Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61837/Gau-464276.inp" -scrdir="/scratch/webmo-1704971/61837/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 464277. 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; ------------------ C2H5O(-1)-Ethoxide ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51973 B2 1.42446 B3 1.10271 B4 1.10271 B5 1.09498 B6 1.09498 B7 1.09582 A1 107.83791 A2 109.88009 A3 109.88009 A4 110.38345 A5 110.38345 A6 110.63426 D1 121.15253 D2 -121.15253 D3 -59.77116 D4 59.77116 D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 estimate D2E/DX2 ! ! R2 R(1,6) 1.095 estimate D2E/DX2 ! ! R3 R(1,7) 1.095 estimate D2E/DX2 ! ! R4 R(1,8) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,4) 1.1027 estimate D2E/DX2 ! ! R7 R(2,5) 1.1027 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.3835 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3835 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.6343 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.176 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.5972 estimate D2E/DX2 ! ! A6 A(7,1,8) 108.5972 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.8379 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.8801 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.8801 estimate D2E/DX2 ! ! A10 A(3,2,4) 111.0348 estimate D2E/DX2 ! ! A11 A(3,2,5) 111.0348 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.1806 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -59.7712 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 61.3814 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.0763 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 59.7712 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -179.0763 estimate D2E/DX2 ! ! D6 D(7,1,2,5) -61.3814 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) -58.8475 estimate D2E/DX2 ! ! D9 D(8,1,2,5) 58.8475 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= 38 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 1.519726 3 8 0 1.355983 0.000000 1.956075 4 1 0 -0.536457 0.887454 1.894706 5 1 0 -0.536457 -0.887454 1.894706 6 1 0 0.516751 0.886841 -0.381381 7 1 0 0.516751 -0.886841 -0.381381 8 1 0 -1.025518 0.000000 -0.386167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519726 0.000000 3 O 2.380109 1.424461 0.000000 4 H 2.159924 1.102710 2.091093 0.000000 5 H 2.159924 1.102710 2.091093 1.774908 0.000000 6 H 1.094975 2.160493 2.637138 2.507952 3.072124 7 H 1.094975 2.160493 2.637138 3.072124 2.507952 8 H 1.095816 2.164282 3.340306 2.495824 2.495824 6 7 8 6 H 0.000000 7 H 1.773682 0.000000 8 H 1.779074 1.779074 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.031455 -0.539536 0.000000 2 6 0 0.000000 0.576560 -0.000000 3 8 0 -1.291996 -0.023304 -0.000000 4 1 0 0.139474 1.216046 0.887454 5 1 0 0.139474 1.216046 -0.887454 6 1 0 0.910797 -1.170349 0.886841 7 1 0 0.910797 -1.170349 -0.886841 8 1 0 2.046697 -0.127108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0918376 10.0638517 8.6725577 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.7496159190 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.22D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2068275. 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) = -154.384506305 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0079 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.74856 -9.96749 -9.96383 -0.61107 -0.49257 Alpha occ. eigenvalues -- -0.35019 -0.22508 -0.20001 -0.15044 -0.13155 Alpha occ. eigenvalues -- -0.04949 0.09350 0.09394 Alpha virt. eigenvalues -- 0.30328 0.34839 0.35313 0.36065 0.41066 Alpha virt. eigenvalues -- 0.45831 0.47716 0.74523 0.76429 0.82060 Alpha virt. eigenvalues -- 0.83003 0.88826 0.92861 1.05958 1.07810 Alpha virt. eigenvalues -- 1.09494 1.12009 1.15914 1.17246 1.26831 Alpha virt. eigenvalues -- 1.34912 1.35341 1.60177 1.70646 1.71961 Alpha virt. eigenvalues -- 1.83131 2.07067 2.14421 2.16572 2.17985 Alpha virt. eigenvalues -- 2.26511 2.36912 2.42285 2.46657 2.57332 Alpha virt. eigenvalues -- 2.71006 2.71799 2.88449 3.13283 3.95049 Alpha virt. eigenvalues -- 4.39958 4.63850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.571317 0.277718 -0.099491 -0.079025 -0.079025 0.331104 2 C 0.277718 4.790027 0.371076 0.261402 0.261402 -0.020904 3 O -0.099491 0.371076 8.620295 -0.058297 -0.058297 0.012146 4 H -0.079025 0.261402 -0.058297 1.012610 -0.115298 -0.014593 5 H -0.079025 0.261402 -0.058297 -0.115298 1.012610 0.012101 6 H 0.331104 -0.020904 0.012146 -0.014593 0.012101 0.675164 7 H 0.331104 -0.020904 0.012146 0.012101 -0.014593 -0.044543 8 H 