.00363 0.00033 A2 -0.00054 -0.00045 -0.00004 -0.00193 -0.00027 A3 0.00056 -0.00009 -0.00013 -0.00170 -0.00006 A4 -0.00095 0.00253 0.00096 0.01885 0.00158 A5 -0.00120 -0.00196 -0.00038 -0.01077 -0.00120 A6 0.00280 -0.00090 -0.00080 -0.01158 -0.00060 A7 0.00529 0.00223 -0.00031 0.00439 0.00131 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.39174 A1 0.00439 0.16043 A2 -0.00307 -0.00051 0.16052 A3 -0.00131 0.00008 -0.00001 0.15993 A4 0.02161 0.00180 -0.00226 0.00046 0.25731 A5 -0.01471 -0.00192 0.00207 -0.00015 -0.00831 A6 -0.01028 0.00002 0.00040 -0.00042 0.00075 A7 0.01247 0.00323 -0.00298 -0.00025 0.01475 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.16808 A6 0.00088 0.15787 A7 -0.01245 -0.00398 0.17610 D1 0.00000 -0.00000 -0.00000 0.03293 D2 0.00000 -0.00000 -0.00000 0.00000 0.03293 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03293 D4 -0.00000 0.03293 D5 0.00000 -0.00000 0.00369 D6 -0.00000 0.00000 -0.00000 0.00369 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02406 0.03293 0.03293 0.15913 Eigenvalues --- 0.16000 0.16000 0.17209 0.22059 0.29834 Eigenvalues --- 0.34800 0.34813 0.34860 0.39977 0.64527 RFO step: Lambda=-1.61998783D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.19498. Iteration 1 RMS(Cart)= 0.03355967 RMS(Int)= 0.00042031 Iteration 2 RMS(Cart)= 0.00075456 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49011 0.00764 0.00321 0.01085 0.01406 2.50417 R2 2.04410 -0.00064 -0.00306 0.00139 -0.00168 2.04243 R3 2.04918 -0.00174 -0.00207 -0.00353 -0.00560 2.04358 R4 2.65590 -0.02099 -0.03484 -0.03564 -0.07048 2.58542 R5 2.04962 -0.00051 -0.00198 0.00056 -0.00142 2.04820 R6 1.84407 -0.01314 -0.02732 -0.00867 -0.03599 1.80808 A1 2.08438 0.00146 -0.00195 0.01388 0.01193 2.09631 A2 2.11625 -0.00027 0.00426 -0.00871 -0.00445 2.11180 A3 2.08256 -0.00119 -0.00231 -0.00518 -0.00748 2.07507 A4 2.07787 0.00929 -0.00322 0.05452 0.05130 2.12916 A5 2.16172 -0.00263 0.01313 -0.03053 -0.01740 2.14431 A6 2.04360 -0.00666 -0.00990 -0.02399 -0.03389 2.00971 A7 1.92237 -0.00317 -0.03354 0.02957 -0.00397 1.91839 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020990 0.000450 NO RMS Force 0.006595 0.000300 NO Maximum Displacement 0.079192 0.001800 NO RMS Displacement 0.033316 0.001200 NO Predicted change in Energy=-1.594022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030379 0.000000 0.015763 2 6 0 0.074710 0.000000 1.340173 3 8 0 1.258664 -0.000000 2.025796 4 1 0 1.089903 -0.000000 2.967589 5 1 0 -0.815547 0.000000 1.958393 6 1 0 -0.922207 0.000000 -0.494848 7 1 0 0.938207 -0.000000 -0.571866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325151 0.000000 3 O 2.355613 1.368147 0.000000 4 H 3.136218 1.918097 0.956794 0.000000 5 H 2.118821 1.083861 2.075306 2.156203 0.000000 6 H 1.080807 2.088335 3.333143 4.004629 2.455558 7 H 1.081416 2.097979 2.617353 3.542703 3.078614 6 7 6 H 0.000000 7 H 1.862008 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233847 -0.066097 0.000000 2 6 0 -0.000000 0.417275 0.000000 3 8 0 -1.098163 -0.398729 -0.000000 4 1 0 -1.896301 0.128936 -0.000000 5 1 0 -0.215473 1.479502 0.000000 6 1 0 2.079729 0.606679 0.000000 7 1 0 1.414272 -1.132355 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.0231855 10.4823778 9.0075853 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 70.2782400806 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.65D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999897 0.000000 0.000000 0.014386 Ang= 1.65 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') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (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=30460455. 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) = -153.867183218 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223328 0.000000000 0.000290306 2 6 0.001313816 -0.000000000 -0.000273680 3 8 0.001895077 -0.000000000 -0.004160455 4 1 -0.000820397 0.000000000 0.004754453 5 1 -0.001920419 0.000000000 -0.000304210 6 1 0.000413658 -0.000000000 0.000489193 7 1 0.000341594 -0.000000000 -0.000795608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004754453 RMS 0.001581155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004824669 RMS 0.001329859 Search for a local minimum. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-03 DEPred=-1.59D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1196D-01 Trust test= 8.53D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64177 R2 0.00213 0.34817 R3 -0.00036 -0.00025 0.34889 R4 0.01266 -0.00316 0.00394 0.32336 R5 -0.00254 0.00025 0.00126 0.01139 0.34959 R6 0.00209 -0.00050 0.00596 0.03405 0.01162 A1 0.00056 0.00058 -0.00042 -0.00040 -0.00057 A2 -0.00139 -0.00035 0.00035 0.00169 0.00016 A3 0.00082 -0.00023 0.00008 -0.00129 0.00041 A4 -0.01073 0.00393 0.00159 0.03800 -0.00059 A5 0.00207 -0.00200 -0.00132 -0.01966 -0.00180 A6 -0.00355 -0.00095 0.00271 0.01568 0.00372 A7 -0.00078 0.00188 0.00261 0.02635 0.00460 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.45709 A1 -0.00087 0.16070 A2 0.00054 -0.00068 0.16056 A3 0.00033 -0.00002 0.00012 0.15989 A4 0.02607 0.00069 -0.00247 0.00178 0.23799 A5 -0.02131 -0.00105 0.00163 -0.00058 -0.00417 A6 0.01900 -0.00207 0.00157 0.00050 0.00016 A7 0.03458 0.00105 -0.00163 0.00058 0.01151 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.16746 A6 -0.00194 0.16960 A7 -0.01329 0.00593 0.18206 D1 0.00000 0.00000 -0.00000 0.03293 D2 0.00000 0.00000 -0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03293 D4 -0.00000 0.03293 D5 0.00000 -0.00000 0.00369 D6 -0.00000 -0.00000 -0.00000 0.00369 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02413 0.03293 0.03293 0.15901 Eigenvalues --- 0.16000 0.16155 0.17763 0.20790 0.32276 Eigenvalues --- 0.34800 0.34849 0.35077 0.48082 0.64248 RFO step: Lambda=-6.94472179D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.06947. Iteration 1 RMS(Cart)= 0.00593501 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.12D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50417 0.00003 -0.00098 0.00115 0.00018 2.50435 R2 2.04243 -0.00060 0.00012 -0.00186 -0.00175 2.04068 R3 2.04358 0.00072 0.00039 0.00138 0.00177 2.04535 R4 2.58542 0.00123 0.00490 -0.00364 0.00126 2.58668 R5 2.04820 0.00140 0.00010 0.00348 0.00358 2.05178 R6 1.80808 0.00482 0.00250 0.00710 0.00960 1.81768 A1 2.09631 -0.00065 -0.00083 -0.00297 -0.00380 2.09251 A2 2.11180 0.00082 0.00031 0.00473 0.00504 2.11684 A3 2.07507 -0.00017 0.00052 -0.00175 -0.00123 2.07384 A4 2.12916 0.00084 -0.00356 0.00708 0.00352 2.13268 A5 2.14431 -0.00180 0.00121 -0.00974 -0.00854 2.13578 A6 2.00971 0.00096 0.00235 0.00267 0.00502 2.01473 A7 1.91839 0.00006 0.00028 -0.00304 -0.00277 1.91563 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004825 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.013564 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-4.276249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031456 0.000000 0.015322 2 6 0 0.078221 0.000000 1.339742 3 8 0 1.261596 -0.000000 2.027688 4 1 0 1.087728 -0.000000 2.973717 5 1 0 -0.817723 0.000000 1.953054 6 1 0 -0.923177 0.000000 -0.489480 7 1 0 0.936007 -0.000000 -0.579043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325245 0.000000 3 O 2.358572 1.368812 0.000000 4 H 3.141308 1.920672 0.961874 0.000000 5 H 2.115635 1.085756 2.080658 2.161596 0.000000 6 H 1.079883 2.085389 3.333071 4.004681 2.444809 7 H 1.082350 2.101793 2.626986 3.555999 3.080111 6 7 6 H 0.000000 7 H 1.861339 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234892 -0.065556 0.000000 2 6 0 0.000000 0.415397 -0.000000 3 8 0 -1.099944 -0.399324 -0.000000 4 1 0 -1.900033 0.134585 -0.000000 5 1 0 -0.208877 1.480872 -0.000000 6 1 0 2.076146 0.611527 0.000000 7 1 0 1.422963 -1.131441 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.0869073 10.4565540 8.9897651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 70.2125975068 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.62D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000101 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=30460455. 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) = -153.867230254 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000055025 -0.000000000 0.000197208 2 6 0.000332575 -0.000000000 0.000042463 3 8 0.000044162 -0.000000000 0.000568634 4 1 0.000219098 -0.000000000 -0.000296210 5 1 -0.000443479 0.000000000 -0.000342699 6 1 -0.000139430 0.000000000 0.000052732 7 1 -0.000067950 0.000000000 -0.000222129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568634 RMS 0.000218835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720541 RMS 0.000270939 Search for a local minimum. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.70D-05 DEPred=-4.28D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9493D-02 Trust test= 1.10D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64132 R2 0.00133 0.35081 R3 -0.00017 -0.00129 0.34859 R4 0.01188 -0.00109 0.00170 0.32326 R5 -0.00248 -0.00140 0.00021 0.00656 0.34649 R6 0.00489 -0.01404 0.01024 0.02538 0.01699 A1 0.00091 -0.00074 0.00183 0.00302 0.00429 A2 -0.00190 0.00136 -0.00262 -0.00274 -0.00625 A3 0.00099 -0.00062 0.00078 -0.00028 0.00196 A4 -0.01421 0.00652 -0.00296 0.03240 -0.01118 A5 0.00336 -0.00434 0.00327 -0.01415 0.00849 A6 -0.00544 0.00096 -0.00092 0.00962 -0.00448 A7 -0.00354 0.00501 0.00031 0.02736 -0.00040 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.53697 A1 0.01096 0.15759 A2 -0.01461 0.00348 0.15500 A3 0.00365 -0.00107 0.00152 0.15955 A4 0.00097 0.00636 -0.01030 0.00394 0.21721 A5 -0.00515 -0.00915 0.01225 -0.00310 0.01235 A6 -0.00413 0.00197 -0.00416 0.00218 -0.01279 A7 0.01535 0.00161 -0.00257 0.00096 0.00419 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.15099 A6 0.01253 0.16341 A7 -0.01020 0.00181 0.18077 D1 0.00000 0.00000 -0.00000 0.03293 D2 0.00000 0.00000 -0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03293 D4 -0.00000 0.03293 D5 0.00000 -0.00000 0.00369 D6 -0.00000 0.00000 -0.00000 0.00369 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02403 0.03293 0.03293 0.12225 Eigenvalues --- 0.15992 0.16028 0.17669 0.20362 0.33116 Eigenvalues --- 0.34623 0.34808 0.35120 0.54490 0.64237 RFO step: Lambda=-7.75208592D-06 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.12661. Iteration 