Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485829/Gau-15368.inp" -scrdir="/scratch/webmo-13362/485829/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15369. 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 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- ethanol C2H6O ------------- 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 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 -60. D6 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.540000 3 8 0 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127933 2.432612 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 1.779963 7 H 1.090000 2.163046 3.426188 4.229452 2.488748 8 H 1.090000 2.163046 2.716389 3.678079 2.488748 9 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 2.488748 1.779963 1.779963 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 1.237151 -0.356922 -0.000000 2 6 0 0.000000 0.560171 0.000000 3 8 0 -1.243857 -0.278173 0.000000 4 1 0 -2.087369 0.347117 0.000000 5 1 0 0.014112 1.189324 0.889981 6 1 0 0.014112 1.189324 -0.889981 7 1 0 2.141020 0.252275 -0.000000 8 1 0 1.223039 -0.986075 0.889981 9 1 0 1.223039 -0.986075 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6915182 8.6642372 7.5984282 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 79.4850689603 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= 6.47D-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) = -155.024922062 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0106 ********************************************************************** 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 -- -19.13934 -10.23069 -10.17556 -0.96923 -0.74229 Alpha occ. eigenvalues -- -0.60617 -0.48516 -0.45825 -0.38987 -0.37686 Alpha occ. eigenvalues -- -0.36385 -0.31890 -0.25822 Alpha virt. eigenvalues -- 0.05858 0.11349 0.16060 0.16093 0.16773 Alpha virt. eigenvalues -- 0.18683 0.19630 0.22837 0.52501 0.55331 Alpha virt. eigenvalues -- 0.55468 0.57536 0.65739 0.67685 0.77977 Alpha virt. eigenvalues -- 0.86280 0.86345 0.90096 0.91116 0.93801 Alpha virt. eigenvalues -- 0.98043 1.02145 1.02360 1.16896 1.35756 Alpha virt. eigenvalues -- 1.44853 1.47664 1.64722 1.76619 1.77597 Alpha virt. eigenvalues -- 1.92594 1.94165 1.98114 2.16016 2.18922 Alpha virt. eigenvalues -- 2.30290 2.31182 2.35461 2.43088 2.58650 Alpha virt. eigenvalues -- 2.80081 3.66875 4.17037 4.39718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077764 0.377677 -0.042950 0.005135 -0.042454 -0.042454 2 C 0.377677 4.789790 0.233125 -0.015926 0.366657 0.366657 3 O -0.042950 0.233125 8.284712 0.213274 -0.035105 -0.035105 4 H 0.005135 -0.015926 0.213274 0.434397 -0.003405 -0.003405 5 H -0.042454 0.366657 -0.035105 -0.003405 0.640359 -0.054665 6 H -0.042454 0.366657 -0.035105 -0.003405 -0.054665 0.640359 7 H 0.363567 -0.027787 0.002389 -0.000222 -0.000190 -0.000190 8 H 0.374643 -0.030955 0.002334 -0.000101 -0.006937 0.005873 9 H 0.374643 -0.030955 0.002334 -0.000101 0.005873 -0.006937 7 8 9 1 C 0.363567 0.374643 0.374643 2 C -0.027787 -0.030955 -0.030955 3 O 0.002389 0.002334 0.002334 4 H -0.000222 -0.000101 -0.000101 5 H -0.000190 -0.006937 0.005873 6 H -0.000190 0.005873 -0.006937 7 H 0.572574 -0.027723 -0.027723 8 H -0.027723 0.551006 -0.029877 9 H -0.027723 -0.029877 0.551006 Mulliken charges: 1 1 C -0.445569 2 C -0.028285 3 O -0.625008 4 H 0.370355 5 H 0.129865 6 H 0.129865 7 H 0.145304 8 H 0.161737 9 H 0.161737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023209 2 C 0.231445 3 O -0.254654 Electronic spatial extent (au): = 202.4783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 1.6818 Z= -0.0000 Tot= 1.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0121 YY= -19.8533 ZZ= -19.8780 XY= -2.4011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9024 YY= -0.9388 ZZ= -0.9635 XY= -2.4011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2967 YYY= -0.3494 ZZZ= -0.0000 XYY= -1.5749 XXY= 4.5121 XXZ= -0.0000 XZZ= -1.1226 YZZ= -0.2066 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8711 YYYY= -57.8561 ZZZZ= -31.9491 XXXY= 1.4318 XXXZ= -0.0000 YYYX= 6.0806 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -36.7966 XXZZ= -34.1839 YYZZ= -13.6384 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1874 N-N= 7.948506896028D+01 E-N=-5.208147519367D+02 KE= 1.533994587861D+02 Symmetry A' KE= 1.447557224051D+02 Symmetry A" KE= 8.643736380964D+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 0.008133999 0.000000000 0.019063142 2 6 0.030981135 0.000000000 0.004645392 3 8 -0.025559481 0.000000000 0.035926802 4 1 -0.007152713 -0.000000000 -0.058782575 5 1 -0.002947354 0.003220015 0.003407649 6 1 -0.002947354 -0.003220015 0.003407649 7 1 -0.002941604 0.000000000 -0.001424011 8 1 0.001216685 0.001406519 -0.003122025 9 1 0.001216685 -0.001406519 -0.003122025 ------------------------------------------------------------------- Cartesian Forces: Max 0.058782575 RMS 0.016055433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058782413 RMS 0.013025772 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 --- 0.00237 0.00369 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-1.56417833D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06360196 RMS(Int)= 0.00108499 Iteration 2 RMS(Cart)= 0.00093872 RMS(Int)= 0.00013627 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00013626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013626 ClnCor: largest displacement from symmetrization is 9.04D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01139 0.00000 -0.03788 -0.03788 2.87230 R2 2.05980 0.00325 0.00000 0.00893 0.00893 2.06873 R3 2.05980 0.00276 0.00000 0.00759 0.00759 2.06740 R4 2.05980 0.00276 0.00000 0.00759 0.00759 2.06740 R5 2.83459 -0.03846 0.00000 -0.11331 -0.11331 2.72128 R6 2.05980 0.00515 0.00000 0.01417 0.01417 2.07397 R7 2.05980 0.00515 0.00000 0.01417 0.01417 2.07397 R8 1.98421 -0.05878 0.00000 -0.14185 -0.14185 1.84237 A1 1.91063 -0.00053 0.00000 -0.00376 -0.00375 1.90689 A2 1.91063 0.00286 0.00000 0.01663 0.01655 1.92718 A3 1.91063 0.00286 0.00000 0.01663 0.01655 1.92718 A4 1.91063 -0.00128 0.00000 -0.00801 -0.00799 1.90264 A5 1.91063 -0.00128 0.00000 -0.00801 -0.00799 1.90264 A6 1.91063 -0.00263 0.00000 -0.01348 -0.01366 1.89697 A7 1.91063 -0.01247 0.00000 -0.05424 -0.05406 1.85657 A8 1.91063 0.00430 0.00000 0.02189 0.02172 1.93235 A9 1.91063 0.00430 0.00000 0.02189 0.02172 1.93235 A10 1.91063 0.00329 0.00000 0.00888 0.00909 1.91973 A11 1.91063 0.00329 