Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61833/Gau-463961.inp" -scrdir="/scratch/webmo-1704971/61833/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 463963. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C2H6O-Ethanol ------------- 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 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.53182 B2 1.40843 B3 0.94231 B4 1.11673 B5 1.11673 B6 1.1145 B7 1.1145 B8 1.11456 A1 109.43688 A2 107.48142 A3 111.27438 A4 111.27438 A5 111.05541 A6 111.05541 A7 110.83074 D1 -180. D2 119.2082 D3 -119.2082 D4 -60.12954 D5 60.12954 D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,7) 1.1145 estimate D2E/DX2 ! ! R3 R(1,8) 1.1145 estimate D2E/DX2 ! ! R4 R(1,9) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.4084 estimate D2E/DX2 ! ! R6 R(2,5) 1.1167 estimate D2E/DX2 ! ! R7 R(2,6) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 0.9423 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.0554 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.0554 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.8307 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.0468 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.8573 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.8573 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4369 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.2744 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.2744 estimate D2E/DX2 ! ! A10 A(3,2,5) 107.9432 estimate D2E/DX2 ! ! A11 A(3,2,6) 107.9432 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.8531 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.4814 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -60.1295 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 59.0787 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -179.3377 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 60.1295 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 179.3377 estimate D2E/DX2 ! ! D6 D(8,1,2,6) -59.0787 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) -60.7918 estimate D2E/DX2 ! ! D9 D(9,1,2,6) 60.7918 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 58.7546 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -58.7546 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= 43 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 1.531816 3 8 0 1.328160 0.000000 2.000497 4 1 0 1.296006 0.000000 2.942259 5 1 0 -0.507809 0.908312 1.937003 6 1 0 -0.507809 -0.908312 1.937003 7 1 0 0.518009 0.901921 -0.400409 8 1 0 0.518009 -0.901921 -0.400409 9 1 0 -1.041711 0.000000 -0.396348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531816 0.000000 3 O 2.401249 1.408428 0.000000 4 H 3.215045 1.915458 0.942311 0.000000 5 H 2.198836 1.116726 2.049352 2.255952 0.000000 6 H 2.198836 1.116726 2.049352 2.255952 1.816624 7 H 1.114505 2.194376 2.689638 3.548544 2.552614 8 H 1.114505 2.194376 2.689638 3.548544 3.129335 9 H 1.114564 2.191570 3.370631 4.075686 2.560197 6 7 8 9 6 H 0.000000 7 H 3.129335 0.000000 8 H 2.552614 1.803841 0.000000 9 H 2.560197 1.801722 1.801722 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180497 -0.432166 -0.000000 2 6 0 -0.000000 0.543994 0.000000 3 8 0 -1.207568 -0.180886 0.000000 4 1 0 -1.912848 0.444038 0.000000 5 1 0 0.011347 1.193546 0.908312 6 1 0 0.011347 1.193546 -0.908312 7 1 0 1.158968 -1.086534 0.901921 8 1 0 1.158968 -1.086534 -0.901921 9 1 0 2.149781 0.118055 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5050699 9.1726138 8.0570258 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4211205273 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 6.01D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.030868775 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13230 -10.23204 -10.17995 -1.01860 -0.73855 Alpha occ. eigenvalues -- -0.60488 -0.51131 -0.45863 -0.39730 -0.37726 Alpha occ. eigenvalues -- -0.36191 -0.32260 -0.25859 Alpha virt. eigenvalues -- 0.07856 0.11940 0.14958 0.15844 0.16991 Alpha virt. eigenvalues -- 0.19566 0.22332 0.23578 0.53561 0.55861 Alpha virt. eigenvalues -- 0.56424 0.58454 0.66450 0.69979 0.81196 Alpha virt. eigenvalues -- 0.84358 0.87428 0.87938 0.89796 0.92019 Alpha virt. eigenvalues -- 0.98372 1.02138 1.02809 1.16757 1.36147 Alpha virt. eigenvalues -- 1.44802 1.47715 1.66469 1.74232 1.77645 Alpha virt. eigenvalues -- 1.91196 1.92955 2.06477 2.16443 2.20524 Alpha virt. eigenvalues -- 2.32582 2.38222 2.39466 2.51777 2.61889 Alpha virt. eigenvalues -- 2.84934 3.73246 4.15753 4.39255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087014 0.380502 -0.053910 0.007097 -0.040528 -0.040528 2 C 0.380502 4.759687 0.255475 -0.023801 0.366604 0.366604 3 O -0.053910 0.255475 8.254984 0.238891 -0.045205 -0.045205 4 H 0.007097 -0.023801 0.238891 0.394163 -0.004285 -0.004285 5 H -0.040528 0.366604 -0.045205 -0.004285 0.666352 -0.055445 6 H -0.040528 0.366604 -0.045205 -0.004285 -0.055445 0.666352 7 H 0.370645 -0.029944 0.002289 -0.000090 -0.006489 0.005361 8 H 0.370645 -0.029944 0.002289 -0.000090 0.005361 -0.006489 9 H 0.358054 -0.026427 0.002737 -0.000304 -0.000004 -0.000004 7 8 9 1 C 0.370645 0.370645 0.358054 2 C -0.029944 -0.029944 -0.026427 3 O 0.002289 0.002289 0.002737 4 H -0.000090 -0.000090 -0.000304 5 H -0.006489 0.005361 -0.000004 6 H 0.005361 -0.006489 -0.000004 7 H 0.561532 -0.030794 -0.027998 8 H -0.030794 0.561532 -0.027998 9 H -0.027998 -0.027998 0.582800 Mulliken charges: 1 1 C -0.438991 2 C -0.018756 3 O -0.612345 4 H 0.392702 5 H 0.113638 6 H 0.113638 7 H 0.155486 8 H 0.155486 9 H 0.139143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011123 2 C 0.208521 3 O -0.219644 Electronic spatial extent (au): = 195.5574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0293 Y= 1.5248 Z= -0.0000 Tot= 1.5250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5713 YY= -19.7043 ZZ= -19.9353 XY= -2.6182 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= -0.6340 ZZ= -0.8650 XY= -2.6182 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6876 YYY= -0.2817 ZZZ= -0.0000 XYY= -2.4019 XXY= 4.5803 XXZ= -0.0000 XZZ= -1.6048 YZZ= -0.2768 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.8021 YYYY= -60.6464 ZZZZ= -33.1602 XXXY= 5.2682 XXXZ= -0.0000 YYYX= 9.8499 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -34.7147 XXZZ= -32.2882 YYZZ= -14.2545 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.5665 N-N= 8.142112052734D+01 E-N=-5.246903568205D+02 KE= 1.535749903978D+02 Symmetry A' KE= 