1 RMS(Cart)= 0.00323266 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50435 -0.00002 0.00002 0.00007 0.00009 2.50444 R2 2.04068 0.00010 -0.00022 0.00032 0.00010 2.04079 R3 2.04535 0.00007 0.00022 0.00010 0.00032 2.04567 R4 2.58668 0.00036 0.00016 0.00037 0.00052 2.58720 R5 2.05178 0.00017 0.00045 0.00041 0.00087 2.05265 R6 1.81768 -0.00033 0.00122 -0.00181 -0.00059 1.81709 A1 2.09251 -0.00030 -0.00048 -0.00200 -0.00248 2.09003 A2 2.11684 0.00038 0.00064 0.00258 0.00322 2.12006 A3 2.07384 -0.00008 -0.00016 -0.00058 -0.00074 2.07310 A4 2.13268 0.00035 0.00045 0.00193 0.00238 2.13506 A5 2.13578 -0.00072 -0.00108 -0.00441 -0.00549 2.13029 A6 2.01473 0.00037 0.00064 0.00248 0.00312 2.01784 A7 1.91563 0.00029 -0.00035 0.00162 0.00127 1.91689 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.007613 0.001800 NO RMS Displacement 0.003234 0.001200 NO Predicted change in Energy=-4.437697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032358 0.000000 0.015406 2 6 0 0.079920 0.000000 1.339847 3 8 0 1.262310 -0.000000 2.030036 4 1 0 1.088015 -0.000000 2.975669 5 1 0 -0.819395 0.000000 1.949026 6 1 0 -0.923873 0.000000 -0.486478 7 1 0 0.934774 -0.000000 -0.582505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325294 0.000000 3 O 2.360405 1.369090 0.000000 4 H 3.142859 1.921502 0.961561 0.000000 5 H 2.112905 1.086216 2.083280 2.166151 0.000000 6 H 1.079938 2.084001 3.333502 4.004267 2.437744 7 H 1.082521 2.103856 2.632992 3.561472 3.079895 6 7 6 H 0.000000 7 H 1.861125 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235450 -0.065372 -0.000000 2 6 0 -0.000000 0.414281 -0.000000 3 8 0 -1.101234 -0.399162 0.000000 4 1 0 -1.901040 0.134608 0.000000 5 1 0 -0.204246 1.481121 -0.000000 6 1 0 2.074339 0.614724 -0.000000 7 1 0 1.428120 -1.130609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1953882 10.4407455 8.9802040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 70.1933278961 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.61D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000057 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=30460455. 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) = -153.867234910 A.U. after 8 cycles NFock= 8 Conv=0.11D-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 0.000305975 0.000000000 0.000076467 2 6 0.000014132 -0.000000000 0.000139080 3 8 -0.000206920 -0.000000000 -0.000110703 4 1 0.000003753 0.000000000 -0.000018117 5 1 0.000082900 0.000000000 -0.000052860 6 1 -0.000103608 -0.000000000 -0.000008863 7 1 -0.000096231 -0.000000000 -0.000025004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305975 RMS 0.000098752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240454 RMS 0.000076797 Search for a local minimum. Step number 5 out of a maximum of 29 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= -4.66D-06 DEPred=-4.44D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-03 DXNew= 8.4853D-01 2.4318D-02 Trust test= 1.05D+00 RLast= 8.11D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64230 R2 -0.00018 0.35254 R3 0.00135 -0.00351 0.35097 R4 0.01315 -0.00364 0.00771 0.35170 R5 0.00065 -0.00617 0.00472 0.01743 0.35482 R6 0.00813 -0.01687 0.01084 0.01307 0.01915 A1 -0.00041 0.00198 0.00139 0.00100 0.00465 A2 -0.00010 -0.00221 -0.00189 0.00011 -0.00637 A3 0.00052 0.00023 0.00051 -0.00111 0.00172 A4 -0.01262 0.00183 0.00060 0.04443 -0.00572 A5 -0.00188 0.00420 -0.00330 -0.03561 -0.00222 A6 -0.00432 -0.00317 0.00188 0.02053 -0.00070 A7 -0.00440 0.00444 0.00127 0.03621 0.00050 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.52185 A1 0.00962 0.15159 A2 -0.01220 0.01101 0.14559 A3 0.00259 -0.00260 0.00341 0.15919 A4 0.00257 0.01013 -0.01487 0.00474 0.21576 A5 -0.00657 -0.01681 0.02127 -0.00445 0.00862 A6 -0.00491 0.00629 -0.00966 0.00337 -0.01428 A7 0.00616 0.00333 -0.00469 0.00136 0.00265 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.15949 A6 0.01349 0.16388 A7 -0.01135 0.00133 0.18069 D1 0.00000 0.00000 -0.00000 0.03293 D2 -0.00000 0.00000 -0.00000 0.00000 0.03293 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D4 D5 D6 D3 0.03293 D4 -0.00000 0.03293 D5 0.00000 -0.00000 0.00369 D6 -0.00000 0.00000 -0.00000 0.00369 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.02397 0.03293 0.03293 0.10111 Eigenvalues --- 0.15991 0.16318 0.17507 0.20527 0.34423 Eigenvalues --- 0.34805 0.35288 0.38336 0.52872 0.64366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.62219074D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13053 -0.13053 Iteration 1 RMS(Cart)= 0.00058655 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50444 -0.00005 0.00001 -0.00006 -0.00005 2.50439 R2 2.04079 0.00010 0.00001 0.00026 0.00028 2.04106 R3 2.04567 -0.00007 0.00004 -0.00021 -0.00016 2.04550 R4 2.58720 -0.00024 0.00007 -0.00083 -0.00076 2.58645 R5 2.05265 -0.00010 0.00011 -0.00032 -0.00020 2.05245 R6 1.81709 -0.00002 -0.00008 0.00012 0.00004 1.81713 A1 2.09003 -0.00011 -0.00032 -0.00051 -0.00084 2.08919 A2 2.12006 0.00013 0.00042 0.00062 0.00104 2.12110 A3 2.07310 -0.00002 -0.00010 -0.00011 -0.00021 2.07289 A4 2.13506 -0.00002 0.00031 -0.00014 