0.00000 0.00888 0.00909 1.91973 A12 1.91063 -0.00272 0.00000 -0.00731 -0.00773 1.90291 A13 1.91063 -0.01419 0.00000 -0.08081 -0.08081 1.82983 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00097 0.00000 -0.00893 -0.00911 -1.05630 D3 1.04720 0.00097 0.00000 0.00893 0.00911 1.05630 D4 -1.04720 -0.00014 0.00000 -0.00193 -0.00198 -1.04918 D5 1.04720 -0.00111 0.00000 -0.01086 -0.01109 1.03611 D6 3.14159 0.00083 0.00000 0.00700 0.00713 -3.13447 D7 1.04720 0.00014 0.00000 0.00193 0.00198 1.04918 D8 3.14159 -0.00083 0.00000 -0.00700 -0.00713 3.13447 D9 -1.04720 0.00111 0.00000 0.01086 0.01109 -1.03611 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04720 0.00035 0.00000 0.00096 0.00090 1.04810 D12 -1.04720 -0.00035 0.00000 -0.00096 -0.00090 -1.04810 Item Value Threshold Converged? Maximum Force 0.058782 0.000450 NO RMS Force 0.013026 0.000300 NO Maximum Displacement 0.254813 0.001800 NO RMS Displacement 0.063126 0.001200 NO Predicted change in Energy=-8.190950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023439 0.000000 0.036166 2 6 0 0.002386 0.000000 1.555976 3 8 0 1.378264 -0.000000 1.981024 4 1 0 1.338695 -0.000000 2.955159 5 1 0 -0.508097 0.893649 1.937159 6 1 0 -0.508097 -0.893649 1.937159 7 1 0 -1.004937 0.000000 -0.339153 8 1 0 0.539556 0.888928 -0.338411 9 1 0 0.539556 -0.888928 -0.338411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519956 0.000000 3 O 2.370237 1.440037 0.000000 4 H 3.201627 1.934796 0.974938 0.000000 5 H 2.166775 1.097498 2.087796 2.290322 0.000000 6 H 2.166775 1.097498 2.087796 2.290322 1.787299 7 H 1.094725 2.146209 3.326090 4.042908 2.495407 8 H 1.094019 2.160427 2.621718 3.503772 2.505158 9 H 1.094019 2.160427 2.621718 3.503772 3.074634 6 7 8 9 6 H 0.000000 7 H 2.495407 0.000000 8 H 3.074634 1.782036 0.000000 9 H 2.505158 1.782036 1.777855 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 1.172175 -0.399727 0.000000 2 6 0 0.000000 0.567884 0.000000 3 8 0 -1.192619 -0.239190 0.000000 4 1 0 -1.927615 0.401345 0.000000 5 1 0 0.022194 1.204594 0.893649 6 1 0 0.022194 1.204594 -0.893649 7 1 0 2.108521 0.167441 0.000000 8 1 0 1.141303 -1.036698 0.888928 9 1 0 1.141303 -1.036698 -0.888928 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1928390 9.4379431 8.1614233 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 81.5349791214 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= 5.94D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/485829/Gau-15369.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999854 0.000000 0.000000 0.017078 Ang= 1.96 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) = -155.033168748 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.005607207 0.000000000 0.002726631 2 6 0.016180535 0.000000000 -0.004608555 3 8 -0.009288326 -0.000000000 0.008755852 4 1 0.005223324 -0.000000000 -0.004179985 5 1 -0.003290518 0.000595567 0.000262402 6 1 -0.003290518 -0.000595567 0.000262402 7 1 -0.000110423 -0.000000000 -0.003049016 8 1 0.000091567 0.000067680 -0.000084866 9 1 0.000091567 -0.000067680 -0.000084866 ------------------------------------------------------------------- Cartesian Forces: Max 0.016180535 RMS 0.004560167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009301834 RMS 0.002443952 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= -8.25D-03 DEPred=-8.19D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D-01 6.5046D-01 Trust test= 1.01D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05297 0.05560 0.05673 Eigenvalues --- 0.05708 0.10726 0.13359 0.15807 0.16000 Eigenvalues --- 0.16000 0.17215 0.22956 0.28704 0.31933 Eigenvalues --- 0.34545 0.34813 0.34813 0.34813 0.34837 Eigenvalues --- 0.38519 RFO step: Lambda=-1.21523488D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01324. Iteration 1 RMS(Cart)= 0.01510658 RMS(Int)= 0.00029936 Iteration 2 RMS(Cart)= 0.00035055 RMS(Int)= 0.00012670 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012670 ClnCor: largest displacement from symmetrization is 3.68D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87230 0.00042 0.00050 -0.00235 -0.00184 2.87046 R2 2.06873 0.00115 -0.00012 0.00413 0.00401 2.07274 R3 2.06740 0.00013 -0.00010 0.00111 0.00101 2.06841 R4 2.06740 0.00013 -0.00010 0.00111 0.00101 2.06841 R5 2.72128 -0.00253 0.00150 -0.01894 -0.01744 2.70383 R6 2.07397 0.00211 -0.00019 0.00735 0.00717 2.08114 R7 2.07397 0.00211 -0.00019 0.00735 0.00717 2.08114 R8 1.84237 -0.00439 0.00188 -0.02482 -0.02294 1.81942 A1 1.90689 0.00430 0.00005 0.02914 0.02914 1.93603 A2 1.92718 -0.00067 -0.00022 -0.00401 -0.00428 1.92290 A3 1.92718 -0.00067 -0.00022 -0.00401 -0.00428 1.92290 A4 1.90264 -0.00151 0.00011 -0.00694 -0.00688 1.89576 A5 1.90264 -0.00151 0.00011 -0.00694 -0.00688 1.89576 A6 1.89697 -0.00001 0.00018 -0.00759 -0.00745 1.88952 A7 1.85657 0.00514 0.00072 0.02480 0.02544 1.88201 A8 1.93235 -0.00190 -0.00029 -0.01149 -0.01210 1.92025 A9 1.93235 -0.00190 -0.00029 -0.01149 -0.01210 1.92025 A10 1.91973 -0.00039 -0.00012 0.01232 0.01224 1.93197 A11 1.91973 -0.00039 -0.00012 0.01232 0.01224 1.93197 A12 1.90291 -0.00046 0.00010 -0.02489 -0.02514 1.87777 A13 1.82983 0.00930 0.00107 0.04863 0.04970 1.87953 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05630 0.00157 0.00012 0.02338 0.02337 -1.03294 D3 1.05630 -0.00157 -0.00012 -0.02338 -0.02337 1.03294 D4 -1.04918 0.00044 0.00003 0.00734 0.00736 -1.04182 D5 1.03611 0.00200 0.00015 0.03072 0.03073 1.06684 D6 -3.13447 -0.00113 -0.00009 -0.01605 -0.01601 3.13271 D7 1.04918 -0.00044 -0.00003 -0.00734 -0.00736 1.04182 D8 3.13447 0.00113 0.00009 0.01605 0.01601 -3.13271 D9 -1.03611 -0.00200 -0.00015 -0.03072 -0.03073 -1.06684 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04810 -0.00053 -0.00001 -0.00762 -0.00781 1.04029 D12 -1.04810 0.00053 0.00001 0.00762 0.00781 -1.04029 Item Value Threshold Converged? Maximum Force 0.009302 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.056027 0.001800 NO RMS Displacement 0.014948 0.001200 NO Predicted change in Energy=-6.140122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016921 0.000000 0.037844 2 6 0 0.012627 0.000000 1.556818 3 8 0 1.373457 -0.000000 1.998803 4 1 0 1.368343 -0.000000 2.961586 5 1 0 -0.518527 0.888631 1.932383 6 1 0 -0.518527 -0.888631 1.932383 7 1 0 -1.006467 0.000000 -0.356808 8 1 0 0.536469 0.886979 -0.338171 9 1 0 0.536469 -0.886979 -0.338171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518980 0.000000 3 O 2.384439 1.430807 0.000000 4 H 3.220964 1.952265 0.962796 0.000000 5 H 2.160011 1.101290 2.091334 2.325770 0.000000 6 H 2.160011 1.101290 2.091334 2.325770 1.777262 7 H 1.096847 2.168068 3.348573 4.080621 2.503627 8 H 1.094554 2.156878 2.636044 3.516695 2.503684 9 H 1.094554 2.156878 2.636044 3.516695 3.069401 6 7 8 9 6 H 0.000000 7 H 2.503627 0.000000 8 H 3.069401 1.779812 0.000000 9 H 2.503684 1.779812 1.773958 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 1.176307 -0.404359 0.000000 2 6 0 0.000000 0.556682 0.000000 3 8 0 -1.201065 -0.220911 0.000000 4 1 0 -1.945144 0.390091 0.000000 5 1 0 0.043381 1.205753 0.888631 6 1 0 0.043381 1.205753 -0.888631 7 1 0 2.127876 0.141158 0.000000 8 1 0 1.140592 -1.044704 0.886979 9 1 0 1.140592 -1.044704 -0.886979 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9430332 9.3271439 8.1131044 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 81.5580340988 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/485829/Gau-15369.