0.124224 -0.001911 0.008841 0.012148 0.012148 -0.032193 7 8 1 C 0.331104 0.124224 2 C -0.020904 -0.001911 3 O 0.012146 0.008841 4 H 0.012101 0.012148 5 H -0.014593 0.012148 6 H -0.044543 -0.032193 7 H 0.675164 -0.032193 8 H -0.032193 0.906029 Mulliken charges: 1 1 C -0.377925 2 C 0.082094 3 O -0.808419 4 H -0.031048 5 H -0.031048 6 H 0.081719 7 H 0.081719 8 H 0.002908 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211579 2 C 0.019998 3 O -0.808419 Electronic spatial extent (au): = 194.0096 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7244 Y= -0.2100 Z= 0.0000 Tot= 3.7303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4403 YY= -23.5060 ZZ= -22.3714 XY= 0.1628 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6677 YY= 2.2666 ZZ= 3.4012 XY= 0.1628 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6709 YYY= -2.2625 ZZZ= 0.0000 XYY= -2.7202 XXY= 0.7001 XXZ= 0.0000 XZZ= -1.5697 YZZ= -1.4976 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4355 YYYY= -78.2310 ZZZZ= -39.1490 XXXY= 17.1901 XXXZ= 0.0000 YYYX= 13.8145 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -39.3822 XXZZ= -32.8586 YYZZ= -20.1348 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 4.1546 N-N= 7.374961591903D+01 E-N=-5.154947273082D+02 KE= 1.531752001001D+02 Symmetry A' KE= 1.450935619848D+02 Symmetry A" KE= 8.081638115373D+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 -0.013933184 -0.000000000 -0.002315167 2 6 0.096132653 -0.000000000 0.023199169 3 8 -0.041920388 -0.000000000 -0.010328182 4 1 -0.017454179 0.009564357 -0.000740071 5 1 -0.017454179 -0.009564357 -0.000740071 6 1 0.002004676 0.001078322 0.001282475 7 1 0.002004676 -0.001078322 0.001282475 8 1 -0.009380073 0.000000000 -0.011640628 ------------------------------------------------------------------- Cartesian Forces: Max 0.096132653 RMS 0.023160366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043068688 RMS 0.011235971 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00505 0.05689 0.05737 0.05965 0.06177 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22405 0.30393 0.33384 0.33384 0.34149 Eigenvalues --- 0.34244 0.34244 0.41796 RFO step: Lambda=-1.37689608D-02 EMin= 5.05007770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03282085 RMS(Int)= 0.00337263 Iteration 2 RMS(Cart)= 0.00237535 RMS(Int)= 0.00231846 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00231844 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00231844 ClnCor: largest displacement from symmetrization is 7.85D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87187 0.01139 0.00000 0.03585 0.03585 2.90772 R2 2.06920 0.00137 0.00000 0.00385 0.00385 2.07306 R3 2.06920 0.00137 0.00000 0.00385 0.00385 2.07306 R4 2.07079 0.01288 0.00000 0.03626 0.03626 2.10705 R5 2.69184 -0.04307 0.00000 -0.09976 -0.09976 2.59208 R6 2.08382 0.01594 0.00000 0.04585 0.04585 2.12967 R7 2.08382 0.01594 0.00000 0.04585 0.04585 2.12967 A1 1.92655 -0.00453 0.00000 -0.03128 -0.03187 1.89469 A2 1.92655 -0.00453 0.00000 -0.03128 -0.03187 1.89469 A3 1.93093 0.01284 0.00000 0.08433 0.08448 2.01542 A4 1.88803 0.00156 0.00000 -0.01141 -0.01289 1.87514 A5 1.89538 -0.00277 0.00000 -0.00587 -0.00572 1.88966 A6 1.89538 -0.00277 0.00000 -0.00587 -0.00572 1.88966 A7 1.88213 0.01215 0.00000 0.07070 0.07146 1.95359 A8 1.91777 -0.01105 0.00000 -0.07303 -0.07578 1.84199 A9 1.91777 -0.01105 0.00000 -0.07303 -0.07578 1.84199 A10 1.93792 0.00400 0.00000 0.05993 0.06069 1.99861 A11 1.93792 0.00400 0.00000 0.05993 0.06069 1.99861 A12 1.87065 0.00133 0.00000 -0.04841 -0.05733 1.81333 D1 -1.04320 0.00192 0.00000 0.02703 0.02658 -1.01662 D2 1.07131 0.00772 0.00000 0.10025 0.09691 1.16822 D3 3.12547 -0.00387 0.00000 -0.04618 -0.04375 3.08172 D4 1.04320 -0.00192 0.00000 -0.02703 -0.02658 1.01662 D5 -3.12547 0.00387 0.00000 0.04618 0.04375 -3.08172 D6 -1.07131 -0.00772 0.00000 -0.10025 -0.09691 -1.16822 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02708 0.00580 0.00000 0.07321 0.07033 -0.95675 D9 1.02708 -0.00580 0.00000 -0.07321 -0.07033 0.95675 Item Value Threshold Converged? Maximum Force 0.043069 0.000450 NO RMS Force 0.011236 0.000300 NO Maximum Displacement 0.122367 0.001800 NO RMS Displacement 0.033050 0.001200 NO Predicted change in Energy=-7.278634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018403 0.000000 0.004750 2 6 0 0.064754 0.000000 1.541201 3 8 0 1.362979 -0.000000 1.984024 4 1 0 -0.543620 0.887435 1.876468 5 1 0 -0.543620 -0.887435 1.876468 6 1 0 0.509205 0.884328 -0.373450 7 1 0 0.509205 -0.884328 -0.373450 8 1 0 -1.049445 0.000000 -0.419729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538699 