0.00018 2.13523 A5 2.13029 0.00001 -0.00072 0.00031 -0.00041 2.12987 A6 2.01784 0.00001 0.00041 -0.00017 0.00024 2.01808 A7 1.91689 0.00000 0.00017 -0.00000 0.00016 1.91705 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-2.311101D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3253 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0799 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0825 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3691 -DE/DX = -0.0002 ! ! R5 R(2,5) 1.0862 -DE/DX = -0.0001 ! ! R6 R(3,4) 0.9616 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7497 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 121.4705 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 118.7798 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3298 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.0563 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.6139 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032358 0.000000 0.015406 2 6 0 0.079920 -0.000000 1.339847 3 8 0 1.262310 0.000000 2.030036 4 1 0 1.088015 -0.000000 2.975669 5 1 0 -0.819395 -0.000000 1.949026 6 1 0 -0.923873 -0.000000 -0.486478 7 1 0 0.934774 0.000000 -0.582505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325294 0.000000 3 O 2.360405 1.369090 0.000000 4 H 3.142859 1.921502 0.961561 0.000000 5 H 2.112905 1.086216 2.083280 2.166151 0.000000 6 H 1.079938 2.084001 3.333502 4.004267 2.437744 7 H 1.082521 2.103856 2.632992 3.561472 3.079895 6 7 6 H 0.000000 7 H 1.861125 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235450 -0.065372 -0.000000 2 6 0 0.000000 0.414281 0.000000 3 8 0 -1.101234 -0.399162 0.000000 4 1 0 -1.901040 0.134608 0.000000 5 1 0 -0.204246 1.481121 0.000000 6 1 0 2.074339 0.614724 -0.000000 7 1 0 1.428120 -1.130609 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1953882 10.4407455 8.9802040 ********************************************************************** 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 -- -19.16013 -10.23105 -10.15356 -1.06633 -0.76125 Alpha occ. eigenvalues -- -0.59527 -0.55516 -0.45186 -0.41150 -0.39787 Alpha occ. eigenvalues -- -0.36362 -0.24154 Alpha virt. eigenvalues -- -0.01092 0.01098 0.03160 0.03823 0.06473 Alpha virt. eigenvalues -- 0.07000 0.08384 0.11591 0.13115 0.14969 Alpha virt. eigenvalues -- 0.16809 0.17513 0.19492 0.20780 0.20907 Alpha virt. eigenvalues -- 0.25319 0.29313 0.34484 0.35518 0.44252 Alpha virt. eigenvalues -- 0.45544 0.50358 0.51163 0.53252 0.57316 Alpha virt. eigenvalues -- 0.60526 0.61006 0.64648 0.66411 0.72200 Alpha virt. eigenvalues -- 0.73079 0.77604 0.81803 0.85377 0.87660 Alpha virt. eigenvalues -- 0.99200 1.03397 1.04421 1.07821 1.09808 Alpha virt. eigenvalues -- 1.22851 1.24596 1.31756 1.33982 1.37325 Alpha virt. eigenvalues -- 1.49054 1.63453 1.67844 1.71668 1.75279 Alpha virt. eigenvalues -- 1.81454 1.88736 2.04953 2.08232 2.12234 Alpha virt. eigenvalues -- 2.16550 2.17050 2.35058 2.35803 2.50110 Alpha virt. eigenvalues -- 2.55302 2.60162 2.72215 2.72476 2.78616 Alpha virt. eigenvalues -- 2.87556 2.88042 3.05161 3.06850 3.11097 Alpha virt. eigenvalues -- 3.23370 3.27338 3.33182 3.35663 3.42959 Alpha virt. eigenvalues -- 3.57850 3.62002 3.65347 3.78464 3.92623 Alpha virt. eigenvalues -- 4.16254 4.79974 4.95840 5.40052 5.89777 Alpha virt. eigenvalues -- 6.81294 6.91752 6.97966 7.21371 7.27742 Alpha virt. eigenvalues -- 23.78747 24.13032 49.91362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060852 0.548015 -0.174827 0.036882 -0.066826 0.403431 2 C 0.548015 4.768150 0.311277 -0.040856 0.439052 -0.035555 3 O -0.174827 0.311277 8.015955 0.273179 -0.056949 0.008274 4 H 0.036882 -0.040856 0.273179 0.467764 -0.011159 -0.000646 5 H -0.066826 0.439052 -0.056949 -0.011159 0.611917 -0.008347 6 H 0.403431 -0.035555 0.008274 -0.000646 -0.008347 0.579722 7 H 0.407775 -0.033312 -0.004881 0.000101 0.007721 -0.036334 7 1 C 0.407775 2 C -0.033312 3 O -0.004881 4 H 0.000101 5 H 0.007721 6 H -0.036334 7 H 0.563612 Mulliken charges: 1 1 C -0.215302 2 C 0.043229 3 O -0.372028 4 H 0.274736 5 H 0.084591 6 H 0.089455 7 H 0.095319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030528 2 C 0.127821 3 O -0.097292 Electronic spatial extent (au): = 165.3538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0148 Y= 1.6149 Z= 0.0000 Tot= 1.9073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6855 YY= -18.0416 ZZ= -21.2988 XY= -2.3011 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3231 YY= -0.0330 ZZ= -3.2901 XY= -2.3011 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3471 YYY= 0.3000 ZZZ= 0.0000 XYY= -0.4587 XXY= 2.8133 XXZ= -0.0000 XZZ= -3.7338 YZZ= -0.5107 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.4577 YYYY= -43.9008 ZZZZ= -25.2721 XXXY= -6.1301 XXXZ= 0.0000 YYYX= -6.9177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.2315 XXZZ= -31.9317 YYZZ= -12.7205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.0232 N-N= 7.019332789605D+01 E-N=-5.004454831939D+02 KE= 1.532728928450D+02 Symmetry A' KE= 1.465669130362D+02 Symmetry A" KE= 6.705979808859D+00 B after Tr= -0.029982 -0.000000 0.000122 Rot= 0.999999 0.000000 -0.001356 0.000000 Ang= -0.