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 -0.000000 0.004013 Ang= 0.46 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) = -155.033733810 A.U. after 10 cycles NFock= 10 Conv=0.15D-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 -0.000119051 0.000000000 -0.000061141 2 6 0.003437213 0.000000000 0.001164735 3 8 -0.002768456 0.000000000 -0.007476514 4 1 0.000059372 -0.000000000 0.006126063 5 1 -0.000725109 0.000160283 0.000182726 6 1 -0.000725109 -0.000160283 0.000182726 7 1 0.000627641 -0.000000000 0.000641370 8 1 0.000106749 0.000090857 -0.000379983 9 1 0.000106749 -0.000090857 -0.000379983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476514 RMS 0.002077987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006126006 RMS 0.001237660 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.65D-04 DEPred=-6.14D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0085D-01 Trust test= 9.20D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05092 0.05398 0.05491 Eigenvalues --- 0.05631 0.10720 0.13489 0.15326 0.16000 Eigenvalues --- 0.16088 0.16913 0.23309 0.28648 0.30816 Eigenvalues --- 0.34696 0.34813 0.34813 0.34822 0.35124 Eigenvalues --- 0.48035 RFO step: Lambda=-1.16680776D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06738. Iteration 1 RMS(Cart)= 0.00296085 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87046 0.00018 0.00012 0.00018 0.00030 2.87076 R2 2.07274 -0.00082 -0.00027 -0.00155 -0.00182 2.07092 R3 2.06841 0.00025 -0.00007 0.00083 0.00076 2.06917 R4 2.06841 0.00025 -0.00007 0.00083 0.00076 2.06917 R5 2.70383 -0.00299 0.00118 -0.01117 -0.00999 2.69384 R6 2.08114 0.00054 -0.00048 0.00243 0.00195 2.08309 R7 2.08114 0.00054 -0.00048 0.00243 0.00195 2.08309 R8 1.81942 0.00613 0.00155 0.01030 0.01185 1.83127 A1 1.93603 -0.00072 -0.00196 -0.00071 -0.00267 1.93336 A2 1.92290 0.00049 0.00029 0.00254 0.00283 1.92572 A3 1.92290 0.00049 0.00029 0.00254 0.00283 1.92572 A4 1.89576 0.00005 0.00046 -0.00124 -0.00077 1.89499 A5 1.89576 0.00005 0.00046 -0.00124 -0.00077 1.89499 A6 1.88952 -0.00036 0.00050 -0.00202 -0.00152 1.88800 A7 1.88201 -0.00084 -0.00171 0.00043 -0.00128 1.88073 A8 1.92025 0.00013 0.00082 -0.00168 -0.00085 1.91940 A9 1.92025 0.00013 0.00082 -0.00168 -0.00085 1.91940 A10 1.93197 0.00048 -0.00082 0.00505 0.00423 1.93619 A11 1.93197 0.00048 -0.00082 0.00505 0.00423 1.93619 A12 1.87777 -0.00036 0.00169 -0.00716 -0.00545 1.87232 A13 1.87953 0.00017 -0.00335 0.00728 0.00393 1.88346 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03294 0.00014 -0.00157 0.00542 0.00386 -1.02908 D3 1.03294 -0.00014 0.00157 -0.00542 -0.00386 1.02908 D4 -1.04182 -0.00008 -0.00050 -0.00034 -0.00084 -1.04266 D5 1.06684 0.00006 -0.00207 0.00508 0.00301 1.06986 D6 3.13271 -0.00022 0.00108 -0.00577 -0.00470 3.12802 D7 1.04182 0.00008 0.00050 0.00034 0.00084 1.04266 D8 -3.13271 0.00022 -0.00108 0.00577 0.00470 -3.12802 D9 -1.06684 -0.00006 0.00207 -0.00508 -0.00301 -1.06986 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04029 0.00008 0.00053 -0.00121 -0.00067 1.03961 D12 -1.04029 -0.00008 -0.00053 0.00121 0.00067 -1.03961 Item Value Threshold Converged? Maximum Force 0.006126 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.006821 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-6.138876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018424 0.000000 0.038278 2 6 0 0.014279 0.000000 1.557412 3 8 0 1.370685 -0.000000 1.995893 4 1 0 1.370682 -0.000000 2.964959 5 1 0 -0.520923 0.887685 1.932494 6 1 0 -0.520923 -0.887685 1.932494 7 1 0 -1.005153 0.000000 -0.353199 8 1 0 0.536847 0.886816 -0.340832 9 1 0 0.536847 -0.886816 -0.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519140 0.000000 3 O 2.379257 1.425518 0.000000 4 H 3.223983 1.954742 0.969067 0.000000 5 H 2.160309 1.102321 2.090498 2.330695 0.000000 6 H 2.160309 1.102321 2.090498 2.330695 1.775369 7 H 1.095884 2.165566 3.341083 4.081025 2.499370 8 H 1.094957 2.159364 2.634769 3.522780 2.507367 9 H 1.094957 2.159364 2.634769 3.522780 3.071765 6 7 8 9 6 H 0.000000 7 H 2.499370 0.000000 8 H 3.071765 1.778865 0.000000 9 H 2.507367 1.778865 1.773632 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 1.172982 -0.409310 0.000000 2 6 0 0.000000 0.556040 0.000000 3 8 0 -1.198403 -0.215925 0.000000 4 1 0 -1.948330 0.397835 0.000000 5 1 0 0.048707 1.207772 0.887685 6 1 0 0.048707 1.207772 -0.887685 7 1 0 2.124214 0.134860 0.000000 8 1 0 1.138019 -1.050609 0.886816 9 1 0 1.138019 -1.050609 -0.886816 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9506827 9.3565399 8.1347114 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 81.6122904012 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-13362/485829/Gau-15369.