0.000000 3 O 2.413657 1.371671 0.000000 4 H 2.136990 1.126972 2.105761 0.000000 5 H 2.136990 1.126972 2.105761 1.774870 0.000000 6 H 1.097014 2.155333 2.658693 2.484066 3.051183 7 H 1.097014 2.155333 2.658693 3.051183 2.484066 8 H 1.115003 2.255368 3.405557 2.513150 2.513150 6 7 8 6 H 0.000000 7 H 1.768656 0.000000 8 H 1.792643 1.792643 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.012142 -0.610695 0.000000 2 6 0 -0.000000 0.548255 0.000000 3 8 0 -1.295380 0.097177 0.000000 4 1 0 0.272619 1.187162 0.887435 5 1 0 0.272619 1.187162 -0.887435 6 1 0 0.829590 -1.233656 0.884328 7 1 0 0.829590 -1.233656 -0.884328 8 1 0 2.085773 -0.309786 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2489564 9.7850573 8.5820075 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.8490546721 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.39D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999237 0.000000 0.000000 0.039068 Ang= 4.48 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') 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=2068275. 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) = -154.394245844 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0082 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 -0.005389995 -0.000000000 -0.007340497 2 6 0.047649622 0.000000000 0.016731900 3 8 -0.029934503 -0.000000000 -0.010843066 4 1 -0.008176410 0.004790370 0.001577920 5 1 -0.008176410 -0.004790370 0.001577920 6 1 0.001244200 0.000918917 -0.001526708 7 1 0.001244200 -0.000918917 -0.001526708 8 1 0.001539296 -0.000000000 0.001349239 ------------------------------------------------------------------- Cartesian Forces: Max 0.047649622 RMS 0.012657743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031832574 RMS 0.006815521 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.74D-03 DEPred=-7.28D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8664D-01 Trust test= 1.34D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.05211 0.05626 0.05825 0.06131 Eigenvalues --- 0.14535 0.16000 0.16000 0.16000 0.17283 Eigenvalues --- 0.21708 0.26236 0.31186 0.33384 0.34204 Eigenvalues --- 0.34244 0.35068 0.37995 RFO step: Lambda=-3.76031624D-03 EMin= 5.05007770D-03 Quartic linear search produced a step of 0.56848. Iteration 1 RMS(Cart)= 0.02634687 RMS(Int)= 0.00223289 Iteration 2 RMS(Cart)= 0.00105815 RMS(Int)= 0.00195439 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00195439 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00195439 ClnCor: largest displacement from symmetrization is 4.91D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90772 0.00911 0.02038 0.03463 0.05501 2.96273 R2 2.07306 0.00187 0.00219 0.00721 0.00941 2.08246 R3 2.07306 0.00187 0.00219 0.00721 0.00941 2.08246 R4 2.10705 -0.00194 0.02061 -0.02063 -0.00002 2.10703 R5 2.59208 -0.03183 -0.05671 -0.08696 -0.14367 2.44841 R6 2.12967 0.00866 0.02606 0.02531 0.05138 2.18105 R7 2.12967 0.00866 0.02606 0.02531 0.05138 2.18105 A1 1.89469 0.00130 -0.01812 0.02468 0.00621 1.90090 A2 1.89469 0.00130 -0.01812 0.02468 0.00621 1.90090 A3 2.01542 -0.00138 0.04803 -0.04626 0.00184 2.01725 A4 1.87514 -0.00129 -0.00733 -0.00335 -0.01152 1.86362 A5 1.88966 0.00001 -0.00325 0.00118 -0.00201 1.88765 A6 1.88966 0.00001 -0.00325 0.00118 -0.00201 1.88765 A7 1.95359 0.00060 0.04063 -0.01195 0.02903 1.98262 A8 1.84199 -0.00200 -0.04308 0.00258 -0.04247 1.79953 A9 1.84199 -0.00200 -0.04308 0.00258 -0.04247 1.79953 A10 1.99861 0.00215 0.03450 0.01087 0.04571 2.04432 A11 1.99861 0.00215 0.03450 0.01087 0.04571 2.04432 A12 1.81333 -0.00159 -0.03259 -0.01599 -0.05632 1.75701 D1 -1.01662 0.00006 0.01511 -0.01140 0.00345 -1.01317 D2 1.16822 0.00173 0.05509 -0.00355 0.04879 1.21701 D3 3.08172 -0.00161 -0.02487 -0.01926 -0.04188 3.03984 D4 1.01662 -0.00006 -0.01511 0.01140 -0.00345 1.01317 D5 -3.08172 0.00161 0.02487 0.01926 0.04188 -3.03984 D6 -1.16822 -0.00173 -0.05509 0.00355 -0.04879 -1.21701 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.95675 0.00167 0.03998 0.00786 0.04534 -0.91141 D9 0.95675 -0.00167 -0.03998 -0.00786 -0.04534 0.91141 Item Value Threshold Converged? Maximum Force 0.031833 0.000450 NO RMS Force 0.006816 0.000300 NO Maximum Displacement 0.085416 0.001800 NO RMS Displacement 0.026206 0.001200 NO Predicted change in Energy=-3.799676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011193 0.000000 0.001251 2 6 0 0.109954 0.000000 1.564375 3 8 0 1.333799 -0.000000 1.989695 4 1 0 -0.556422 0.888455 1.878501 5 1 0 -0.556422 -0.888455 1.878501 6 1 0 0.511216 0.884570 -0.397510 7 1 0 0.511216 -0.884570 -0.397510 8 1 0 -1.051092 0.000000 -0.401021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567811 0.000000 3 O 2.400606 1.295644 0.000000 4 H 2.147252 1.154160 2.091567 0.000000 5 H 2.147252 1.154160 2.091567 1.776909 0.000000 6 H 1.101992 2.189170 2.675416 2.513979 3.076311 7 H 1.101992 2.189170 2.675416 3.076311 2.513979 8 H 1.114994 2.282719 3.376866 2.496050 2.496050 6 7 8 6 H 0.000000 7 H 1.769140 0.000000 8 H 1.795350 1.795350 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958768 -0.702891 0.000000 2 6 0 -0.000000 0.537591 0.000000 3 8 0 -1.256582 0.221844 0.000000 4 1 0 0.384843 1.165785 0.888455 5 1 0 0.384843 1.165785 -0.888455 6 1 0 0.740725 -1.322873 0.884570 7 1 0 0.740725 -1.322873 -0.884570 8 1 0 2.048908 -0.468780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4317925 9.8391043 8.6867877 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.5391292908 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.32D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999059 0.000000 -0.000000 0.043366 Ang= 4.97 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') 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=2068275. 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) = -154.397089885 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0078 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 -0.002444049 -0.000000000 -0.005878768 2 6 -0.012074415 -0.000000000 -0.005888823 3 8 0.016764223 0.000000000 0.007139698 4 1 -0.002305859 0.002238736 0.001087213 5 1 -0.002305859 -0.002238736 0.001087213 6 1 -0.000080981 -0.000330147 -0.000096205 7 1 -0.000080981 0.000330147 -0.000096205 8 1 0.002527922 0.000000000 0.002645876 ------------------------------------------------------------------- Cartesian Forces: Max 0.016764223 RMS 0.004956814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018179000 RMS 0.003741980 Search for a local minimum. Step number 3 out of a maximum of 38 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= -2.84D-03 DEPred=-3.80D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9423D-01 Trust test= 7.48D-01 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.05162 0.05457 0.06024 0.06221 Eigenvalues --- 0.14545 0.16000 0.16000 0.16009 0.18059 Eigenvalues --- 0.21432 0.26578 0.31539 0.33384 0.34244 Eigenvalues --- 0.34252 0.36393 0.46402 RFO step: Lambda=-5.55135126D-04 EMin= 5.05007770D-03 Quartic linear search produced a step of -0.18288. Iteration 1 RMS(Cart)= 0.01118872 RMS(Int)= 0.00013057 Iteration 2 RMS(Cart)= 0.00005961 RMS(Int)= 0.00011882 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011882 ClnCor: largest displacement from symmetrization is 7.83D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96273 0.00342 -0.01006 0.01940 0.00934 2.97207 R2 2.08246 -0.00027 -0.00172 0.00110 -0.00062 2.08184 R3 2.08246 -0.00027 -0.00172 0.00110 -0.00062 2.08184 R4 2.10703 -0.00331 0.00000 -0.00819 -0.00819 2.09884 R5 2.44841 0.01818 0.02627 0.00979 0.03607 2.48448 R6 2.18105 0.00335 -0.00940 0.01753 0.00813 2.18918 R7 2.18105 0.00335 -0.00940 0.01753 0.00813 2.18918 A1 1.90090 0.00071 -0.00114 0.00542 0.00427 1.90518 A2 1.90090 0.00071 -0.00114 0.00542 0.00427 1.90518 A3 2.01725 -0.00248 -0.00034 -0.01319 -0.01352 2.00374 A4 1.86362 -0.00032 0.00211 -0.00237 -0.00028 1.86334 A5 1.88765 0.00075 0.00037 0.00266 0.00303 1.89068 A6 1.88765 0.00075 0.00037 0.00266 0.00303 1.89068 A7 1.98262 0.00232 -0.00531 0.01513 0.00979 1.99241 A8 1.79953 -0.00025 0.00777 -0.00914 -0.00126 1.79826 A9 1.79953 -0.00025 0.00777 -0.00914 -0.00126 1.79826 A10 2.04432 -0.00072 -0.00836 0.00944 0.00105 2.04537 A11 2.04432 -0.00072 -0.00836 0.00944 0.00105 2.04537 A12 1.75701 -0.00056 0.01030 -0.02252 -0.01175 1.74526 D1 -1.01317 -0.00020 -0.00063 -0.00156 -0.00220 -1.01537 D2 1.21701 0.00017 -0.00892 0.01323 0.00445 1.22146 D3 3.03984 -0.00058 0.00766 -0.01635 -0.00886 3.03098 D4 1.01317 0.00020 0.00063 0.00156 0.00220 1.01537 D5 -3.03984 0.00058 -0.00766 0.01635 0.00886 -3.03098 D6 -1.21701 -0.00017 0.00892 -0.01323 -0.00445 -1.22146 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.91141 0.00038 -0.00829 0.01479 0.00665 -0.90476 D9 0.91141 -0.00038 0.00829 -0.01479 -0.00665 0.90476 Item Value Threshold Converged? Maximum Force 0.018179 0.000450 NO RMS Force 0.003742 0.000300 NO Maximum Displacement 0.034064 0.001800 NO RMS Displacement 0.011205 0.001200 NO Predicted change in Energy=-4.340026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009697 0.000000 -0.004507 2 6 0 0.111308 0.000000 1.563583 3 8 0 1.348747 -0.000000 2.007721 4 1 0 -0.563874 0.887410 1.877706 5 1 0 -0.563874 -0.887410 