1.450034240260D+02 Symmetry A" KE= 8.571566371814D+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 -0.001196151 0.000000000 -0.006636542 2 6 -0.009212285 -0.000000000 0.005212891 3 8 0.015998448 0.000000000 -0.028144917 4 1 0.000375701 0.000000000 0.027341676 5 1 -0.003328914 -0.008646796 -0.007230094 6 1 -0.003328914 0.008646796 -0.007230094 7 1 -0.004887560 -0.009719578 0.005721871 8 1 -0.004887560 0.009719578 0.005721871 9 1 0.010467235 -0.000000000 0.005243338 ------------------------------------------------------------------- Cartesian Forces: Max 0.028144917 RMS 0.009942069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027313240 RMS 0.007696486 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00345 0.01580 0.05173 0.05495 0.05530 Eigenvalues --- 0.05594 0.11561 0.13770 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22019 0.29256 0.31898 Eigenvalues --- 0.31898 0.32122 0.32128 0.32128 0.44252 Eigenvalues --- 0.59459 RFO step: Lambda=-6.40476583D-03 EMin= 3.45079230D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04443066 RMS(Int)= 0.00128547 Iteration 2 RMS(Cart)= 0.00088607 RMS(Int)= 0.00087124 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00087124 ClnCor: largest displacement from symmetrization is 8.17D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89471 -0.01005 0.00000 -0.03362 -0.03362 2.86110 R2 2.10611 -0.01219 0.00000 -0.03721 -0.03721 2.06890 R3 2.10611 -0.01219 0.00000 -0.03721 -0.03721 2.06890 R4 2.10622 -0.01165 0.00000 -0.03555 -0.03555 2.07067 R5 2.66154 0.01517 0.00000 0.03380 0.03380 2.69534 R6 2.11031 -0.00814 0.00000 -0.02502 -0.02502 2.08528 R7 2.11031 -0.00814 0.00000 -0.02502 -0.02502 2.08528 R8 1.78071 0.02731 0.00000 0.04545 0.04545 1.82616 A1 1.93828 -0.00159 0.00000 -0.01057 -0.01063 1.92765 A2 1.93828 -0.00159 0.00000 -0.01057 -0.01063 1.92765 A3 1.93436 -0.00087 0.00000 -0.00316 -0.00316 1.93120 A4 1.88577 0.00120 0.00000 0.00333 0.00322 1.88899 A5 1.88247 0.00153 0.00000 0.01116 0.01116 1.89363 A6 1.88247 0.00153 0.00000 0.01116 0.01116 1.89363 A7 1.91003 -0.00843 0.00000 -0.02659 -0.02599 1.88405 A8 1.94210 -0.00294 0.00000 -0.03728 -0.03772 1.90438 A9 1.94210 -0.00294 0.00000 -0.03728 -0.03772 1.90438 A10 1.88396 0.00810 0.00000 0.06829 0.06765 1.95162 A11 1.88396 0.00810 0.00000 0.06829 0.06765 1.95162 A12 1.89985 -0.00116 0.00000 -0.02883 -0.03269 1.86716 A13 1.87590 0.00233 0.00000 0.01400 0.01400 1.88990 D1 -1.04946 0.00031 0.00000 0.00498 0.00495 -1.04451 D2 1.03112 0.00309 0.00000 0.04939 0.04876 1.07987 D3 -3.13003 -0.00248 0.00000 -0.03942 -0.03885 3.11430 D4 1.04946 -0.00031 0.00000 -0.00498 -0.00495 1.04451 D5 3.13003 0.00248 0.00000 0.03942 0.03885 -3.11430 D6 -1.03112 -0.00309 0.00000 -0.04939 -0.04876 -1.07987 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.06102 0.00279 0.00000 0.04441 0.04380 -1.01721 D9 1.06102 -0.00279 0.00000 -0.04441 -0.04380 1.01721 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02546 0.00364 0.00000 0.01946 0.02124 1.04670 D12 -1.02546 -0.00364 0.00000 -0.01946 -0.02124 -1.04670 Item Value Threshold Converged? Maximum Force 0.027313 0.000450 NO RMS Force 0.007696 0.000300 NO Maximum Displacement 0.109279 0.001800 NO RMS Displacement 0.044454 0.001200 NO Predicted change in Energy=-3.307273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000219 -0.000000 0.017736 2 6 0 -0.004417 -0.000000 1.531756 3 8 0 1.351136 0.000000 1.975433 4 1 0 1.353834 0.000000 2.941789 5 1 0 -0.553682 0.886929 1.891394 6 1 0 -0.553682 -0.886929 1.891394 7 1 0 0.516697 0.887021 -0.363135 8 1 0 0.516697 -0.887021 -0.363135 9 1 0 -1.023946 -0.000000 -0.371821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514027 0.000000 3 O 2.378561 1.426314 0.000000 4 H 3.222167 1.957814 0.966360 0.000000 5 H 2.145703 1.103483 2.102865 2.351296 0.000000 6 H 2.145703 1.103483 2.102865 2.351296 1.773859 7 H 1.094814 2.156149 2.636663 3.522801 2.495719 8 H 1.094814 2.156149 2.636663 3.522801 3.061946 9 H 1.095751 2.159409 3.339254 4.078462 2.475871 6 7 8 9 6 H 0.000000 7 H 3.061946 0.000000 8 H 2.495719 1.774041 0.000000 9 H 2.475871 1.777769 1.777769 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170287 -0.406925 0.000000 2 6 0 -0.000000 0.553651 -0.000000 3 8 0 -1.200625 -0.216330 -0.000000 4 1 0 -1.951162 0.392395 -0.000000 5 1 0 0.068497 1.206598 0.886929 6 1 0 0.068497 1.206598 -0.886929 7 1 0 1.138969 -1.047887 0.887021 8 1 0 1.138969 -1.047887 -0.887021 9 1 0 2.119512 0.140470 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0565435 9.3612093 8.1434497 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6599853931 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 5.96D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61833/Gau-463963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000000 0.000000 -0.007400 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033684419 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975055 -0.000000000 -0.003499753 2 6 -0.001824282 -0.000000000 0.001013712 3 8 -0.002233829 -0.000000000 -0.003038925 4 1 -0.000691254 0.000000000 0.002577913 5 1 0.001711529 -0.000124366 0.001653601 6 1 0.001711529 0.000124366 0.001653601 7 1 0.000216977 0.000027400 -0.000258780 8 1 0.000216977 -0.000027400 -0.000258780 9 1 -0.000082702 -0.000000000 0.000157411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499753 RMS 0.001367923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003864139 RMS 0.001244917 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.82D-03 DEPred=-3.31D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7409D-01 Trust test= 8.51D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01580 0.05313 0.05580 0.05615 Eigenvalues --- 0.06291 0.12285 0.13649 0.15965 0.16000 Eigenvalues --- 0.16000 0.16158 0.22005 0.29711 0.31543 Eigenvalues --- 0.31898 0.32113 0.32128 0.32244 0.45418 Eigenvalues --- 0.56416 RFO step: Lambda=-1.61284828D-04 EMin= 3.45079230D-03 Quartic linear search produced a step of -0.10408. Iteration 1 RMS(Cart)= 0.00914805 RMS(Int)= 0.00007579 Iteration 2 RMS(Cart)= 0.00006817 RMS(Int)= 0.00004084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004084 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86110 0.00386 0.00350 0.00739 0.01088 2.87198 R2 2.06890 0.00021 0.00387 -0.00431 -0.00044 2.06846 R3 2.06890 0.00021 0.00387 -0.00431 -0.00044 2.06846 R4 2.07067 0.00002 0.00370 -0.00463 -0.00093 2.06973 R5 2.69534 -0.00292 -0.00352 -0.00147 -0.00498 2.69036 