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 0.001841 Ang= 0.21 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) = -155.033797881 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000017104 -0.000000000 -0.000412560 2 6 0.000519717 -0.000000000 0.000518590 3 8 -0.000032303 -0.000000000 -0.000168392 4 1 -0.000089309 -0.000000000 -0.000039173 5 1 -0.000236437 0.000062603 -0.000043538 6 1 -0.000236437 -0.000062603 -0.000043538 7 1 0.000053879 0.000000000 0.000216362 8 1 0.000018997 -0.000011076 -0.000013876 9 1 0.000018997 0.000011076 -0.000013876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519717 RMS 0.000184888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277473 RMS 0.000108213 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.41D-05 DEPred=-6.14D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4156D-02 Trust test= 1.04D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05028 0.05088 0.05497 Eigenvalues --- 0.05608 0.10546 0.13486 0.15550 0.15988 Eigenvalues --- 0.16000 0.17300 0.23409 0.28353 0.31057 Eigenvalues --- 0.34656 0.34804 0.34813 0.34813 0.35219 Eigenvalues --- 0.49500 RFO step: Lambda=-2.61583170D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05156. Iteration 1 RMS(Cart)= 0.00099536 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 8.60D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87076 0.00022 0.00002 0.00080 0.00081 2.87157 R2 2.07092 -0.00013 -0.00009 -0.00030 -0.00039 2.07053 R3 2.06917 0.00000 0.00004 0.00001 0.00005 2.06922 R4 2.06917 0.00000 0.00004 0.00001 0.00005 2.06922 R5 2.69384 -0.00018 -0.00052 -0.00053 -0.00105 2.69279 R6 2.08309 0.00015 0.00010 0.00048 0.00058 2.08367 R7 2.08309 0.00015 0.00010 0.00048 0.00058 2.08367 R8 1.83127 -0.00004 0.00061 -0.00069 -0.00007 1.83120 A1 1.93336 -0.00028 -0.00014 -0.00163 -0.00177 1.93159 A2 1.92572 0.00006 0.00015 0.00037 0.00052 1.92624 A3 1.92572 0.00006 0.00015 0.00037 0.00052 1.92624 A4 1.89499 0.00010 -0.00004 0.00043 0.00039 1.89538 A5 1.89499 0.00010 -0.00004 0.00043 0.00039 1.89538 A6 1.88800 -0.00003 -0.00008 0.00007 -0.00001 1.88798 A7 1.88073 -0.00007 -0.00007 0.00022 0.00015 1.88089 A8 1.91940 -0.00009 -0.00004 -0.00119 -0.00124 1.91816 A9 1.91940 -0.00009 -0.00004 -0.00119 -0.00124 1.91816 A10 1.93619 0.00014 0.00022 0.00164 0.00186 1.93805 A11 1.93619 0.00014 0.00022 0.00164 0.00186 1.93805 A12 1.87232 -0.00003 -0.00028 -0.00115 -0.00144 1.87088 A13 1.88346 -0.00016 0.00020 -0.00069 -0.00049 1.88297 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02908 0.00007 0.00020 0.00143 0.00162 -1.02746 D3 1.02908 -0.00007 -0.00020 -0.00143 -0.00162 1.02746 D4 -1.04266 -0.00002 -0.00004 -0.00028 -0.00032 -1.04298 D5 1.06986 0.00006 0.00016 0.00115 0.00130 1.07116 D6 3.12802 -0.00009 -0.00024 -0.00170 -0.00194 3.12607 D7 1.04266 0.00002 0.00004 0.00028 0.00032 1.04298 D8 -3.12802 0.00009 0.00024 0.00170 0.00194 -3.12607 D9 -1.06986 -0.00006 -0.00016 -0.00115 -0.00130 -1.07116 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03961 0.00007 -0.00003 0.00035 0.00031 1.03993 D12 -1.03961 -0.00007 0.00003 -0.00035 -0.00031 -1.03993 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.003901 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.448275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018962 0.000000 0.038245 2 6 0 0.015130 0.000000 1.557811 3 8 0 1.371031 -0.000000 1.996049 4 1 0 1.370603 -0.000000 2.965076 5 1 0 -0.521822 0.887464 1.931820 6 1 0 -0.521822 -0.887464 1.931820 7 1 0 -1.005192 0.000000 -0.351135 8 1 0 0.536938 0.886832 -0.341510 9 1 0 0.536938 -0.886832 -0.341510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519571 0.000000 3 O 2.379304 1.424963 0.000000 4 H 3.223860 1.953894 0.969027 0.000000 5 H 2.160015 1.102630 2.091557 2.331627 0.000000 6 H 2.160015 1.102630 2.091557 2.331627 1.774928 7 H 1.095677 2.164516 3.340016 4.079418 2.496622 8 H 1.094981 2.160133 2.635596 3.523490 2.507789 9 H 1.094981 2.160133 2.635596 3.523490 3.071991 6 7 8 9 6 H 0.000000 7 H 2.496622 0.000000 8 H 3.071991 1.778968 0.000000 9 H 2.507789 1.778968 1.773664 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 1.172589 -0.410662 0.000000 2 6 0 0.000000 0.555842 0.000000 3 8 0 -1.198635 -0.214739 0.000000 4 1 0 -1.947672 0.400042 0.000000 5 1 0 0.051270 1.208201 0.887464 6 1 0 0.051270 1.208201 -0.887464 7 1 0 2.123086 0.134372 0.000000 8 1 0 1.137795 -1.051991 0.886832 9 1 0 1.137795 -1.051991 -0.886832 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9462531 9.3568504 8.1345139 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 81.6128164514 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= 6.00D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/485829/Gau-15369.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000478 Ang= 0.05 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) = -155.033799312 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000017644 0.000000000 -0.000158560 2 6 0.000007609 0.000000000 0.000026132 3 8 -0.000053958 0.000000000 0.000022947 4 1 -0.000000341 0.000000000 0.000022231 5 1 0.000033422 0.000016682 0.000006728 6 1 0.000033422 -0.000016682 0.000006728 7 1 -0.000030247 -0.000000000 0.000033168 8 1 -0.000003776 -0.000012631 0.000020313 9 1 -0.000003776 0.000012631 0.000020313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158560 RMS 0.000036614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102233 RMS 0.000031449 Search for a local minimum. Step number 5 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 5 DE= -1.43D-06 DEPred=-1.45D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-03 DXNew= 8.4853D-01 1.7871D-02 Trust test= 9.88D-01 RLast= 5.96D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.05085 0.05258 0.05507 Eigenvalues --- 0.05614 0.10887 0.13487 0.14919 0.15584 Eigenvalues --- 0.16000 0.16963 0.23986 0.27097 0.32141 Eigenvalues --- 0.34756 0.34813 0.34813 0.35000 0.35506 Eigenvalues --- 0.48926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.56404571D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99049 0.00951 Iteration 1 RMS(Cart)= 0.00032640 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.70D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87157 0.00008 -0.00001 0.00034 0.00033 2.87191 R2 2.07053 0.00002 0.00000 0.00002 0.00003 2.07055 R3 2.06922 -0.00002 -0.00000 -0.00005 -0.00005 2.06916 R4 2.06922 -0.00002 -0.00000 -0.00005 -0.00005 2.06916 R5 2.69279 -0.00004 0.00001 -0.00016 -0.00015 2.69264 R6 2.08367 -0.00000 -0.00001 0.00003 0.00002 2.08369 R7 2.08367 -0.00000 -0.00001 0.00003 0.00002 2.08369 R8 1.83120 0.00002 0.00000 0.00006 0.00006 1.83126 A1 1.93159 -0.00005 0.00002 -0.00047 -0.00045 1.93114 A2 1.92624 -0.00001 -0.00000 -0.00001 -0.00002 1.92622 A3 1.92624 -0.00001 -0.00000 -0.00001 -0.00002 1.92622 A4 1.89538 0.00003 -0.00000 0.00020 0.00019 1.89557 A5 1.89538 0.00003 -0.00000 0.00020 0.00019 1.89557 A6 1.88798 0.00001 0.00000 0.00012 0.00012 1.88810 A7 1.88089 0.00010 -0.00000 0.00042 0.00042 1.88131 A8 1.91816 -0.00001 0.00001 -0.00004 -0.00003 1.91814 A9 1.91816 -0.00001 0.00001 -0.00004 -0.00003 1.91814 A10 1.93805 -0.00005 -0.00002 -0.00025 -0.00026 1.93779 A11 1.93805 -0.00005 -0.00002 -0.00025 -0.00026 1.93779 A12 1.87088 0.00002 0.00001 