1.877706 6 1 0 0.509596 0.884213 -0.407201 7 1 0 0.509596 -0.884213 -0.407201 8 1 0 -1.050747 0.000000 -0.391524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572752 0.000000 3 O 2.427845 1.314729 0.000000 4 H 2.153446 1.158464 2.112467 0.000000 5 H 2.153446 1.158464 2.112467 1.774819 0.000000 6 H 1.101663 2.196464 2.705153 2.524509 3.084118 7 H 1.101663 2.196464 2.705153 3.084118 2.524509 8 H 1.110661 2.274383 3.393221 2.484743 2.484743 6 7 8 6 H 0.000000 7 H 1.768427 0.000000 8 H 1.793530 1.793530 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973707 -0.699392 0.000000 2 6 0 0.000000 0.535697 -0.000000 3 8 0 -1.275149 0.215527 -0.000000 4 1 0 0.385892 1.172588 0.887410 5 1 0 0.385892 1.172588 -0.887410 6 1 0 0.766620 -1.323044 0.884213 7 1 0 0.766620 -1.323044 -0.884213 8 1 0 2.053926 -0.441138 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2140461 9.6540093 8.5299419 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.9964919947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.54D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000000 0.000000 -0.004353 Ang= -0.50 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') 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=2068275. 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) = -154.397476117 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0082 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 0.000463239 -0.000000000 -0.001120641 2 6 -0.000125343 0.000000000 -0.000011851 3 8 -0.002339744 0.000000000 -0.000656975 4 1 0.000694120 0.000678321 0.000129755 5 1 0.000694120 -0.000678321 0.000129755 6 1 -0.000118967 -0.000133955 0.000033469 7 1 -0.000118967 0.000133955 0.000033469 8 1 0.000851542 0.000000000 0.001463018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339744 RMS 0.000714195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424164 RMS 0.000694338 Search for a local minimum. Step number 4 out of a maximum of 38 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= -3.86D-04 DEPred=-4.34D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 1.1675D+00 1.4573D-01 Trust test= 8.90D-01 RLast= 4.86D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.05237 0.05369 0.05857 0.06391 Eigenvalues --- 0.14181 0.15949 0.16000 0.16000 0.17302 Eigenvalues --- 0.21232 0.26130 0.31521 0.33384 0.34135 Eigenvalues --- 0.34244 0.35399 0.56082 RFO step: Lambda=-4.61378110D-05 EMin= 5.05007770D-03 Quartic linear search produced a step of -0.08020. Iteration 1 RMS(Cart)= 0.00376428 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 3.39D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97207 -0.00049 -0.00075 -0.00034 -0.00109 2.97098 R2 2.08184 -0.00018 0.00005 -0.00062 -0.00057 2.08127 R3 2.08184 -0.00018 0.00005 -0.00062 -0.00057 2.08127 R4 2.09884 -0.00131 0.00066 -0.00362 -0.00296 2.09588 R5 2.48448 -0.00242 -0.00289 -0.00031 -0.00320 2.48128 R6 2.18918 0.00015 -0.00065 0.00169 0.00104 2.19022 R7 2.18918 0.00015 -0.00065 0.00169 0.00104 2.19022 A1 1.90518 0.00037 -0.00034 0.00217 0.00182 1.90700 A2 1.90518 0.00037 -0.00034 0.00217 0.00182 1.90700 A3 2.00374 -0.00167 0.00108 -0.01009 -0.00901 1.99473 A4 1.86334 -0.00005 0.00002 0.00184 0.00186 1.86520 A5 1.89068 0.00055 -0.00024 0.00234 0.00210 1.89278 A6 1.89068 0.00055 -0.00024 0.00234 0.00210 1.89278 A7 1.99241 -0.00001 -0.00079 0.00105 0.00027 1.99267 A8 1.79826 0.00024 0.00010 0.00072 0.00082 1.79908 A9 1.79826 0.00024 0.00010 0.00072 0.00082 1.79908 A10 2.04537 -0.00043 -0.00008 -0.00395 -0.00403 2.04134 A11 2.04537 -0.00043 -0.00008 -0.00395 -0.00403 2.04134 A12 1.74526 0.00059 0.00094 0.00672 0.00766 1.75292 D1 -1.01537 -0.00017 0.00018 -0.00232 -0.00214 -1.01751 D2 1.22146 -0.00056 -0.00036 -0.00612 -0.00647 1.21499 D3 3.03098 0.00021 0.00071 0.00148 0.00220 3.03317 D4 1.01537 0.00017 -0.00018 0.00232 0.00214 1.01751 D5 -3.03098 -0.00021 -0.00071 -0.00148 -0.00220 -3.03317 D6 -1.22146 0.00056 0.00036 0.00612 0.00647 -1.21499 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.90476 -0.00038 -0.00053 -0.00380 -0.00434 -0.90909 D9 0.90476 0.00038 0.00053 0.00380 0.00434 0.90909 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.013143 0.001800 NO RMS Displacement 0.003764 0.001200 NO Predicted change in Energy=-2.580379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007918 0.000000 -0.005313 2 6 0 0.109789 0.000000 1.562450 3 8 0 1.344591 -0.000000 2.008909 4 1 0 -0.562320 0.890679 1.875943 5 1 0 -0.562320 -0.890679 1.875943 6 1 0 0.509692 0.884581 -0.408540 7 1 0 0.509692 -0.884581 -0.408540 8 1 0 -1.050151 0.000000 -0.384569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572175 