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.32529414 B2=1.36908983 B3=0.96156139 B4=1.08621605 B5=1.07993767 B6=1.08252081 A1=122.32975976 A2=109.82985259 A3=122.05634956 A4=119.74967614 A5=121.47050248 D1=180. D2=180. D3=180. D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\04-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O vinyl alcohol\\0,1\C,0. 0323581741,0.,0.0154061821\C,0.0799195331,0.,1.3398466242\O,1.26230950 6,0.,2.03003566\H,1.0880150855,0.,2.9756686547\H,-0.8193948305,0.,1.94 90255692\H,-0.9238727482,0.,-0.4864780681\H,0.9347738013,0.,-0.5825046 221\\Version=ES64L-G16RevC.01\State=1-A'\HF=-153.8672349\RMSD=1.121e-0 9\RMSF=9.875e-05\Dipole=-0.4258949,0.,0.6178037\Quadrupole=-0.8769389, -2.4461399,3.3230789,0.,-0.2708618,0.\PG=CS [SG(C2H4O1)]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 2 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 14:13:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.chk" ------------------- C2H4O vinyl alcohol ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0323581741,0.,0.0154061821 C,0,0.0799195331,0.,1.3398466242 O,0,1.262309506,0.,2.03003566 H,0,1.0880150855,0.,2.9756686547 H,0,-0.8193948305,0.,1.9490255692 H,0,-0.9238727482,0.,-0.4864780681 H,0,0.9347738013,0.,-0.5825046221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3253 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0799 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3691 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 0.9616 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7497 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4705 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.7798 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.3298 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 122.0563 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 115.6139 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.8299 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032358 0.000000 0.015406 2 6 0 0.079920 -0.000000 1.339847 3 8 0 1.262310 0.000000 2.030036 4 1 0 1.088015 -0.000000 2.975669 5 1 0 -0.819395 -0.000000 1.949026 6 1 0 -0.923873 -0.000000 -0.486478 7 1 0 0.934774 0.000000 -0.582505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325294 0.000000 3 O 2.360405 1.369090 0.000000 4 H 3.142859 1.921502 0.961561 0.000000 5 H 2.112905 1.086216 2.083280 2.166151 0.000000 6 H 1.079938 2.084001 3.333502 4.004267 2.437744 7 H 1.082521 2.103856 2.632992 3.561472 3.079895 6 7 6 H 0.000000 7 H 1.861125 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235450 -0.065372 0.000000 2 6 0 -0.000000 0.414281 0.000000 3 8 0 -1.101234 -0.399162 -0.000000 4 1 0 -1.901040 0.134608 -0.000000 5 1 0 -0.204246 1.481121 0.000000 6 1 0 2.074339 0.614724 0.000000 7 1 0 1.428120 -1.130609 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1953882 10.4407455 8.9802040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 70.1933278961 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.61D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395484/Gau-243156.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=30460455. 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) = -153.867234910 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -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 0.38916252D+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=30411058. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.65D-15 4.17D-09 XBig12= 4.27D+01 5.43D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.65D-15 4.17D-09 XBig12= 6.97D+00 7.62D-01. 21 vectors produced by pass 2 Test12= 4.65D-15 4.17D-09 XBig12= 7.88D-02 5.72D-02. 21 vectors produced by pass 3 Test12= 4.65D-15 4.17D-09 XBig12= 2.12D-04 3.19D-03. 21 vectors produced by pass 4 Test12= 4.65D-15 4.17D-09 XBig12= 2.73D-07 8.66D-05. 14 vectors produced by pass 5 Test12= 4.65D-15 4.17D-09 XBig12= 2.40D-10 2.93D-06. 4 vectors produced by pass 6 Test12= 4.65D-15 4.17D-09 XBig12= 2.20D-13 9.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 123 with 24 vectors. Isotropic polarizability for W= 0.000000 31.06 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 -- -19.16013 -10.23105 -10.15356 -1.06633 -0.76125 Alpha occ. eigenvalues -- -0.59527 -0.55516 -0.45186 -0.41150 -0.39787 Alpha occ. eigenvalues -- -0.36362 -0.24154 Alpha virt. eigenvalues -- -0.01092 0.01098 0.03160 0.03823 0.06473 Alpha virt. eigenvalues -- 0.07000 0.08384 0.11591 0.13115 0.14969 Alpha virt. eigenvalues -- 0.16809 0.17513 0.19492 0.20780 0.20907 Alpha virt. eigenvalues -- 0.25319 0.29313 0.34484 0.35518 0.44252 Alpha virt. eigenvalues -- 0.45544 0.50358 0.51163 0.53252 0.57316 Alpha virt. eigenvalues -- 0.60526 0.61006 0.64648 0.66411 0.72200 Alpha virt. eigenvalues -- 0.73079 0.77604 0.81803 0.85377 0.87660 Alpha virt. eigenvalues -- 0.99200 1.03397 1.04421 1.07821 1.09808 Alpha virt. eigenvalues -- 1.22851 1.24596 1.31756 1.33982 1.37325 Alpha virt. eigenvalues -- 1.49054 1.63453 1.67844 1.71668 1.75279 Alpha virt. eigenvalues -- 1.81454 1.88736 2.04953 2.08232 2.12234 Alpha virt. eigenvalues -- 2.16550 