0.00014 0.00015 1.87103 A13 1.88297 -0.00000 0.00000 -0.00007 -0.00007 1.88290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02746 -0.00001 -0.00002 -0.00006 -0.00008 -1.02753 D3 1.02746 0.00001 0.00002 0.00006 0.00008 1.02753 D4 -1.04298 -0.00000 0.00000 -0.00007 -0.00006 -1.04304 D5 1.07116 -0.00001 -0.00001 -0.00013 -0.00014 1.07102 D6 3.12607 0.00000 0.00002 -0.00001 0.00001 3.12609 D7 1.04298 0.00000 -0.00000 0.00007 0.00006 1.04304 D8 -3.12607 -0.00000 -0.00002 0.00001 -0.00001 -3.12609 D9 -1.07116 0.00001 0.00001 0.00013 0.00014 -1.07102 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03993 -0.00002 -0.00000 -0.00007 -0.00008 1.03985 D12 -1.03993 0.00002 0.00000 0.00007 0.00008 -1.03985 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-7.819997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1026 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6722 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.3654 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3654 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5974 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5974 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7668 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 109.9027 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9027 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0422 -DE/DX = -0.0001 ! ! A11 A(3,2,6) 111.0422 -DE/DX = -0.0001 ! ! A12 A(5,2,6) 107.1936 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.886 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.869 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.869 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.7581 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 61.3729 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.1109 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.7581 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.1109 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -61.3729 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5833 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018962 0.000000 0.038245 2 6 0 0.015130 0.000000 1.557811 3 8 0 1.371031 -0.000000 1.996049 4 1 0 1.370603 -0.000000 2.965076 5 1 0 -0.521822 0.887464 1.931820 6 1 0 -0.521822 -0.887464 1.931820 7 1 0 -1.005192 0.000000 -0.351135 8 1 0 0.536938 0.886832 -0.341510 9 1 0 0.536938 -0.886832 -0.341510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519571 0.000000 3 O 2.379304 1.424963 0.000000 4 H 3.223860 1.953894 0.969027 0.000000 5 H 2.160015 1.102630 2.091557 2.331627 0.000000 6 H 2.160015 1.102630 2.091557 2.331627 1.774928 7 H 1.095677 2.164516 3.340016 4.079418 2.496622 8 H 1.094981 2.160133 2.635596 3.523490 2.507789 9 H 1.094981 2.160133 2.635596 3.523490 3.071991 6 7 8 9 6 H 0.000000 7 H 2.496622 0.000000 8 H 3.071991 1.778968 0.000000 9 H 2.507789 1.778968 1.773664 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 1.172589 -0.410662 -0.000000 2 6 0 0.000000 0.555842 -0.000000 3 8 0 -1.198635 -0.214739 0.000000 4 1 0 -1.947672 0.400042 0.000000 5 1 0 0.051270 1.208201 0.887464 6 1 0 0.051270 1.208201 -0.887464 7 1 0 2.123086 0.134372 -0.000000 8 1 0 1.137795 -1.051991 0.886832 9 1 0 1.137795 -1.051991 -0.886832 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9462531 9.3568504 8.1345139 ********************************************************************** 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 -- -19.13708 -10.22827 -10.17166 -1.00875 -0.74325 Alpha occ. eigenvalues -- -0.60562 -0.51034 -0.45900 -0.39450 -0.37880 Alpha occ. eigenvalues -- -0.36054 -0.32532 -0.26157 Alpha virt. eigenvalues -- 0.07663 0.11918 0.15742 0.16218 0.17565 Alpha virt. eigenvalues -- 0.19932 0.21386 0.24011 0.52860 0.55883 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67006 0.68385 0.80856 Alpha virt. eigenvalues -- 0.85091 0.87446 0.89557 0.90859 0.93579 Alpha virt. eigenvalues -- 0.99242 1.02277 1.02612 1.16343 1.37614 Alpha virt. eigenvalues -- 1.44690 1.48429 1.65506 1.74616 1.78979 Alpha virt. eigenvalues -- 1.92578 1.94696 2.03686 2.16770 2.22141 Alpha virt. eigenvalues -- 2.32840 2.38248 2.40785 2.49372 2.61440 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081785 0.385298 -0.056953 0.007166 -0.042246 -0.042246 2 C 0.385298 4.764830 0.256272 -0.022454 0.366216 0.366216 3 O -0.056953 0.256272 8.254231 0.231011 -0.039835 -0.039835 4 H 0.007166 -0.022454 0.231011 0.403436 -0.004023 -0.004023 5 H -0.042246 0.366216 -0.039835 -0.004023 0.664109 -0.060869 6 H -0.042246 0.366216 -0.039835 -0.004023 -0.060869 0.664109 7 H 0.360312 -0.027854 0.003059 -0.000321 0.000037 0.000037 8 H 0.374248 -0.031304 0.002605 -0.000098 -0.007437 0.006079 9 H 0.374248 -0.031304 0.002605 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360312 0.374248 0.374248 2 C -0.027854 -0.031304 -0.031304 3 O 0.003059 0.002605 0.002605 4 H -0.000321 -0.000098 -0.000098 5 H 0.000037 -0.007437 0.006079 6 H 0.000037 0.006079 -0.007437 7 H 0.580828 -0.027881 -0.027881 8 H -0.027881 0.557594 -0.031649 9 H -0.027881 -0.031649 0.557594 Mulliken charges: 1 1 C -0.441610 2 C -0.025916 3 O -0.613160 4 H 0.389403 5 H 0.117968 6 H 0.117968 7 H 0.139664 8 H 0.157842 9 H 0.157842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013737 2 C 0.210021 3 O -0.223757 Electronic spatial extent (au): = 193.5490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0190 Y= 1.5623 Z= 0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3396 YY= -19.7182 ZZ= -19.9404 XY= -2.4062 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7188 ZZ= -0.9410 XY= -2.4062 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2026 YYY= -0.3112 ZZZ= 0.0000 XYY= -2.0532 XXY= 4.3940 XXZ= 0.0000 XZZ= -1.4408 YZZ= -0.2938 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5513 YYYY= -59.9226 ZZZZ= -32.3909 XXXY= 3.9021 XXXZ= 0.0000 YYYX= 8.3819 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.5861 XXZZ= -31.8600 YYZZ= -14.1416 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.1393 N-N= 8.161281645142D+01 E-N=-5.251350513830D+02 KE= 1.536196326667D+02 Symmetry A' KE= 1.450091315235D+02 Symmetry A" KE= 8.610501143224D+00 B after Tr= 0.014369 -0.000000 0.000228 Rot= 0.999999 0.000000 0.001051 -0.000000 Ang= 0.12 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=1.51957054 B2=1.4249628 B3=0.96902714 B4=1.10263011 B5=1.10263011 B6=1.09567682 B7=1.0949815 B8=1.0949815 A1=107.76677888 A2=107.88595645 A3=109.9027259 A4=109.9027259 A5=110.67215623 A6=110.3654228 A7=110.3654228 D1=180. D2=121.13101467 D3=-121.13101467 D4=180. D5=-59.75811604 D6=59.75811604 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2H6O1\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\ethanol C2H6O\\0,1\ C,0.0189620123,0.,0.0382452463\C,0.0151302113,0.,1.5578109512\O,1.3710 307585,0.,1.996049128\H,1.3706028401,0.,2.9650761703\H,-0.5218224452,0 .8874638427,1.9318202075\H,-0.5218224452,-0.8874638427,1.9318202075\H, -1.005191798,0.,-0.3511345909\H,0.5369380677,0.886831998,-0.3415103266 \H,0.5369380677,-0.886831998,-0.3415103266\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-155.0337993\RMSD=4.525e-09\RMSF=3.661e-05\Dipole=-0.4705 491,0.,0.3955212\Quadrupole=-1.5776642,-0.699576,2.2772402,0.,0.516716 6,0.