0.000000 3 O 2.426185 1.313036 0.000000 4 H 2.154019 1.159016 2.108862 0.000000 5 H 2.154019 1.159016 2.108862 1.781358 0.000000 6 H 1.101360 2.197090 2.706215 2.523511 3.085388 7 H 1.101360 2.197090 2.706215 3.085388 2.523511 8 H 1.109092 2.266350 3.385784 2.478146 2.478146 6 7 8 6 H 0.000000 7 H 1.769161 0.000000 8 H 1.793368 1.793368 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972955 -0.699918 0.000000 2 6 0 0.000000 0.535029 0.000000 3 8 0 -1.273694 0.216020 0.000000 4 1 0 0.382575 1.170359 0.890679 5 1 0 0.382575 1.170359 -0.890679 6 1 0 0.768656 -1.323435 0.884581 7 1 0 0.768656 -1.323435 -0.884581 8 1 0 2.049367 -0.432669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2532721 9.6661455 8.5451348 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.0477187340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.49D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000174 Ang= -0.02 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') Keep R1 ints in memory in symmetry-blocked form, NReq=2068275. 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) = -154.397507894 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0082 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 0.000042932 0.000000000 -0.000423139 2 6 0.000131960 -0.000000000 -0.000014335 3 8 -0.000439826 -0.000000000 -0.000027573 4 1 0.000058978 0.000034259 -0.000036972 5 1 0.000058978 -0.000034259 -0.000036972 6 1 -0.000044213 -0.000037062 0.000015511 7 1 -0.000044213 0.000037062 0.000015511 8 1 0.000235404 0.000000000 0.000507968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507968 RMS 0.000173846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615725 RMS 0.000185634 Search for a local minimum. Step number 5 out of a maximum of 38 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= -3.18D-05 DEPred=-2.58D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.1675D+00 5.6589D-02 Trust test= 1.23D+00 RLast= 1.89D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00505 0.05293 0.05380 0.05678 0.06619 Eigenvalues --- 0.11643 0.15419 0.16000 0.16000 0.16552 Eigenvalues --- 0.21443 0.26709 0.31495 0.33384 0.33868 Eigenvalues --- 0.34244 0.34958 0.53821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.11145842D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26912 -0.26912 Iteration 1 RMS(Cart)= 0.00266629 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97098 -0.00013 -0.00029 0.00032 0.00003 2.97101 R2 2.08127 -0.00006 -0.00015 -0.00009 -0.00025 2.08102 R3 2.08127 -0.00006 -0.00015 -0.00009 -0.00025 2.08102 R4 2.09588 -0.00039 -0.00080 -0.00088 -0.00168 2.09420 R5 2.48128 -0.00042 -0.00086 -0.00035 -0.00121 2.48007 R6 2.19022 -0.00002 0.00028 0.00046 0.00074 2.19096 R7 2.19022 -0.00002 0.00028 0.00046 0.00074 2.19096 A1 1.90700 0.00013 0.00049 0.00080 0.00129 1.90828 A2 1.90700 0.00013 0.00049 0.00080 0.00129 1.90828 A3 1.99473 -0.00062 -0.00242 -0.00355 -0.00598 1.98875 A4 1.86520 -0.00001 0.00050 0.00072 0.00122 1.86641 A5 1.89278 0.00020 0.00056 0.00075 0.00131 1.89409 A6 1.89278 0.00020 0.00056 0.00075 0.00131 1.89409 A7 1.99267 0.00023 0.00007 0.00223 0.00230 1.99497 A8 1.79908 -0.00009 0.00022 -0.00150 -0.00128 1.79780 A9 1.79908 -0.00009 0.00022 -0.00150 -0.00128 1.79780 A10 2.04134 -0.00007 -0.00108 0.00080 -0.00028 2.04106 A11 2.04134 -0.00007 -0.00108 0.00080 -0.00028 2.04106 A12 1.75292 0.00007 0.00206 -0.00163 0.00043 1.75335 D1 -1.01751 -0.00007 -0.00058 -0.00089 -0.00146 -1.01897 D2 1.21499 -0.00008 -0.00174 0.00044 -0.00131 1.21368 D3 3.03317 -0.00006 0.00059 -0.00221 -0.00162 3.03156 D4 1.01751 0.00007 0.00058 0.00089 0.00146 1.01897 D5 -3.03317 0.00006 -0.00059 0.00221 0.00162 -3.03156 D6 -1.21499 0.00008 0.00174 -0.00044 0.00131 -1.21368 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.90909 -0.00001 -0.00117 0.00132 0.00015 -0.90894 D9 0.90909 0.00001 0.00117 -0.00132 -0.00015 0.90894 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.010537 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-3.555821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006641 0.000000 -0.005861 2 6 0 0.110449 0.000000 1.561965 3 8 0 1.343442 0.000000 2.011527 4 1 0 -0.562460 0.891137 1.873878 5 1 0 -0.562460 -0.891137 1.873878 6 1 0 0.509433 0.884875 -0.410055 7 1 0 0.509433 -0.884875 -0.410055 8 1 0 -1.050140 0.000000 -0.378993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572192 0.000000 3 O 2.427463 1.312394 0.000000 4 H 2.153248 1.159406 2.108444 0.000000 5 H 2.153248 1.159406 2.108444 1.782275 0.000000 6 H 1.101230 2.197966 2.709729 2.522963 3.085372 7 H 