R6 2.08528 -0.00041 0.00260 -0.00446 -0.00186 2.08342 R7 2.08528 -0.00041 0.00260 -0.00446 -0.00186 2.08342 R8 1.82616 0.00258 -0.00473 0.00986 0.00513 1.83128 A1 1.92765 0.00027 0.00111 0.00003 0.00114 1.92879 A2 1.92765 0.00027 0.00111 0.00003 0.00114 1.92879 A3 1.93120 -0.00032 0.00033 -0.00210 -0.00177 1.92944 A4 1.88899 -0.00031 -0.00034 -0.00156 -0.00188 1.88711 A5 1.89363 0.00004 -0.00116 0.00184 0.00068 1.89430 A6 1.89363 0.00004 -0.00116 0.00184 0.00068 1.89430 A7 1.88405 0.00008 0.00270 -0.00490 -0.00221 1.88184 A8 1.90438 0.00178 0.00393 0.00999 0.01389 1.91827 A9 1.90438 0.00178 0.00393 0.00999 0.01389 1.91827 A10 1.95162 -0.00157 -0.00704 -0.00641 -0.01339 1.93823 A11 1.95162 -0.00157 -0.00704 -0.00641 -0.01339 1.93823 A12 1.86716 -0.00034 0.00340 -0.00133 0.00219 1.86935 A13 1.88990 -0.00128 -0.00146 -0.00528 -0.00673 1.88317 D1 -1.04451 0.00002 -0.00052 0.00096 0.00044 -1.04406 D2 1.07987 -0.00078 -0.00507 -0.00385 -0.00893 1.07094 D3 3.11430 0.00082 0.00404 0.00576 0.00982 3.12412 D4 1.04451 -0.00002 0.00052 -0.00096 -0.00044 1.04406 D5 -3.11430 -0.00082 -0.00404 -0.00576 -0.00982 -3.12412 D6 -1.07987 0.00078 0.00507 0.00385 0.00893 -1.07094 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.01721 -0.00080 -0.00456 -0.00481 -0.00937 -1.02659 D9 1.01721 0.00080 0.00456 0.00481 0.00937 1.02659 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04670 -0.00130 -0.00221 -0.00529 -0.00762 1.03908 D12 -1.04670 0.00130 0.00221 0.00529 0.00762 -1.03908 Item Value Threshold Converged? Maximum Force 0.003864 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.024316 0.001800 NO RMS Displacement 0.009147 0.001200 NO Predicted change in Energy=-1.179865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000281 -0.000000 0.011647 2 6 0 -0.007025 0.000000 1.531417 3 8 0 1.346227 -0.000000 1.973644 4 1 0 1.342858 -0.000000 2.942710 5 1 0 -0.545519 0.886858 1.904261 6 1 0 -0.545519 -0.886858 1.904261 7 1 0 0.517492 0.886227 -0.369408 8 1 0 0.517492 -0.886227 -0.369408 9 1 0 -1.023431 0.000000 -0.377713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519787 0.000000 3 O 2.379286 1.423676 0.000000 4 H 3.223917 1.952929 0.969072 0.000000 5 H 2.160186 1.102500 2.090463 2.330421 0.000000 6 H 2.160186 1.102500 2.090463 2.330421 1.773716 7 H 1.094581 2.161863 2.638577 3.526578 2.509894 8 H 1.094581 2.161863 2.638577 3.526578 3.073011 9 H 1.095256 2.162836 3.338286 4.077319 2.494459 6 7 8 9 6 H 0.000000 7 H 3.073011 0.000000 8 H 2.509894 1.772454 0.000000 9 H 2.494459 1.777613 1.777613 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172071 -0.412332 0.000000 2 6 0 0.000000 0.555140 0.000000 3 8 0 -1.198829 -0.212756 -0.000000 4 1 0 -1.947005 0.403145 -0.000000 5 1 0 0.052118 1.208036 0.886858 6 1 0 0.052118 1.208036 -0.886858 7 1 0 1.139780 -1.053945 0.886227 8 1 0 1.139780 -1.053945 -0.886227 9 1 0 2.121413 0.133872 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9885708 9.3561176 8.1351163 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6302129373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 5.99D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61833/Gau-463963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000946 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033796413 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333421 -0.000000000 -0.000061747 2 6 -0.000369985 0.000000000 -0.000263707 3 8 0.000667847 0.000000000 0.000318696 4 1 0.000041843 -0.000000000 -0.000032742 5 1 -0.000014930 0.000194940 -0.000071304 6 1 -0.000014930 -0.000194940 -0.000071304 7 1 0.000171783 0.000274596 0.000170069 8 1 0.000171783 -0.000274596 0.000170069 9 1 -0.000319990 -0.000000000 -0.000158030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667847 RMS 0.000223895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762831 RMS 0.000204364 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-04 DEPred=-1.18D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2118D-01 Trust test= 9.49D-01 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01580 0.05306 0.05571 0.05584 Eigenvalues --- 0.06064 0.12321 0.13653 0.15820 0.16000 Eigenvalues --- 0.16004 0.16859 0.22051 0.30281 0.31554 Eigenvalues --- 0.31898 0.32054 0.32128 0.32156 0.47384 Eigenvalues --- 0.56358 RFO step: Lambda=-4.50482897D-06 EMin= 3.45079230D-03 Quartic linear search produced a step of -0.05021. Iteration 1 RMS(Cart)= 0.00121708 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87198 -0.00012 -0.00055 0.00043 -0.00011 2.87187 R2 2.06846 0.00024 0.00002 0.00072 0.00074 2.06920 R3 2.06846 0.00024 0.00002 0.00072 0.00074 2.06920 R4 2.06973 0.00036 0.00005 0.00101 0.00106 2.07079 R5 2.69036 0.00076 0.00025 0.00123 0.00148 2.69184 R6 2.08342 0.00014 0.00009 0.00030 0.00040 2.08382 R7 2.08342 0.00014 0.00009 0.00030 0.00040 2.08382 R8 1.83128 -0.00003 -0.00026 0.00028 0.00002 1.83130 A1 1.92879 -0.00035 -0.00006 -0.00218 -0.00224 1.92655 A2 1.92879 -0.00035 -0.00006 -0.00218 -0.00224 1.92655 A3 1.92944 0.00020 0.00009 0.00141 0.00150 1.93093 A4 1.88711 0.00028 0.00009 0.00083 0.00092 1.88803 A5 1.89430 0.00012 -0.00003 0.00111 0.00107 1.89538 A6 1.89430 0.00012 -0.00003 0.00111 0.00107 1.89538 A7 1.88184 0.00012 0.00011 0.00018 0.00029 1.88213 A8 1.91827 -0.00012 -0.00070 0.00019 -0.00050 1.91777 A9 1.91827 -0.00012 -0.00070 0.00019 -0.00050 1.91777 A10 1.93823 -0.00000 0.00067 -0.00098 -0.00031 1.93792 A11 1.93823 -0.00000 0.00067 -0.00098 -0.00031 1.93792 A12 1.86935 0.00013 -0.00011 0.00140 0.00130 1.87065 A13 1.88317 0.00008 0.00034 -0.00006 0.00028 1.88345 D1 -1.04406 0.00005 -0.00002 0.00088 0.00086 -1.04320 D2 1.07094 0.00004 0.00045 -0.00009 0.00036 1.07131 D3 3.12412 0.00006 -0.00049 0.00185 0.00136 3.12547 D4 1.04406 -0.00005 0.00002 -0.00088 -0.00086 1.04320 D5 -3.12412 -0.00006 0.00049 -0.00185 -0.00136 -3.12547 D6 -1.07094 -0.00004 -0.00045 0.00009 -0.00036 -1.07131 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02659 -0.00001 0.00047 -0.00097 -0.00050 -1.02708 D9 1.02659 0.00001 -0.00047 0.00097 0.00050 1.02708 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03908 0.00008 0.00038 0.00024 0.00062 1.03970 D12 -1.03908 -0.00008 -0.00038 -0.00024 -0.00062 -1.03970 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-2.563090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000613 -0.000000 0.011420 2 6 0 -0.007325 0.000000 1.531132 3 8 0 1.346718 -0.000000 1.973464 4 1 0 1.343719 0.000000 2.942543 5 1 0 -0.545432 0.887454 