\PG=CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:01:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/485829/Gau-15369.chk" ------------- ethanol C2H6O ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0189620123,0.,0.0382452463 C,0,0.0151302113,0.,1.5578109512 O,0,1.3710307585,0.,1.996049128 H,0,1.3706028401,0.,2.9650761703 H,0,-0.5218224452,0.8874638427,1.9318202075 H,0,-0.5218224452,-0.8874638427,1.9318202075 H,0,-1.005191798,0.,-0.3511345909 H,0,0.5369380677,0.886831998,-0.3415103266 H,0,0.5369380677,-0.886831998,-0.3415103266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.425 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1026 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1026 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.969 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.6722 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.3654 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.3654 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.5974 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.5974 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.1735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7668 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.9027 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.9027 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.0422 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.0422 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.1936 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.886 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -58.869 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 58.869 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -59.7581 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 61.3729 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.1109 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 59.7581 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.1109 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -61.3729 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.5833 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.5833 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 0.018962 0.000000 0.038245 2 6 0 0.015130 0.000000 1.557811 3 8 0 1.371031 -0.000000 1.996049 4 1 0 1.370603 -0.000000 2.965076 5 1 0 -0.521822 0.887464 1.931820 6 1 0 -0.521822 -0.887464 1.931820 7 1 0 -1.005192 0.000000 -0.351135 8 1 0 0.536938 0.886832 -0.341510 9 1 0 0.536938 -0.886832 -0.341510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519571 0.000000 3 O 2.379304 1.424963 0.000000 4 H 3.223860 1.953894 0.969027 0.000000 5 H 2.160015 1.102630 2.091557 2.331627 0.000000 6 H 2.160015 1.102630 2.091557 2.331627 1.774928 7 H 1.095677 2.164516 3.340016 4.079418 2.496622 8 H 1.094981 2.160133 2.635596 3.523490 2.507789 9 H 1.094981 2.160133 2.635596 3.523490 3.071991 6 7 8 9 6 H 0.000000 7 H 2.496622 0.000000 8 H 3.071991 1.778968 0.000000 9 H 2.507789 1.778968 1.773664 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 1.172589 -0.410662 -0.000000 2 6 0 0.000000 0.555842 0.000000 3 8 0 -1.198635 -0.214739 0.000000 4 1 0 -1.947672 0.400042 0.000000 5 1 0 0.051270 1.208201 0.887464 6 1 0 0.051270 1.208201 -0.887464 7 1 0 2.123086 0.134372 -0.000000 8 1 0 1.137795 -1.051991 0.886832 9 1 0 1.137795 -1.051991 -0.886832 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9462531 9.3568504 8.1345139 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 81.6128164514 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= 6.00D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/485829/Gau-15369.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) = -155.033799312 A.U. after 1 cycles NFock= 1 Conv=0.10D-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= 5.67D-01 2.26D-01. 24 vectors produced by pass 2 Test12= 2.38D-15 4.17D-09 XBig12= 4.77D-03 1.37D-02. 24 vectors produced by pass 3 Test12= 2.38D-15 4.17D-09 XBig12= 5.46D-06 5.47D-04. 24 vectors produced by pass 4 Test12= 2.38D-15 4.17D-09 XBig12= 4.90D-09 2.00D-05. 9 vectors produced by pass 5 Test12= 2.38D-15 4.17D-09 XBig12= 2.28D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 2.38D-15 4.17D-09 XBig12= 1.39D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 -- -19.13708 -10.22827 -10.17166 -1.00875 -0.74325 Alpha occ. eigenvalues -- -0.60562 -0.51034 -0.45900 -0.39450 -0.37880 Alpha occ. eigenvalues -- -0.36054 -0.32532 -0.26157 Alpha virt. eigenvalues -- 0.07663 0.11918 0.15742 0.16218 0.17565 Alpha virt. eigenvalues -- 0.19932 0.21386 0.24011 0.52860 0.55883 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67006 0.68385 0.80856 Alpha virt. eigenvalues -- 0.85091 0.87446 0.89557 0.90859 0.93579 Alpha virt. eigenvalues -- 0.99242 1.02277 1.02612 1.16343 1.37614 Alpha virt. eigenvalues -- 1.44690 1.48429 1.65506 1.74616 1.78979 Alpha virt. eigenvalues -- 1.92578 1.94696 2.03686 2.16770 2.22141 Alpha virt. eigenvalues -- 2.32840 2.38248 2.40785 2.49372 2.61440 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081784 0.385298 -0.056953 0.007166 -0.042246 -0.042246 2 C 0.385298 4.764830 0.256272 -0.022454 0.366216 0.366216 3 O -0.056953 0.256272 8.254231 0.231011 -0.039835 -0.039835 4 H 0.007166 -0.022454 0.231011 0.403436 -0.004023 -0.004023 5 H -0.042246 0.366216 -0.039835 -0.004023 0.664109 -0.060869 6 H -0.042246 0.366216 -0.039835 -0.004023 -0.060869 0.664109 7 H 0.360312 -0.027854 0.003059 -0.000321 0.000037 0.000037 8 H 0.374248 -0.031304 0.002605 -0.000098 -0.007437 0.006079 9 H 0.374248 -0.031304 0.002605 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360312 0.374248 0.374248 2 C -0.027854 -0.031304 -0.031304 3 