1.101230 2.197966 2.709729 3.085372 2.522963 8 H 1.108205 2.261478 3.382872 2.471312 2.471312 6 7 8 6 H 0.000000 7 H 1.769750 0.000000 8 H 1.793386 1.793386 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972643 -0.701356 0.000000 2 6 0 0.000000 0.533858 0.000000 3 8 0 -1.273883 0.218263 0.000000 4 1 0 0.384037 1.168375 0.891137 5 1 0 0.384037 1.168375 -0.891137 6 1 0 0.770242 -1.324845 0.884875 7 1 0 0.770242 -1.324845 -0.884875 8 1 0 2.046650 -0.428176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3191182 9.6582482 8.5430177 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.0544267438 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.47D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000379 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') Keep R1 ints in memory in symmetry-blocked form, NReq=2068275. 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) = -154.397511624 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0082 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 0.000081523 0.000000000 0.000085798 2 6 -0.000112743 0.000000000 -0.000025305 3 8 0.000029648 0.000000000 0.000037340 4 1 0.000034184 -0.000073796 -0.000021162 5 1 0.000034184 0.000073796 -0.000021162 6 1 -0.000002951 0.000002808 -0.000029740 7 1 -0.000002951 -0.000002808 -0.000029740 8 1 -0.000060895 0.000000000 0.000003970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112743 RMS 0.000045315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082235 RMS 0.000033377 Search for a local minimum. Step number 6 out of a maximum of 38 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 6 DE= -3.73D-06 DEPred=-3.56D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-03 DXNew= 1.1675D+00 2.5336D-02 Trust test= 1.05D+00 RLast= 8.45D-03 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00505 0.05330 0.05369 0.05456 0.06581 Eigenvalues --- 0.11380 0.15288 0.16000 0.16000 0.16370 Eigenvalues --- 0.21675 0.26482 0.31974 0.33384 0.34241 Eigenvalues --- 0.34244 0.35284 0.54058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.51777569D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09520 -0.10501 0.00981 Iteration 1 RMS(Cart)= 0.00031238 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.29D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97101 -0.00003 0.00001 -0.00017 -0.00015 2.97086 R2 2.08102 0.00001 -0.00002 0.00004 0.00002 2.08105 R3 2.08102 0.00001 -0.00002 0.00004 0.00002 2.08105 R4 2.09420 0.00006 -0.00013 0.00026 0.00013 2.09433 R5 2.48007 0.00004 -0.00008 0.00019 0.00010 2.48017 R6 2.19096 -0.00008 0.00006 -0.00033 -0.00027 2.19069 R7 2.19096 -0.00008 0.00006 -0.00033 -0.00027 2.19069 A1 1.90828 0.00004 0.00010 0.00023 0.00034 1.90862 A2 1.90828 0.00004 0.00010 0.00023 0.00034 1.90862 A3 1.98875 -0.00005 -0.00048 -0.00009 -0.00057 1.98818 A4 1.86641 -0.00003 0.00010 -0.00011 -0.00002 1.86640 A5 1.89409 -0.00000 0.00010 -0.00014 -0.00003 1.89406 A6 1.89409 -0.00000 0.00010 -0.00014 -0.00003 1.89406 A7 1.99497 0.00005 0.00022 0.00008 0.00029 1.99527 A8 1.79780 -0.00001 -0.00013 0.00008 -0.00005 1.79775 A9 1.79780 -0.00001 -0.00013 0.00008 -0.00005 1.79775 A10 2.04106 -0.00001 0.00001 -0.00006 -0.00005 2.04101 A11 2.04106 -0.00001 0.00001 -0.00006 -0.00005 2.04101 A12 1.75335 -0.00001 -0.00003 -0.00010 -0.00013 1.75322 D1 -1.01897 -0.00001 -0.00012 -0.00006 -0.00018 -1.01916 D2 1.21368 0.00000 -0.00006 -0.00004 -0.00010 1.21358 D3 3.03156 -0.00002 -0.00018 -0.00009 -0.00027 3.03129 D4 1.01897 0.00001 0.00012 0.00006 0.00018 1.01916 D5 -3.03156 0.00002 0.00018 0.00009 0.00027 -3.03129 D6 -1.21368 -0.00000 0.00006 0.00004 0.00010 -1.21358 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.90894 0.00001 0.00006 0.00003 0.00009 -0.90885 D9 0.90894 -0.00001 -0.00006 -0.00003 -0.00009 0.90885 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-7.587199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5722 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1012 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1082 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3124 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1594 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.1594 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.3366 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3366 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.947 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 106.9376 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.5232 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.5232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3035 