2.17050 2.35058 2.35803 2.50110 Alpha virt. eigenvalues -- 2.55302 2.60162 2.72215 2.72476 2.78616 Alpha virt. eigenvalues -- 2.87556 2.88042 3.05161 3.06850 3.11097 Alpha virt. eigenvalues -- 3.23370 3.27338 3.33182 3.35663 3.42959 Alpha virt. eigenvalues -- 3.57850 3.62002 3.65347 3.78464 3.92623 Alpha virt. eigenvalues -- 4.16254 4.79974 4.95840 5.40052 5.89777 Alpha virt. eigenvalues -- 6.81294 6.91752 6.97966 7.21371 7.27742 Alpha virt. eigenvalues -- 23.78747 24.13032 49.91362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060852 0.548015 -0.174827 0.036882 -0.066826 0.403431 2 C 0.548015 4.768150 0.311277 -0.040856 0.439052 -0.035555 3 O -0.174827 0.311277 8.015955 0.273179 -0.056949 0.008274 4 H 0.036882 -0.040856 0.273179 0.467764 -0.011159 -0.000646 5 H -0.066826 0.439052 -0.056949 -0.011159 0.611917 -0.008347 6 H 0.403431 -0.035555 0.008274 -0.000646 -0.008347 0.579722 7 H 0.407775 -0.033312 -0.004881 0.000101 0.007721 -0.036334 7 1 C 0.407775 2 C -0.033312 3 O -0.004881 4 H 0.000101 5 H 0.007721 6 H -0.036334 7 H 0.563612 Mulliken charges: 1 1 C -0.215302 2 C 0.043229 3 O -0.372028 4 H 0.274736 5 H 0.084591 6 H 0.089455 7 H 0.095319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030529 2 C 0.127821 3 O -0.097292 APT charges: 1 1 C -0.301834 2 C 0.550879 3 O -0.690304 4 H 0.299415 5 H 0.019864 6 H 0.059305 7 H 0.062675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.179854 2 C 0.570743 3 O -0.390889 Electronic spatial extent (au): = 165.3538 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0148 Y= 1.6149 Z= 0.0000 Tot= 1.9073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6855 YY= -18.0416 ZZ= -21.2988 XY= -2.3011 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3231 YY= -0.0330 ZZ= -3.2901 XY= -2.3011 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3471 YYY= 0.3000 ZZZ= -0.0000 XYY= -0.4587 XXY= 2.8133 XXZ= -0.0000 XZZ= -3.7338 YZZ= -0.5107 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.4577 YYYY= -43.9008 ZZZZ= -25.2721 XXXY= -6.1301 XXXZ= -0.0000 YYYX= -6.9177 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -31.2315 XXZZ= -31.9317 YYZZ= -12.7205 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.0232 N-N= 7.019332789605D+01 E-N=-5.004454827117D+02 KE= 1.532728926789D+02 Symmetry A' KE= 1.465669129383D+02 Symmetry A" KE= 6.705979740579D+00 Exact polarizability: 42.388 -2.771 27.743 0.000 0.000 23.045 Approx polarizability: 61.347 -5.941 37.499 0.000 0.000 30.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0001 0.0013 8.5134 10.7794 18.5682 Low frequencies --- 259.4308 484.3874 712.0096 Diagonal vibrational polarizability: 6.3327126 1.1228635 47.1483660 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 -- 259.4308 484.3873 712.0096 Red. masses -- 1.1027 2.2420 1.4197 Frc consts -- 0.0437 0.3099 0.4240 IR Inten -- 107.2720 4.0612 25.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.15 -0.06 0.00 -0.00 0.00 0.02 2 6 0.00 -0.00 -0.02 -0.03 0.20 -0.00 0.00 0.00 -0.18 3 8 -0.00 0.00 -0.07 0.17 -0.06 -0.00 0.00 -0.00 0.06 4 1 0.00 0.00 0.96 -0.01 -0.34 0.00 0.00 -0.00 0.23 5 1 0.00 -0.00 -0.14 -0.12 0.18 -0.00 -0.00 0.00 0.22 6 1 -0.00 0.00 -0.12 0.17 -0.46 -0.00 0.00 -0.00 0.86 7 1 0.00 0.00 0.18 -0.69 -0.16 0.00 -0.00 -0.00 -0.35 4 5 6 A" A' A" Frequencies -- 859.6116 957.1071 968.0774 Red. masses -- 1.4145 1.9766 1.1270 Frc consts -- 0.6158 1.0668 0.6223 IR Inten -- 60.5036 59.5541 23.6674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 -0.16 -0.11 0.00 0.00 0.00 0.01 2 6 -0.00 0.00 0.08 -0.07 -0.04 -0.00 0.00 0.00 -0.10 3 8 0.00 -0.00 -0.01 0.16 0.09 0.00 -0.00 -0.00 0.01 4 1 0.00 0.00 0.00 0.01 -0.15 0.00 -0.00 0.00 -0.02 5 1 -0.00 0.00 -0.05 0.18 0.01 0.00 -0.00 -0.00 0.84 6 1 0.00 -0.00 0.58 -0.62 0.47 -0.00 0.00 -0.00 -0.30 7 1 -0.00 -0.00 0.79 0.51 0.02 0.00 -0.00 0.00 0.44 7 8 9 A' A' A' Frequencies -- 1138.3331 1284.3976 1349.5983 Red. masses -- 1.8131 1.5617 1.1843 Frc consts -- 1.3843 1.5179 1.2709 IR Inten -- 17.5295 217.5026 4.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.00 -0.08 -0.02 0.00 -0.03 0.08 0.00 2 6 0.06 0.19 -0.00 0.09 0.10 -0.00 0.03 -0.08 0.00 3 8 -0.11 -0.06 -0.00 -0.04 -0.13 0.00 -0.01 -0.00 0.00 4 1 -0.44 -0.56 0.00 0.50 0.71 -0.00 -0.13 -0.19 -0.00 5 1 0.36 0.25 0.00 0.24 0.13 0.00 0.83 0.07 -0.00 6 1 -0.07 0.09 0.00 -0.28 0.22 -0.00 -0.08 0.13 0.00 7 1 0.47 -0.01 0.00 -0.01 0.00 0.00 -0.47 0.01 -0.00 10 11 12 A' A' A' Frequencies -- 1441.6756 1721.2615 3141.8580 Red. masses -- 1.1781 4.0613 1.0839 Frc consts -- 1.4427 7.0894 6.3041 IR Inten -- 0.2064 114.5172 16.0588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.31 0.11 -0.00 0.02 -0.00 -0.00 2 6 -0.09 -0.01 -0.00 0.40 -0.09 -0.00 0.02 -0.08 0.00 3 8 0.02 -0.02 0.00 -0.05 0.02 -0.00 -0.00 0.00 -0.00 4 1 0.12 0.14 -0.00 -0.25 -0.31 0.00 0.01 -0.01 0.00 5 1 0.41 0.09 -0.00 -0.41 -0.31 0.00 -0.19 0.93 -0.00 6 1 0.41 -0.53 0.00 0.02 -0.37 -0.00 -0.19 -0.16 0.00 7 1 0.54 0.15 -0.00 0.30 0.28 0.00 -0.03 0.19 -0.00 13 14 15 A' A' A' Frequencies -- 3160.3829 3251.9294 3862.1064 Red. masses -- 1.0685 1.1167 1.0669 Frc consts -- 6.2879 6.9579 9.3763 IR Inten -- 0.4163 3.8590 90.