O 0.003059 0.002605 0.002605 4 H -0.000321 -0.000098 -0.000098 5 H 0.000037 -0.007437 0.006079 6 H 0.000037 0.006079 -0.007437 7 H 0.580828 -0.027881 -0.027881 8 H -0.027881 0.557594 -0.031649 9 H -0.027881 -0.031649 0.557594 Mulliken charges: 1 1 C -0.441610 2 C -0.025916 3 O -0.613160 4 H 0.389403 5 H 0.117968 6 H 0.117968 7 H 0.139664 8 H 0.157842 9 H 0.157842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013737 2 C 0.210021 3 O -0.223757 APT charges: 1 1 C 0.047956 2 C 0.577620 3 O -0.589159 4 H 0.230069 5 H -0.109356 6 H -0.109356 7 H -0.018942 8 H -0.014416 9 H -0.014416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000181 2 C 0.358908 3 O -0.359090 Electronic spatial extent (au): = 193.5490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0190 Y= 1.5623 Z= -0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3396 YY= -19.7182 ZZ= -19.9404 XY= -2.4062 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7188 ZZ= -0.9410 XY= -2.4062 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2026 YYY= -0.3112 ZZZ= -0.0000 XYY= -2.0532 XXY= 4.3940 XXZ= -0.0000 XZZ= -1.4408 YZZ= -0.2938 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5513 YYYY= -59.9226 ZZZZ= -32.3909 XXXY= 3.9021 XXXZ= -0.0000 YYYX= 8.3819 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.5861 XXZZ= -31.8600 YYZZ= -14.1416 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.1393 N-N= 8.161281645142D+01 E-N=-5.251350509580D+02 KE= 1.536196324999D+02 Symmetry A' KE= 1.450091314186D+02 Symmetry A" KE= 8.610501081296D+00 Exact polarizability: 29.452 -0.947 25.938 0.000 0.000 23.784 Approx polarizability: 35.435 0.522 33.757 -0.000 0.000 31.001 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 --- -10.1729 -3.8130 -0.0005 0.0007 0.0014 7.7005 Low frequencies --- 250.7953 300.8439 417.4540 Diagonal vibrational polarizability: 4.5968753 1.3937477 43.8380208 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 -- 250.7951 300.8439 417.4540 Red. masses -- 1.1517 1.0693 2.6400 Frc consts -- 0.0427 0.0570 0.2711 IR Inten -- 33.2701 97.9775 11.2920 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 -0.00 0.00 0.52 0.00 -0.00 0.28 0.02 -0.42 0.00 8 1 -0.33 -0.30 -0.24 -0.19 -0.10 -0.05 -0.50 -0.02 -0.01 9 1 0.33 0.30 -0.24 0.19 0.10 -0.05 -0.50 -0.02 0.01 4 5 6 A" A' A' Frequencies -- 829.8586 911.8752 1042.7502 Red. masses -- 1.0797 2.2053 2.1727 Frc consts -- 0.4381 1.0804 1.3919 IR Inten -- 0.0160 10.1010 56.0780 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 -0.05 -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 -0.00 0.00 -0.18 0.55 -0.62 -0.00 0.13 -0.18 -0.00 8 1 0.30 -0.33 -0.19 -0.18 -0.07 -0.05 -0.43 0.17 -0.03 9 1 -0.30 0.33 -0.19 -0.18 -0.07 0.05 -0.43 0.17 0.03 7 8 9 A' A" A' Frequencies -- 1124.0724 1194.6854 1291.6338 Red. masses -- 2.2347 1.4964 1.2489 Frc consts -- 1.6636 1.2584 1.2276 IR Inten -- 23.1658 4.8608 86.5813 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 -0.03 -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 0.42 0.09 0.02 0.33 0.45 -0.17 -0.31 0.14 -0.01 6 1 0.42 0.09 -0.02 -0.33 -0.45 -0.17 -0.31 0.14 0.01 7 1 -0.30 0.35 0.00 0.00 -0.00 0.21 -0.14 0.12 0.00 8 1 0.23 0.04 0.06 -0.20 0.27 0.09 0.22 -0.02 0.05 9 1 0.23 0.04 -0.06 0.20 -0.27 0.09 0.22 -0.02 -0.05 10 11 12 A" A' A' Frequencies -- 1310.1075 1427.7253 1481.7069 Red. masses -- 1.1218 1.2319 1.4592 Frc consts -- 1.1344 1.4795 1.8875 IR Inten -- 0.0817 0.4159 16.2602 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 -0.00 0.00 -0.12 -0.27 0.52 -0.00 -0.07 0.22 0.00 8 1 0.16 -0.21 -0.06 -0.43 0.20 0.17 -0.23 -0.01 0.00 9 1 -0.16 0.21 -0.06 -0.43 0.20 -0.17 -0.23 -0.01 -0.00 13 14 15 A" A' A' Frequencies -- 1513.8794 1531.7593 1561.2016 Red. masses -- 1.0409 1.0456 1.0905 Frc consts -- 1.4055 1.4454 1.5661 IR Inten -- 4.4243 3.0941 2.6595 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 0.02 -0.04 0.00 0.04 -0.21 0.15 0.13 0.50 -0.40 6 1 -0.02 0.04 0.00 0.04 -0.21 -0.15 0.13 0.50 0.40 7 1 -0.00 0.00 0.71 0.13 -0.28 0.00 0.06 -0.12 0.00 8 1 0.48 0.09 0.05 0.12 0.48 0.37 0.03 0.18 0.14 9 1 -0.48 -0.09 0.05 0.12 0.48 -0.37 0.03 0.18 -0.14 16 17 18 A' A" A' Frequencies -- 2982.3777 3005.7623 3057.7633 Red. masses -- 1.0551 1.1084 1.0350 Frc consts -- 5.5294 5.8999 5.7018 IR Inten -- 73.3367 77.6186 15.7154 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 -0.04 -0.03 0.00 -0.00 -0.00 0.00 0.52 0.31 0.00 8 1 0.00 -0.00 0.01 0.01 0.04 -0.06 -0.03 -0.32 0.46 9 1 0.00 -0.00 -0.01 -0.01 -0.04 -0.06 -0.03 -0.32 -0.46 19 20 21 A' A" A' Frequencies -- 3128.6664 3133.4070 3751.4465 Red. masses -- 1.1024 1.1037 1.0663 Frc consts -- 6.3581 6.3843 8.8418 IR Inten -- 31.5442 34.3485 9.6872 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 0.68 0.39 0.00 0.00 0.00 -0.02 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 0.01 0.24 0.36 0.03 0.42 0.56 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 -- 51.643339 192.879133 221.862207 X 0.993440 0.114354 0.000000 Y -0.114354 0.993440 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.67716 0.44906 0.39040 Rotational constants (GHZ): 34.94625 9.35685 8.13451 Zero-point vibrational energy 210840.5 (Joules/Mol) 50.39208 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 360.84 432.85 600.62 1193.98 1311.99 (Kelvin) 1500.28 1617.29 1718.89 1858.37 1884.95 2054.18 2131.85 2178.13 2203.86 2246.22 4290.98 4324.62 4399.44 4501.45 4508.27 5397.49 Zero-point correction= 0.080305 (Hartree/Particle) Thermal correction to Energy= 0.084575 Thermal correction to Enthalpy= 0.085519 Thermal correction to Gibbs Free Energy= 0.054934 Sum of electronic and zero-point Energies= -154.953494 Sum of electronic and thermal Energies= -154.949225 Sum of electronic and thermal Enthalpies= -154.948281 Sum of electronic and thermal Free Energies= -154.978865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.071 13.386 64.