1.903738 6 1 0 -0.545432 -0.887454 1.903738 7 1 0 0.517818 0.886841 -0.367676 8 1 0 0.517818 -0.886841 -0.367676 9 1 0 -1.024416 0.000000 -0.379273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519727 0.000000 3 O 2.380109 1.424461 0.000000 4 H 3.224703 1.953817 0.969084 0.000000 5 H 2.159924 1.102710 2.091093 2.331434 0.000000 6 H 2.159924 1.102710 2.091093 2.331434 1.774907 7 H 1.094975 2.160493 2.637138 3.525074 2.507952 8 H 1.094975 2.160493 2.637138 3.525074 3.072124 9 H 1.095816 2.164282 3.340306 4.079525 2.495824 6 7 8 9 6 H 0.000000 7 H 3.072124 0.000000 8 H 2.507952 1.773682 0.000000 9 H 2.495824 1.779074 1.779074 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172812 -0.411269 0.000000 2 6 0 0.000000 0.555209 -0.000000 3 8 0 -1.199086 -0.213740 -0.000000 4 1 0 -1.947767 0.401565 -0.000000 5 1 0 0.051781 1.207677 0.887454 6 1 0 0.051781 1.207677 -0.887454 7 1 0 1.138503 -1.052601 0.886841 8 1 0 1.138503 -1.052601 -0.886841 9 1 0 2.123011 0.134565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9818243 9.3510505 8.1320527 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6116539087 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 5.99D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61833/Gau-463963.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000307 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. 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) = -155.033799160 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004460 0.000000000 -0.000090545 2 6 -0.000341714 -0.000000000 0.000049590 3 8 0.000266975 0.000000000 0.000020332 4 1 -0.000043703 -0.000000000 -0.000056308 5 1 0.000028071 -0.000008825 -0.000013889 6 1 0.000028071 0.000008825 -0.000013889 7 1 0.000001870 -0.000005489 0.000029809 8 1 0.000001870 0.000005489 0.000029809 9 1 0.000063022 0.000000000 0.000045091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341714 RMS 0.000089066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200486 RMS 0.000051899 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.75D-06 DEPred=-2.56D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-03 DXNew= 8.4853D-01 1.6259D-02 Trust test= 1.07D+00 RLast= 5.42D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00345 0.01580 0.05294 0.05308 0.05582 Eigenvalues --- 0.05933 0.12294 0.13653 0.14420 0.16000 Eigenvalues --- 0.16009 0.17281 0.23554 0.30278 0.31778 Eigenvalues --- 0.31898 0.32015 0.32128 0.34781 0.43172 Eigenvalues --- 0.56098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.04550950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18544 -0.18544 Iteration 1 RMS(Cart)= 0.00044366 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 5.17D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87187 -0.00001 -0.00002 0.00002 -0.00000 2.87186 R2 2.06920 -0.00001 0.00014 -0.00014 0.00000 2.06920 R3 2.06920 -0.00001 0.00014 -0.00014 0.00000 2.06920 R4 2.07079 -0.00008 0.00020 -0.00038 -0.00018 2.07061 R5 2.69184 0.00020 0.00028 0.00032 0.00059 2.69243 R6 2.08382 -0.00003 0.00007 -0.00015 -0.00007 2.08375 R7 2.08382 -0.00003 0.00007 -0.00015 -0.00007 2.08375 R8 1.83130 -0.00006 0.00000 -0.00006 -0.00005 1.83125 A1 1.92655 -0.00003 -0.00041 0.00003 -0.00039 1.92617 A2 1.92655 -0.00003 -0.00041 0.00003 -0.00039 1.92617 A3 1.93093 -0.00001 0.00028 -0.00023 0.00004 1.93098 A4 1.88803 0.00003 0.00017 0.00001 0.00018 1.88821 A5 1.89538 0.00003 0.00020 0.00009 0.00029 1.89567 A6 1.89538 0.00003 0.00020 0.00009 0.00029 1.89567 A7 1.88213 -0.00014 0.00005 -0.00083 -0.00078 1.88135 A8 1.91777 0.00003 -0.00009 0.00028 0.00018 1.91795 A9 1.91777 0.00003 -0.00009 0.00028 0.00018 1.91795 A10 1.93792 0.00004 -0.00006 0.00004 -0.00002 1.93791 A11 1.93792 0.00004 -0.00006 0.00004 -0.00002 1.93791 A12 1.87065 0.00000 0.00024 0.00022 0.00046 1.87111 A13 1.88345 -0.00008 0.00005 -0.00062 -0.00056 1.88288 D1 -1.04320 0.00000 0.00016 -0.00002 0.00013 -1.04307 D2 1.07131 -0.00002 0.00007 -0.00032 -0.00025 1.07105 D3 3.12547 0.00002 0.00025 0.00027 0.00052 3.12599 D4 1.04320 -0.00000 -0.00016 0.00002 -0.00013 1.04307 D5 -3.12547 -0.00002 -0.00025 -0.00027 -0.00052 -3.12599 D6 -1.07131 0.00002 -0.00007 0.00032 0.00025 -1.07105 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02708 -0.00002 -0.00009 -0.00030 -0.00039 -1.02747 D9 1.02708 0.00002 0.00009 0.00030 0.00039 1.02747 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03970 0.00003 0.00011 0.00016 0.00028 1.03998 D12 -1.03970 -0.00003 -0.00011 -0.00016 -0.00028 -1.03998 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-2.022762D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,7) 1.095 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0958 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4245 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1027 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9691 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 110.3835 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.3835 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.6343 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.176 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5972 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.5972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.8379 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 109.8801 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8801 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0348 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.0348 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.1806 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9136 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) -59.7712 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 61.3814 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 179.0763 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 59.7712 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -179.0763 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) -61.3814 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -58.8475 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) 58.8475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5704 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000613 -0.000000 0.011420 2 6 0 -0.007325 0.000000 1.531132 3 8 0 1.346718 -0.000000 1.973464 4 1 0 1.343719 -0.000000 2.942543 5 1 0 -0.545432 0.887454 1.903738 6 1 0 -0.545432 -0.887454 1.903738 7 1 0 0.517818 0.886841 -0.367676 8 1 0 0.517818 -0.886841 -0.367676 9 1 0 -1.024416 0.000000 -0.379273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519727 0.000000 3 O 2.380109 1.424461 0.000000 4 H 3.224703 1.953817 0.969084 0.000000 5 H 2.159924 1.102710 2.091093 2.331434 0.000000 6 H 2.159924 1.102710 2.091093 2.331434 1.774907 7 H 1.094975 2.160493 2.637138 3.525074 2.507952 8 H 1.094975 2.160493 2.637138 3.525074 3.072124 9 H 1.095816 2.164282 3.340306 4.079525 2.495824 6 7 8 9 6 H 0.000000 7 H 3.072124 0.000000 8 H 2.507952 1.773682 0.000000 9 H 2.495824 1.779074 1.779074 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172812 -0.411269 -0.000000 2 6 0 0.000000 0.555209 0.000000 3 8 0 -1.199086 -0.213740 0.000000 4 1 0 -1.947767 0.401565 0.000000 5 1 0 0.051781 1.207677 0.887454 6 1 0 0.051781 1.207677 -0.887454 7 1 0 1.138503 -1.052601 0.886841 8 1 0 1.138503 -1.052601 -0.886841 9 1 0 2.123011 0.134565 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9818243 9.3510505 8.1320527 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13709 -10.22826 -10.17170 -1.00887 -0.74322 Alpha occ. eigenvalues -- -0.60562 -0.51041 -0.45899 -0.39458 -0.37884 Alpha occ. eigenvalues -- -0.36060 -0.32521 -0.26153 Alpha virt. eigenvalues -- 0.07659 0.11920 0.15743 0.16220 0.17560 Alpha virt. eigenvalues -- 0.19930 0.21414 0.24007 0.52869 0.55882 Alpha virt. eigenvalues -- 0.56221 0.58415 0.66999 0.68388 0.80847 Alpha virt. eigenvalues -- 0.85089 0.87436 0.89565 0.90855 0.93579 Alpha virt. eigenvalues -- 0.99229 1.02276 1.02602 1.16348 1.37580 Alpha virt. eigenvalues -- 1.44688 1.48448 1.65520 1.74610 1.78939 Alpha virt. eigenvalues -- 1.92578 1.94699 2.03741 2.16775 2.22142 Alpha virt. eigenvalues -- 2.32837 2.38194 2.40821 2.49395 2.61492 Alpha virt. eigenvalues -- 2.83967 3.71824 4.17283 4.39861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081914 0.385253 -0.056853 0.007162 -0.042293 -0.042293 2 C 0.385253 4.764491 0.256402 -0.022465 0.366232 0.366232 3 O -0.056853 0.256402 8.253985 0.231086 -0.039898 -0.039898 4 H 0.007162 -0.022465 0.231086 0.403344 -0.004031 -0.004031 5 H -0.042293 0.366232 -0.039898 -0.004031 0.664349 -0.060886 6 H -0.042293 0.366232 -0.039898 -0.004031 -0.060886 0.664349 7 H 0.374222 -0.031286 0.002601 -0.000098 -0.007436 0.006080 8 H 0.374222 -0.031286 0.002601 -0.000098 0.006080 -0.007436 9 H 0.360320 -0.027848 0.003052 -0.000320 0.000034 0.000034 7 8 9 1 C 0.374222 0.374222 0.360320 2 C -0.031286 -0.031286 -0.027848 3 O 0.002601 0.002601 0.003052 4 H -0.000098 -0.000098 -0.000320 5 H -0.007436 0.006080 0.000034 6 H 0.006080 -0.007436 0.000034 7 H 0.557635 -0.031661 -0.027877 8 H -0.031661 0.557635 -0.027877 9 H -0.027877 -0.027877 0.580810 Mulliken charges: 1 1 C -0.441656 2 C -0.025725 3 O -0.613080 4 H 0.389451 5 H 0.117849 6 H 0.117849 7 H 0.157820 8 H 0.157820 9 H 0.139671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013655 2 C 0.209973 3 O -0.223628 Electronic spatial extent (au): = 193.5914 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5613 Z= 0.0000 Tot= 1.5614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3406 YY= -19.7164 ZZ= -19.9414 XY= -2.4092 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6589 YY= -0.7169 ZZ= -0.9420 XY= -2.4092 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2049 YYY= -0.3099 ZZZ= 0.0000 XYY= -2.0598 XXY= 4.4054 XXZ= 0.0000 XZZ= -1.4418 YZZ= -0.2947 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6209 YYYY= -59.9117 ZZZZ= -32.3951 XXXY= 3.9205 XXXZ= 0.0000 YYYX= 8.4152 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.5834 XXZZ= -31.8706 YYZZ= -14.1413 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1513 N-N= 8.161165390870D+01 E-N=-5.251322449831D+02 KE= 1.536195826909D+02 Symmetry A' KE= 1.450090872637D+02 Symmetry A" KE= 8.610495427213D+00 B after Tr= 0.009932 0.000000 0.004014 Rot= 0.999993 -0.000000 0.003693 -0.000000 Ang= 0.42 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,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51972651 B2=1.42446115 B3=0.96908351 B4=1.10271015 B5=1.10271015 B6=1.09497542 B7=1.09497542 B8=1.09581582 A1=107.83791283 A2=107.91364444 A3=109.88008182 A4=109.88008182 A5=110.38346581 A6=110.38346581 A7=110.63427906 D1=180. D2=121.15253633 D3=-121.15253633 D4=-59.77115244 D5=59.77115244 D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H6O1\KDEGLOPPER\14-Aug-202 3\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6O-Ethanol\\0,1\ C,-0.0006130096,0.,0.0114198998\C,-0.0073247104,0.,1.5311315889\O,1.34 67178766,0.,1.9734643195\H,1.343718921,0.,2.9425431907\H,-0.5454323245 ,0.8874537471,1.9037382394\H,-0.5454323245,-0.8874537471,1.9037382394\ H,0.5178179804,0.8868409579,-0.3676758458\H,0.5178179804,-0.8868409579 ,-0.3676758458\H,-1.0244155376,0.,-0.3792726814\\Version=ES64L-G16RevC .01\State=1-A'\HF=-155.0337992\RMSD=5.912e-09\RMSF=8.907e-05\Dipole=-0 .4711252,0.,0.3942378\Quadrupole=-1.5813674,-0.7003223,2.2816897,0.,0. 5075359,0.\PG=CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 18:59:07 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/61833/Gau-463963.chk" ------------- C2H6O-Ethanol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0006130096,0.,0.0114198998 C,0,-0.0073247104,0.,1.5311315889 O,0,1.3467178766,0.,1.9734643195 H,0,1.343718921,0.,2.9425431907 H,0,-0.5454323245,0.8874537471,1.9037382394 H,0,-0.5454323245,-0.8874537471,1.9037382394 H,0,0.5178179804,0.8868409579,-0.3676758458 H,0,0.5178179804,-0.8868409579,-0.3676758458 H,0,-1.0244155376,0.,-0.3792726814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4245 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1027 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1027 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9691 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.3835 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.3835 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.6343 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.176 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.5972 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.5972 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.8379 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.8801 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8801 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.0348 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.0348 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.1806 