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.04 -0.09 0.00 0.00 -0.00 -0.00 2 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.00 4 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.84 -0.54 0.00 5 1 0.06 -0.28 0.00 -0.02 0.09 -0.00 0.01 -0.01 -0.00 6 1 -0.43 -0.35 -0.00 0.62 0.50 0.00 -0.00 0.00 0.00 7 1 -0.14 0.77 -0.00 -0.12 0.58 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 -- 28.113253 172.855589 200.968842 X 0.991848 -0.127424 0.000000 Y 0.127424 0.991848 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.08089 0.50108 0.43098 Rotational constants (GHZ): 64.19539 10.44075 8.98020 Zero-point vibrational energy 147093.8 (Joules/Mol) 35.15627 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 373.26 696.93 1024.42 1236.79 1377.06 (Kelvin) 1392.85 1637.81 1847.96 1941.77 2074.25 2476.51 4520.43 4547.09 4678.80 5556.71 Zero-point correction= 0.056025 (Hartree/Particle) Thermal correction to Energy= 0.059873 Thermal correction to Enthalpy= 0.060818 Thermal correction to Gibbs Free Energy= 0.031388 Sum of electronic and zero-point Energies= -153.811210 Sum of electronic and thermal Energies= -153.807361 Sum of electronic and thermal Enthalpies= -153.806417 Sum of electronic and thermal Free Energies= -153.835847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.571 11.853 61.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.507 Vibrational 35.794 5.892 3.162 Vibration 1 0.668 1.747 1.666 Vibration 2 0.841 1.285 0.698 Q Log10(Q) Ln(Q) Total Bot 0.365374D-14 -14.437263 -33.243026 Total V=0 0.215011D+12 11.332461 26.093956 Vib (Bot) 0.284452D-25 -25.545991 -58.821818 Vib (Bot) 1 0.748893D+00 -0.125580 -0.289160 Vib (Bot) 2 0.343972D+00 -0.463476 -1.067194 Vib (V=0) 0.167391D+01 0.223733 0.515164 Vib (V=0) 1 0.140047D+01 0.146273 0.336806 Vib (V=0) 2 0.110689D+01 0.044105 0.101555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.111868D+05 4.048707 9.322493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305983 0.000000000 0.000076475 2 6 0.000014142 -0.000000000 0.000139098 3 8 -0.000206933 -0.000000000 -0.000110713 4 1 0.000003751 0.000000000 -0.000018119 5 1 0.000082904 0.000000000 -0.000052865 6 1 -0.000103618 -0.000000000 -0.000008870 7 1 -0.000096229 -0.000000000 -0.000025006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305983 RMS 0.000098757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240472 RMS 0.000076801 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61825 R2 0.00389 0.36511 R3 0.00592 0.00171 0.35971 R4 0.04275 -0.00092 -0.00018 0.39736 R5 0.00738 0.00071 -0.00017 0.01132 0.34844 R6 -0.00214 -0.00005 -0.00046 -0.00244 0.00103 A1 0.01292 0.00679 -0.01214 0.00614 -0.00238 A2 0.00647 -0.01157 0.00827 -0.00494 0.00350 A3 -0.01939 0.00479 0.00386 -0.00121 -0.00112 A4 0.01462 0.00453 -0.00506 0.03356 -0.01068 A5 0.00762 -0.00275 0.00498 -0.04248 0.00735 A6 -0.02223 -0.00178 0.00008 0.00892 0.00333 A7 0.00449 0.00109 0.00005 0.05450 -0.00096 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.53565 A1 0.00080 0.07444 A2 -0.00089 -0.03942 0.07230 A3 0.00009 -0.03502 -0.03288 0.06790 A4 0.00706 0.01457 -0.01470 0.00013 0.13765 A5 0.00051 -0.01088 0.01328 -0.00240 -0.06066 A6 -0.00757 -0.00369 0.00142 0.00226 -0.07698 A7 0.01477 0.00380 -0.00229 -0.00151 0.01809 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.09574 A6 -0.03508 0.11206 A7 -0.00831 -0.00978 0.18228 D1 0.00000 0.00000 -0.00000 0.02801 D2 0.00000 -0.00000 0.00000 0.00866 0.01733 D3 -0.00000 0.00000 -0.00000 0.00919 -0.00518 D4 -0.00000 0.00000 0.00000 -0.01016 0.00349 D5 0.00000 -0.00000 0.00000 -0.01264 0.00362 D6 -0.00000 0.00000 -0.00000 0.00555 -0.00453 D3 D4 D5 D6 D3 0.02289 D4 0.00852 0.02217 D5 -0.00903 0.00723 0.01121 D6 0.00448 -0.00560 -0.00407 0.00540 ITU= 0 Eigenvalues --- 0.00313 0.02540 0.03147 0.04701 0.09729 Eigenvalues --- 0.10300 0.13315 0.16529 0.20890 0.34940 Eigenvalues --- 0.36070 0.36622 0.41590 0.53665 0.63040 Angle between quadratic step and forces= 36.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063493 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50444 -0.00005 0.00000 -0.00003 -0.00003 2.50442 R2 2.04079 0.00010 0.00000 0.00032 0.00032 2.04111 R3 2.04567 -0.00007 0.00000 -0.00024 -0.00024 2.04543 R4 2.58720 -0.00024 0.00000 -0.00064 -0.00064 2.58657 R5 2.05265 -0.00010 0.00000 -0.00027 -0.00027 2.05238 R6 1.81709 -0.00002 0.00000 -0.00004 -0.00004 1.81705 A1 2.09003 -0.00011 0.00000 -0.00097 -0.00097 2.08905 A2 2.12006 0.00013 0.00000 0.00125 0.00125 2.12131 A3 2.07310 -0.00002 0.00000 -0.00028 -0.00028 2.07282 A4 2.13506 -0.00002 0.00000 0.00015 0.00015 2.13521 A5 2.13029 0.00001 0.00000 -0.00026 -0.00026 2.13003 A6 2.01784 0.00001 0.00000 0.00011 0.00011 2.01795 A7 1.91689 0.00000 0.00000 0.00021 0.00021 1.91710 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-2.461077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3253 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0799 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0825 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3691 -DE/DX = -0.0002 ! ! R5 R(2,5) 1.0862 -DE/DX = -0.0001 ! ! R6 