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.318 Vibrational 51.294 7.425 4.646 Vibration 1 0.663 1.761 1.725 Vibration 2 0.693 1.672 1.412 Vibration 3 0.780 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.539546D-25 -25.267972 -58.181655 Total V=0 0.467391D+12 11.669680 26.870432 Vib (Bot) 0.261101D-36 -36.583192 -84.235913 Vib (Bot) 1 0.777917D+00 -0.109067 -0.251135 Vib (Bot) 2 0.631843D+00 -0.199391 -0.459114 Vib (Bot) 3 0.421436D+00 -0.375268 -0.864087 Vib (V=0) 0.226183D+01 0.354460 0.816174 Vib (V=0) 1 0.142475D+01 0.153737 0.353994 Vib (V=0) 2 0.130575D+01 0.115858 0.266774 Vib (V=0) 3 0.115392D+01 0.062175 0.143163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.168282D+05 4.226037 9.730810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017641 0.000000000 -0.000158555 2 6 0.000007594 0.000000000 0.000026120 3 8 -0.000053950 0.000000000 0.000022966 4 1 -0.000000339 0.000000000 0.000022220 5 1 0.000033424 0.000016681 0.000006729 6 1 0.000033424 -0.000016681 0.000006729 7 1 -0.000030244 0.000000000 0.000033170 8 1 -0.000003775 -0.000012630 0.000020312 9 1 -0.000003775 0.000012630 0.000020312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158555 RMS 0.000036612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102234 RMS 0.000031448 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 0.00338 0.04590 0.04656 0.05235 Eigenvalues --- 0.06468 0.10410 0.12199 0.12834 0.13749 Eigenvalues --- 0.16703 0.16937 0.24588 0.30754 0.31339 Eigenvalues --- 0.31671 0.34074 0.34116 0.34871 0.38724 Eigenvalues --- 0.50721 Angle between quadratic step and forces= 27.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034760 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.65D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87157 0.00008 0.00000 0.00031 0.00031 2.87189 R2 2.07053 0.00002 0.00000 0.00004 0.00004 2.07057 R3 2.06922 -0.00002 0.00000 -0.00007 -0.00007 2.06915 R4 2.06922 -0.00002 0.00000 -0.00007 -0.00007 2.06915 R5 2.69279 -0.00004 0.00000 -0.00010 -0.00010 2.69269 R6 2.08367 -0.00000 0.00000 -0.00001 -0.00001 2.08366 R7 2.08367 -0.00000 0.00000 -0.00001 -0.00001 2.08366 R8 1.83120 0.00002 0.00000 0.00003 0.00003 1.83123 A1 1.93159 -0.00005 0.00000 -0.00054 -0.00054 1.93106 A2 1.92624 -0.00001 0.00000 -0.00004 -0.00004 1.92620 A3 1.92624 -0.00001 0.00000 -0.00004 -0.00004 1.92620 A4 1.89538 0.00003 0.00000 0.00023 0.00023 1.89561 A5 1.89538 0.00003 0.00000 0.00023 0.00023 1.89561 A6 1.88798 0.00001 0.00000 0.00018 0.00018 1.88816 A7 1.88089 0.00010 0.00000 0.00044 0.00044 1.88133 A8 1.91816 -0.00001 0.00000 -0.00009 -0.00009 1.91807 A9 1.91816 -0.00001 0.00000 -0.00009 -0.00009 1.91807 A10 1.93805 -0.00005 0.00000 -0.00026 -0.00026 1.93779 A11 1.93805 -0.00005 0.00000 -0.00026 -0.00026 1.93779 A12 1.87088 0.00002 0.00000 0.00026 0.00026 1.87114 A13 1.88297 -0.00000 0.00000 -0.00006 -0.00006 1.88291 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02746 -0.00001 0.00000 -0.00010 -0.00010 -1.02756 D3 1.02746 0.00001 0.00000 0.00010 0.00010 1.02756 D4 -1.04298 -0.00000 0.00000 -0.00009 -0.00009 -1.04306 D5 1.07116 -0.00001 0.00000 -0.00019 -0.00019 1.07097 D6 3.12607 0.00000 0.00000 0.00002 0.00002 3.12609 D7 1.04298 0.00000 0.00000 0.00009 0.00009 1.04306 D8 -3.12607 -0.00000 0.00000 -0.00002 -0.00002 -3.12609 D9 -1.07116 0.00001 0.00000 0.00019 0.00019 -1.07097 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03993 -0.00002 0.00000 -0.00001 -0.00001 1.03991 D12 -1.03993 0.00002 0.00000 0.00001 0.00001 -1.03991 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-8.324313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1026 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6722 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.3654 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3654 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5974 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5974 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7668 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 109.9027 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9027 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0422 -DE/DX = -0.0001 ! ! A11 A(3,2,6) 111.0422 -DE/DX = -0.0001 ! ! A12 A(5,2,6) 107.1936 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.886 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.869 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.869 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.7581 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 61.3729 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.1109 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.7581 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.1109 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -61.3729 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5833 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5833 -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 0.614698D+00 0.156241D+01 0.521163D+01 x -0.470549D+00 -0.119602D+01 -0.398948D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.395521D+00 0.100531D+01 0.335337D+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 0.263916D+02 0.391084D+01 0.435139D+01 aniso 0.521984D+01 0.773501D+00 0.860636D+00 xx 0.264223D+02 0.391538D+01 0.435644D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237843D+02 0.352448D+01 0.392151D+01 zx 0.153729D+01 0.227803D+00 0.253465D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.289683D+02 0.429265D+01 0.477622D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.07838115 0.00000000 0.01907332 6 2.27189346 0.00000000 1.87229493 8 4.55451348 0.00000000 0.44374294 1 5.95576711 0.00000000 1.62262660 1 2.16003291 1.67706361 3.10380662 1 2.16003291 -1.67706361 3.10380662 1 -1.73018213 -0.00000000 1.02713563 1 0.15885507 1.67586959 -1.19197431 1 0.15885507 -1.67586959 -1.19197431 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.614698D+00 0.156241D+01 0.521163D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.614698D+00 0.156241D+01 0.521163D+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 0.263916D+02 0.391084D+01 0.435139D+01 aniso 0.521984D+01 0.773501D+00 0.860636D+00 xx 0.294286D+02 0.436086D+01 0.485212D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237843D+02 0.352448D+01 0.392151D+01 zx 0.989672D+00 0.146654D+00 0.163175D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.259620D+02 0.384717D+01 0.428055D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C2H6O1\CESCHWARZ\16-Jun-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\ethanol C2H6O\\0,1\C,0.0189620123,0.,0.0382452463\C,0.0151302113, 0.,1.5578109512\O,1.3710307585,0.,1.996049128\H,1.3706028401,0.,2.9650 761703\H,-0.5218224452,0.8874638427,1.9318202075\H,-0.5218224452,-0.88 74638427,1.9318202075\H,-1.005191798,0.,-0.3511345909\H,0.5369380677,0 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WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 47.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:02:47 2020.