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.9136 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -59.7712 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 61.3814 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 179.0763 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 59.7712 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -179.0763 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) -61.3814 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -58.8475 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) 58.8475 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.5704 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.5704 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 -0.000613 -0.000000 0.011420 2 6 0 -0.007325 0.000000 1.531132 3 8 0 1.346718 -0.000000 1.973464 4 1 0 1.343719 -0.000000 2.942543 5 1 0 -0.545432 0.887454 1.903738 6 1 0 -0.545432 -0.887454 1.903738 7 1 0 0.517818 0.886841 -0.367676 8 1 0 0.517818 -0.886841 -0.367676 9 1 0 -1.024416 0.000000 -0.379273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519727 0.000000 3 O 2.380109 1.424461 0.000000 4 H 3.224703 1.953817 0.969084 0.000000 5 H 2.159924 1.102710 2.091093 2.331434 0.000000 6 H 2.159924 1.102710 2.091093 2.331434 1.774907 7 H 1.094975 2.160493 2.637138 3.525074 2.507952 8 H 1.094975 2.160493 2.637138 3.525074 3.072124 9 H 1.095816 2.164282 3.340306 4.079525 2.495824 6 7 8 9 6 H 0.000000 7 H 3.072124 0.000000 8 H 2.507952 1.773682 0.000000 9 H 2.495824 1.779074 1.779074 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172812 -0.411269 -0.000000 2 6 0 0.000000 0.555209 0.000000 3 8 0 -1.199086 -0.213740 0.000000 4 1 0 -1.947767 0.401565 0.000000 5 1 0 0.051781 1.207677 0.887454 6 1 0 0.051781 1.207677 -0.887454 7 1 0 1.138503 -1.052601 0.886841 8 1 0 1.138503 -1.052601 -0.886841 9 1 0 2.123011 0.134565 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9818243 9.3510505 8.1320527 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6116539087 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 5.99D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61833/Gau-463963.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. 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) = -155.033799160 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=2258216. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.38D-15 4.17D-09 XBig12= 1.49D+01 1.61D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.38D-15 4.17D-09 XBig12= 5.66D-01 2.26D-01. 24 vectors produced by pass 2 Test12= 2.38D-15 4.17D-09 XBig12= 4.76D-03 1.36D-02. 24 vectors produced by pass 3 Test12= 2.38D-15 4.17D-09 XBig12= 5.45D-06 5.47D-04. 24 vectors produced by pass 4 Test12= 2.38D-15 4.17D-09 XBig12= 4.88D-09 2.00D-05. 9 vectors produced by pass 5 Test12= 2.38D-15 4.17D-09 XBig12= 2.27D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 2.38D-15 4.17D-09 XBig12= 1.38D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 131 with 24 vectors. Isotropic polarizability for W= 0.000000 26.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13709 -10.22826 -10.17170 -1.00887 -0.74322 Alpha occ. eigenvalues -- -0.60562 -0.51041 -0.45899 -0.39458 -0.37884 Alpha occ. eigenvalues -- -0.36060 -0.32521 -0.26153 Alpha virt. eigenvalues -- 0.07659 0.11920 0.15743 0.16220 0.17560 Alpha virt. eigenvalues -- 0.19930 0.21414 0.24007 0.52869 0.55882 Alpha virt. eigenvalues -- 0.56221 0.58415 0.66999 0.68388 0.80847 Alpha virt. eigenvalues -- 0.85089 0.87436 0.89565 0.90855 0.93579 Alpha virt. eigenvalues -- 0.99229 1.02276 1.02602 1.16348 1.37580 Alpha virt. eigenvalues -- 1.44688 1.48448 1.65520 1.74610 1.78939 Alpha virt. eigenvalues -- 1.92578 1.94699 2.03741 2.16775 2.22142 Alpha virt. eigenvalues -- 2.32837 2.38194 2.40821 2.49395 2.61492 Alpha virt. eigenvalues -- 2.83967 3.71824 4.17283 4.39861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081914 0.385253 -0.056853 0.007162 -0.042293 -0.042293 2 C 0.385253 4.764491 0.256402 -0.022465 0.366232 0.366232 3 O -0.056853 0.256402 8.253985 0.231086 -0.039898 -0.039898 4 H 0.007162 -0.022465 0.231086 0.403344 -0.004031 -0.004031 5 H -0.042293 0.366232 -0.039898 -0.004031 0.664349 -0.060886 6 H -0.042293 0.366232 -0.039898 -0.004031 -0.060886 0.664349 7 H 0.374222 -0.031286 0.002601 -0.000098 -0.007436 0.006080 8 H 0.374222 -0.031286 0.002601 -0.000098 0.006080 -0.007436 9 H 0.360320 -0.027848 0.003052 -0.000320 0.000034 0.000034 7 8 9 1 C 0.374222 0.374222 0.360320 2 C -0.031286 -0.031286 -0.027848 3 O 0.002601 0.002601 0.003052 4 H -0.000098 -0.000098 -0.000320 5 H -0.007436 0.006080 0.000034 6 H 0.006080 -0.007436 0.000034 7 H 0.557635 -0.031661 -0.027877 8 H -0.031661 0.557635 -0.027877 9 H -0.027877 -0.027877 0.580810 Mulliken charges: 1 1 C -0.441656 2 C -0.025725 3 O -0.613080 4 H 0.389451 5 H 0.117849 6 H 0.117849 7 H 0.157820 8 H 0.157820 9 H 0.139671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013655 2 C 0.209973 3 O -0.223628 APT charges: 1 1 C 0.048004 2 C 0.578206 3 O -0.589498 4 H 0.230235 5 H -0.109526 6 H -0.109526 7 H -0.014467 8 H -0.014467 9 H -0.018960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000110 2 C 0.359153 3 O -0.359263 Electronic spatial extent (au): = 193.5914 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5613 Z= -0.0000 Tot= 1.5614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3406 YY= -19.7164 ZZ= -19.9414 XY= -2.4092 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6589 YY= -0.7169 ZZ= -0.9420 XY= -2.4092 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2049 YYY= -0.3099 ZZZ= -0.0000 XYY= -2.0598 XXY= 4.4054 XXZ= -0.0000 XZZ= -1.4418 YZZ= -0.2947 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6209 YYYY= -59.9117 ZZZZ= -32.3951 XXXY= 3.9205 XXXZ= 0.0000 YYYX= 8.4152 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5834 XXZZ= -31.8706 YYZZ= -14.1413 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.1513 N-N= 8.161165390870D+01 E-N=-5.251322442145D+02 KE= 1.536195824223D+02 Symmetry A' KE= 1.450090870702D+02 Symmetry A" KE= 8.610495352068D+00 Exact polarizability: 29.453 -0.953 25.939 0.000 0.000 23.787 Approx polarizability: 35.436 0.515 33.754 -0.000 0.000 31.004 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 --- -13.1281 -3.9498 -0.0004 -0.0003 0.0007 4.5280 Low frequencies --- 251.4661 301.8266 417.2568 Diagonal vibrational polarizability: 4.6006488 1.3917002 43.5035675 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 -- 251.4645 301.8261 417.2567 Red. masses -- 1.1516 1.0695 2.6412 Frc consts -- 0.0429 0.0574 0.2709 IR Inten -- 32.5290 98.8075 11.2877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.20 -0.02 0.00 2 6 -0.00 -0.00 -0.05 0.00 0.00 -0.06 0.01 0.19 -0.00 3 8 -0.00 0.00 0.09 -0.00 -0.00 -0.03 0.21 -0.09 0.00 4 1 -0.00 0.00 -0.41 -0.00 -0.00 0.90 -0.01 -0.36 -0.00 5 1 0.04 0.07 -0.11 -0.01 0.03 -0.09 -0.05 0.18 0.01 6 1 -0.04 -0.07 -0.11 0.01 -0.03 -0.09 -0.05 0.18 -0.01 7 1 -0.33 -0.30 -0.24 -0.19 -0.10 -0.05 -0.50 -0.02 -0.01 8 1 0.33 0.30 -0.24 0.19 0.10 -0.05 -0.50 -0.02 0.01 9 1 -0.00 0.00 0.53 0.00 -0.00 0.28 0.02 -0.42 0.00 4 5 6 A" A' A' Frequencies -- 829.8169 912.0803 1042.8794 Red. masses -- 1.0798 2.2029 2.1610 Frc consts -- 0.4381 1.0797 1.3847 IR Inten -- 0.0151 9.8473 55.8699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 0.21 -0.03 0.00 -0.07 0.19 0.00 2 6 -0.00 -0.00 0.06 0.01 0.16 0.00 0.19 -0.12 -0.00 3 8 0.00 0.00 -0.02 -0.15 -0.07 -0.00 -0.08 -0.08 0.00 4 1 0.00 0.00 0.03 -0.15 -0.06 -0.00 0.37 0.48 -0.00 5 1 -0.21 0.39 -0.22 -0.18 0.15 0.00 0.09 -0.13 0.00 6 1 0.21 -0.39 -0.22 -0.18 0.15 -0.00 0.09 -0.13 -0.00 7 1 0.30 -0.33 -0.19 -0.18 -0.08 -0.05 -0.43 0.17 -0.03 8 1 -0.30 0.33 -0.19 -0.18 -0.08 0.05 -0.43 0.17 0.03 9 1 -0.00 0.00 -0.18 0.55 -0.62 -0.00 0.13 -0.18 -0.00 7 8 9 A' A" A' Frequencies -- 1125.2144 1195.0022 1291.8762 Red. masses -- 2.2491 1.4983 1.2493 Frc consts -- 1.6778 1.2606 1.2284 IR Inten -- 23.6096 4.8649 86.9236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.00 0.00 0.00 -0.10 -0.04 -0.08 -0.00 2 6 0.21 0.15 0.00 -0.00 -0.00 0.17 0.02 0.09 0.00 3 8 -0.13 -0.10 -0.00 0.00 0.00 -0.06 -0.00 -0.07 0.00 4 1 -0.31 -0.30 0.00 -0.00 -0.00 0.01 0.52 0.59 0.00 5 1 0.43 0.09 0.02 0.33 0.45 -0.17 -0.31 0.14 -0.01 6 1 0.43 0.09 -0.02 -0.33 -0.45 -0.17 -0.31 0.14 0.01 7 1 0.23 0.04 0.06 -0.20 0.27 0.09 0.22 -0.02 0.05 8 1 0.23 0.04 -0.06 0.20 -0.27 0.09 0.22 -0.02 -0.05 9 1 -0.30 0.35 0.00 0.00 -0.00 0.21 -0.14 0.12 0.00 10 11 12 A" A' A' Frequencies -- 1310.5609 1427.8174 1481.9939 Red. masses -- 1.1208 1.2320 1.4585 Frc consts -- 1.1342 1.4798 1.8874 IR Inten -- 0.0766 0.4231 16.2672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.09 0.10 -0.09 0.00 0.08 -0.03 -0.00 2 6 0.00 0.00 -0.03 0.05 -0.01 -0.00 -0.16 0.07 0.00 3 8 0.00 -0.00 -0.03 -0.00 0.02 0.00 0.00 -0.05 -0.00 4 1 0.00 0.00 -0.01 -0.09 -0.10 -0.00 0.29 0.32 0.00 5 1 0.64 -0.06 -0.01 -0.24 0.04 -0.02 0.55 -0.04 0.05 6 1 -0.64 0.06 -0.01 -0.24 0.04 0.02 0.55 -0.04 -0.05 7 1 0.16 -0.21 -0.06 -0.43 0.20 0.17 -0.23 -0.01 0.00 8 1 -0.16 0.21 -0.06 -0.43 0.20 -0.17 -0.23 -0.01 -0.00 9 1 -0.00 0.00 -0.12 -0.27 0.52 -0.00 -0.07 0.22 0.00 13 14 15 A" A' A' Frequencies -- 1513.9157 1531.7877 1561.3249 Red. masses -- 1.0410 1.0456 1.0906 Frc consts -- 1.4057 1.4455 1.5663 IR Inten -- 4.4182 3.0810 2.6943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 -0.04 -0.00 -0.01 -0.01 -0.00 2 6 0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.02 -0.08 -0.00 3 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 4 1 -0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 5 1 0.01 -0.04 0.00 0.04 -0.21 0.15 0.14 0.50 -0.40 6 1 -0.01 0.04 0.00 0.04 -0.21 -0.15 0.14 0.50 0.40 7 1 0.48 0.09 0.05 0.12 0.48 0.37 0.03 0.18 0.14 8 1 -0.48 -0.09 0.05 0.12 0.48 -0.37 0.03 0.18 -0.14 9 1 -0.00 0.00 0.71 0.13 -0.28 0.00 0.06 -0.12 0.00 16 17 18 A' A" A' Frequencies -- 2981.5854 3004.8175 3057.3366 Red. masses -- 1.0551 1.1083 1.0351 Frc consts -- 5.5265 5.8960 5.7005 IR Inten -- 73.4957 77.9095 15.7327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 0.03 0.00 2 6 -0.00 -0.07 -0.00 0.00 0.00 -0.10 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 0.03 0.39 0.58 0.02 0.41 0.56 -0.00 0.01 0.01 6 1 0.03 0.39 -0.58 -0.02 -0.41 0.56 -0.00 0.01 -0.01 7 1 0.00 -0.00 0.01 0.01 0.04 -0.06 -0.03 -0.32 0.45 8 1 0.00 -0.00 -0.01 -0.01 -0.04 -0.06 -0.03 -0.32 -0.45 9 1 -0.04 -0.03 0.00 -0.00 -0.00 0.00 0.53 0.31 0.00 19 20 21 A' A" A' Frequencies -- 3127.8905 3133.4673 3750.6252 Red. masses -- 1.1024 1.1037 1.0663 Frc consts -- 6.3545 6.3846 8.8379 IR Inten -- 31.5498 34.3080 9.7374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.04 0.00 4 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.78 -0.62 -0.00 5 1 0.00 0.02 0.03 -0.00 0.04 0.06 0.00 0.00 -0.00 6 1 0.00 0.02 -0.03 0.00 -0.04 0.06 0.00 0.00 0.00 7 1 0.01 0.24 -0.36 -0.03 -0.42 0.56 0.00 -0.00 0.00 8 1 0.01 0.24 0.36 0.03 0.42 0.56 0.00 -0.00 -0.00 9 1 0.68 0.39 0.00 0.00 0.00 -0.02 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 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.590826 192.998766 221.929355 X 0.993362 0.115027 0.000000 Y -0.115027 0.993362 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.67886 0.44878 0.39028 Rotational constants (GHZ): 34.98182 9.35105 8.13205 Zero-point vibrational energy 210845.1 (Joules/Mol) 50.39318 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 361.80 434.26 600.34 1193.92 1312.28 (Kelvin) 1500.47 1618.93 1719.34 1858.72 1885.60 2054.31 2132.26 2178.19 2203.90 2246.40 4289.84 4323.26 4398.83 4500.34 4508.36 5396.31 Zero-point correction= 0.080307 (Hartree/Particle) Thermal correction to Energy= 0.084574 Thermal correction to Enthalpy= 0.085518 Thermal correction to Gibbs Free Energy= 0.054939 Sum of electronic and zero-point Energies= -154.953493 Sum of electronic and thermal Energies= -154.949225 Sum of electronic and thermal Enthalpies= -154.948281 Sum of electronic and thermal Free Energies= -154.978861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.071 13.382 64.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.318 Vibrational 51.294 7.420 4.636 Vibration 1 0.663 1.760 1.720 Vibration 2 0.694 1.670 1.407 Vibration 3 0.780 1.433 0.901 Q Log10(Q) Ln(Q) Total Bot 0.537060D-25 -25.269977 -58.186273 Total V=0 0.466101D+12 11.668480 26.867667 Vib (Bot) 0.259910D-36 -36.585177 -84.240483 Vib (Bot) 1 0.775599D+00 -0.110363 -0.254119 Vib (Bot) 2 0.629437D+00 -0.201047 -0.462929 Vib (Bot) 3 0.421699D+00 -0.374998 -0.863465 Vib (V=0) 0.225569D+01 0.353280 0.813457 Vib (V=0) 1 0.142280D+01 0.153143 0.352625 Vib (V=0) 2 0.130386D+01 0.115231 0.265329 Vib (V=0) 3 0.115409D+01 0.062239 0.143309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.168274D+05 4.226016 9.730763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004456 -0.000000000 -0.000090539 2 6 -0.000341689 0.000000000 0.000049599 3 8 0.000266955 -0.000000000 0.000020316 4 1 -0.000043703 -0.000000000 -0.000056302 5 1 0.000028068 -0.000008825 -0.000013889 6 1 0.000028068 0.000008825 -0.000013889 7 1 0.000001869 -0.000005490 0.000029808 8 1 0.000001869 0.000005490 0.000029808 9 1 0.000063018 0.000000000 0.000045087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341689 RMS 0.000089059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200465 RMS 0.000051896 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00240 0.00337 0.04588 0.04657 0.05236 Eigenvalues --- 0.06463 0.10419 0.12206 0.12831 0.13746 Eigenvalues --- 0.16700 0.16938 0.24580 0.30737 0.31320 Eigenvalues --- 0.31658 0.34075 0.34095 0.34867 0.38778 Eigenvalues --- 0.50699 Angle between quadratic step and forces= 40.