R(3,4) 0.9616 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7497 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 121.4705 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 118.7798 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3298 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.0563 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.6139 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.750379D+00 0.190727D+01 0.636197D+01 x -0.425895D+00 -0.108252D+01 -0.361089D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.617804D+00 0.157030D+01 0.523796D+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 0.310584D+02 0.460238D+01 0.512084D+01 aniso 0.181212D+02 0.268529D+01 0.298779D+01 xx 0.280176D+02 0.415178D+01 0.461947D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.230448D+02 0.341489D+01 0.379957D+01 zx 0.340983D+01 0.505285D+00 0.562206D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.421129D+02 0.624048D+01 0.694348D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06686865 0.00000000 -0.01073623 6 1.56140625 0.00000000 1.99888859 8 4.14130116 0.00000000 1.80454088 1 4.88437045 0.00000000 3.46274945 1 0.81558329 0.00000000 3.91124933 1 -1.95918781 -0.00000000 0.23401772 1 0.82960246 0.00000000 -1.90889167 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.750379D+00 0.190727D+01 0.636197D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.750379D+00 0.190727D+01 0.636197D+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 0.310584D+02 0.460238D+01 0.512084D+01 aniso 0.181212D+02 0.268529D+01 0.298779D+01 xx 0.357450D+02 0.529687D+01 0.589356D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.230448D+02 0.341489D+01 0.379957D+01 zx 0.779963D+01 0.115579D+01 0.128599D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.343854D+02 0.509539D+01 0.566939D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\04-Aug- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O vinyl alcohol\\0,1\C,0.0323581741,0.,0.0154061821\C ,0.0799195331,0.,1.3398466242\O,1.262309506,0.,2.03003566\H,1.08801508 55,0.,2.9756686547\H,-0.8193948305,0.,1.9490255692\H,-0.9238727482,0., -0.4864780681\H,0.9347738013,0.,-0.5825046221\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-153.8672349\RMSD=5.704e-10\RMSF=9.876e-05\ZeroPoint=0 .0560251\Thermal=0.0598735\ETot=-153.8073614\HTot=-153.8064172\GTot=-1 53.8358473\Dipole=-0.4258948,0.,0.6178039\DipoleDeriv=-0.0141941,0.,-0 .0292093,0.,-0.4059808,0.,-0.193384,0.,-0.4853256,0.7672584,0.,0.78002 03,0.,-0.1024746,0.,0.4582308,0.,0.9878538,-0.8588501,0.,-0.8565156,0. ,-0.3682365,0.,-0.3989171,0.,-0.8438258,0.2535945,0.,0.0668478,0.,0.35 9928,0.,0.0623352,0.,0.2847219,-0.0821131,0.,0.029997,0.,0.170541,0.,0 .06136,0.,-0.0288365,-0.0363239,0.,-0.0506659,0.,0.1693479,0.,-0.01757 54,0.,0.0448897,-0.0293717,0.,0.0595257,0.,0.176875,0.,0.0279504,0.,0. 0405226\Polar=28.0175692,0.,23.0448032,3.4098335,0.,42.1128765\Quadrup ole=-0.8769388,-2.4461397,3.3230785,0.,-0.2708621,0.\PG=CS [SG(C2H4O1) ]\NImag=0\\0.65898366,0.,0.08838147,0.01311159,0.,0.84459999,-0.113648 36,0.,0.00702416,0.59850141,0.,-0.05261272,0.,0.,0.12880571,0.00836780 ,0.,-0.54377449,-0.04276646,0.,0.89664385,-0.00348753,0.,-0.02760480,- 0.25691305,0.,-0.04586041,0.35276712,0.,0.01015495,0.,0.,-0.03506536,0 .,0.,0.01693476,-0.05646985,0.,-0.03244108,-0.10405389,0.,-0.15432611, 0.02403089,0.,0.68558624,-0.00677591,0.,-0.00115691,0.00138672,0.,-0.0 4802855,-0.06337146,0.,0.12932957,0.06810344,0.,0.00148832,0.,0.,-0.00 626640,0.,0.,0.00038972,0.,0.,0.00290975,-0.00460238,0.,0.00170467,0.0 1011451,0.,-0.02378488,0.07095589,0.,-0.50457798,-0.07804925,0.,0.5227 6030,0.00470063,0.,-0.00143276,-0.23295977,0.,0.12677393,-0.03181865,0 .,0.00592372,0.00040059,0.,0.00144851,0.25779168,0.,0.00739070,0.,0.,- 0.04032887,0.,0.,0.00590412,0.,0.,-0.00018213,0.,0.,0.02327890,0.02759 297,0.,-0.01306850,0.12934899,0.,-0.15168481,-0.02308442,0.,0.00837038 ,-0.00066550,0.,0.00378329,-0.13186309,0.,0.15666481,-0.28603514,0.,-0 .12160654,0.00057885,0.,0.00315938,0.00219456,0.,0.00079770,0.00009658 ,0.,0.00022460,0.00083462,0.,-0.00039706,0.29646592,0.,-0.02368750,0., 0.,-0.00233023,0.,0.,0.00858367,0.,0.,0.00264014,0.,0.,-0.00596018,0., 0.,0.01990045,-0.11480756,0.,-0.11535492,-0.03008086,0.,-0.00926386,0. 00192641,0.,-0.00569961,-0.00146830,0.,-0.00056177,0.00024642,0.,0.000 74618,0.12982141,0.,0.11958970,-0.25373735,0.,0.13166527,0.00305419,0. ,-0.00164569,0.00062901,0.,0.00044187,0.00016004,0.,-0.00009187,0.0010 5090,0.,-0.00093189,-0.01413539,0.,0.01436248,0.26297861,0.,-0.0311152 1,0.,0.,0.00779787,0.,0.,-0.00690185,0.,0.,-0.00097940,0.,0.,0.0098974 7,0.,0.,0.00085366,0.,0.,0.02044746,0.12680744,0.,-0.14166567,0.030413 55,0.,-0.01380971,-0.00036354,0.,0.00308815,0.00003893,0.,0.00067638,- 0.00109673,0.,-0.00481135,-0.01199948,0.,0.01054427,-0.14380016,0.,0.1 4597793\\-0.00030598,0.,-0.00007648,-0.00001414,0.,-0.00013910,0.00020 693,0.,0.00011071,-0.00000375,0.,0.00001812,-0.00008290,0.,0.00005287, 0.00010362,0.,0.00000887,0.00009623,0.,0.00002501\\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 14:13:22 2026.