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044519 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.29D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87187 -0.00001 0.00000 0.00002 0.00002 2.87189 R2 2.06920 -0.00001 0.00000 -0.00006 -0.00006 2.06915 R3 2.06920 -0.00001 0.00000 -0.00006 -0.00006 2.06915 R4 2.07079 -0.00008 0.00000 -0.00022 -0.00022 2.07057 R5 2.69184 0.00020 0.00000 0.00085 0.00085 2.69269 R6 2.08382 -0.00003 0.00000 -0.00016 -0.00016 2.08366 R7 2.08382 -0.00003 0.00000 -0.00016 -0.00016 2.08366 R8 1.83130 -0.00006 0.00000 -0.00007 -0.00007 1.83123 A1 1.92655 -0.00003 0.00000 -0.00035 -0.00035 1.92620 A2 1.92655 -0.00003 0.00000 -0.00035 -0.00035 1.92620 A3 1.93093 -0.00001 0.00000 0.00012 0.00012 1.93106 A4 1.88803 0.00003 0.00000 0.00013 0.00013 1.88816 A5 1.89538 0.00003 0.00000 0.00023 0.00023 1.89561 A6 1.89538 0.00003 0.00000 0.00023 0.00023 1.89561 A7 1.88213 -0.00014 0.00000 -0.00080 -0.00080 1.88133 A8 1.91777 0.00003 0.00000 0.00030 0.00030 1.91807 A9 1.91777 0.00003 0.00000 0.00030 0.00030 1.91807 A10 1.93792 0.00004 0.00000 -0.00014 -0.00014 1.93779 A11 1.93792 0.00004 0.00000 -0.00014 -0.00014 1.93779 A12 1.87065 0.00000 0.00000 0.00048 0.00048 1.87114 A13 1.88345 -0.00008 0.00000 -0.00054 -0.00054 1.88291 D1 -1.04320 0.00000 0.00000 0.00014 0.00014 -1.04306 D2 1.07131 -0.00002 0.00000 -0.00034 -0.00034 1.07097 D3 3.12547 0.00002 0.00000 0.00062 0.00062 3.12609 D4 1.04320 -0.00000 0.00000 -0.00014 -0.00014 1.04306 D5 -3.12547 -0.00002 0.00000 -0.00062 -0.00062 -3.12609 D6 -1.07131 0.00002 0.00000 0.00034 0.00034 -1.07097 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02708 -0.00002 0.00000 -0.00048 -0.00048 -1.02756 D9 1.02708 0.00002 0.00000 0.00048 0.00048 1.02756 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03970 0.00003 0.00000 0.00022 0.00022 1.03991 D12 -1.03970 -0.00003 0.00000 -0.00022 -0.00022 -1.03991 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.330217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,7) 1.095 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0958 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4245 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1027 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9691 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 110.3835 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.3835 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.6343 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.176 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5972 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.5972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.8379 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 109.8801 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8801 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0348 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.0348 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.1806 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9136 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) -59.7712 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 61.3814 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 179.0763 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 59.7712 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -179.0763 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) -61.3814 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -58.8475 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) 58.8475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5704 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5704 -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 0.614315D+00 0.156143D+01 0.520838D+01 x -0.471125D+00 -0.119748D+01 -0.399437D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.394238D+00 0.100205D+01 0.334249D+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 0.263930D+02 0.391104D+01 0.435161D+01 aniso 0.522147D+01 0.773742D+00 0.860904D+00 xx 0.264108D+02 0.391368D+01 0.435455D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237871D+02 0.352489D+01 0.392197D+01 zx 0.153088D+01 0.226853D+00 0.252408D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.289810D+02 0.429454D+01 0.477832D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01580691 -0.00000000 0.01473773 6 2.21011487 -0.00000000 1.86747408 8 4.49326361 -0.00000000 0.44155604 1 5.89406761 -0.00000000 1.62113933 1 2.09753378 1.67704453 3.09920200 1 2.09753378 -1.67704453 3.09920200 1 0.09512111 1.67588653 -1.19634333 1 0.09512111 -1.67588653 -1.19634333 1 -1.79200808 0.00000000 1.02468009 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.614315D+00 0.156143D+01 0.520838D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.614315D+00 0.156143D+01 0.520838D+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 0.263930D+02 0.391104D+01 0.435161D+01 aniso 0.522147D+01 0.773742D+00 0.860904D+00 xx 0.294294D+02 0.436098D+01 0.485225D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237871D+02 0.352489D+01 0.392197D+01 zx 0.995063D+00 0.147453D+00 0.164064D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.259624D+02 0.384724D+01 0.428063D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H6O1\KDEGLOPPER\14-Aug-202 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H6O-Ethanol\\0,1\C,-0.0006130096,0.,0.0114198998\C,-0.007324710 4,0.,1.5311315889\O,1.3467178766,0.,1.9734643195\H,1.343718921,0.,2.94 25431907\H,-0.5454323245,0.8874537471,1.9037382394\H,-0.5454323245,-0. 8874537471,1.9037382394\H,0.5178179804,0.8868409579,-0.3676758458\H,0. 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Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 18:59:28 2023.