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 103.0062 -DE/DX = 0.0 ! ! A9 A(1,2,5) 103.0062 -DE/DX = 0.0 ! ! A10 A(3,2,4) 116.9441 -DE/DX = 0.0 ! ! A11 A(3,2,5) 116.9441 -DE/DX = 0.0 ! ! A12 A(4,2,5) 100.4594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3829 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 69.5387 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 173.6955 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.3829 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -173.6955 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -69.5387 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -52.0784 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 52.0784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006641 0.000000 -0.005861 2 6 0 0.110449 0.000000 1.561965 3 8 0 1.343442 0.000000 2.011527 4 1 0 -0.562460 0.891137 1.873878 5 1 0 -0.562460 -0.891137 1.873878 6 1 0 0.509433 0.884875 -0.410055 7 1 0 0.509433 -0.884875 -0.410055 8 1 0 -1.050140 0.000000 -0.378993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572192 0.000000 3 O 2.427463 1.312394 0.000000 4 H 2.153248 1.159406 2.108444 0.000000 5 H 2.153248 1.159406 2.108444 1.782275 0.000000 6 H 1.101230 2.197966 2.709729 2.522963 3.085372 7 H 1.101230 2.197966 2.709729 3.085372 2.522963 8 H 1.108205 2.261478 3.382872 2.471312 2.471312 6 7 8 6 H 0.000000 7 H 1.769750 0.000000 8 H 1.793386 1.793386 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972643 -0.701356 0.000000 2 6 0 -0.000000 0.533858 0.000000 3 8 0 -1.273883 0.218263 0.000000 4 1 0 0.384037 1.168375 0.891137 5 1 0 0.384037 1.168375 -0.891137 6 1 0 0.770242 -1.324845 0.884875 7 1 0 0.770242 -1.324845 -0.884875 8 1 0 2.046650 -0.428176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3191182 9.6582482 8.5430177 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.77389 -9.98245 -9.96427 -0.66356 -0.49379 Alpha occ. eigenvalues -- -0.33856 -0.21549 -0.20145 -0.13884 -0.12431 Alpha occ. eigenvalues -- -0.08968 0.06696 0.06928 Alpha virt. eigenvalues -- 0.29973 0.34566 0.35478 0.35628 0.40765 Alpha virt. eigenvalues -- 0.45863 0.49770 0.76382 0.76964 0.80746 Alpha virt. eigenvalues -- 0.87584 0.89345 0.90913 1.04594 1.05125 Alpha virt. eigenvalues -- 1.09649 1.10265 1.12866 1.16893 1.24551 Alpha virt. eigenvalues -- 1.33898 1.34474 1.59582 1.70768 1.74199 Alpha virt. eigenvalues -- 1.83214 1.99869 2.08518 2.12492 2.17062 Alpha virt. eigenvalues -- 2.25639 2.41189 2.41392 2.47888 2.50136 Alpha virt. eigenvalues -- 2.71268 2.82412 2.96763 3.16074 3.99293 Alpha virt. eigenvalues -- 4.36568 4.61584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.612435 0.267610 -0.102464 -0.103606 -0.103606 0.319795 2 C 0.267610 4.648871 0.478450 0.248834 0.248834 -0.020829 3 O -0.102464 0.478450 8.458167 -0.062648 -0.062648 0.010211 4 H -0.103606 0.248834 -0.062648 1.119376 -0.127095 -0.013012 5 H -0.103606 0.248834 -0.062648 -0.127095 1.119376 0.012445 6 H 0.319795 -0.020829 0.010211 -0.013012 0.012445 0.695453 7 H 0.319795 -0.020829 0.010211 0.012445 -0.013012 -0.044988 8 H 0.194610 -0.002204 0.005932 0.012906 0.012906 -0.030192 7 8 1 C 0.319795 0.194610 2 C -0.020829 -0.002204 3 O 0.010211 0.005932 4 H 0.012445 0.012906 5 H -0.013012 0.012906 6 H -0.044988 -0.030192 7 H 0.695453 -0.030192 8 H -0.030192 0.815553 Mulliken charges: 1 1 C -0.404568 2 C 0.151263 3 O -0.735210 4 H -0.087199 5 H -0.087199 6 H 0.071116 7 H 0.071116 8 H 0.020681 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241655 2 C -0.023135 3 O -0.735210 Electronic spatial extent (au): = 197.4275 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9670 Y= -1.1898 Z= -0.0000 Tot= 3.1967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5446 YY= -24.7536 ZZ= -23.1664 XY= 1.3126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3897 YY= 1.4013 ZZ= 2.9885 XY= 1.3126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1309 YYY= -1.7017 ZZZ= 0.0000 XYY= -3.9739 XXY= -0.2713 XXZ= 0.0000 XZZ= -2.6503 YZZ= -1.9867 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.3202 YYYY= -93.4537 ZZZZ= -42.0835 XXXY= 26.4435 XXXZ= 0.0000 YYYX= 21.8075 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9450 XXZZ= -32.1059 YYZZ= -23.7145 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.3771 N-N= 7.405442674385D+01 E-N=-5.158152275684D+02 KE= 1.531441093725D+02 Symmetry A' KE= 1.451994128026D+02 Symmetry A" KE= 7.944696569880D+00 B after Tr= -0.039119 0.000000 -0.040698 Rot= 0.999999 -0.000000 -0.001543 0.000000 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.57219176 B2=1.31239391 B3=1.15940596 B4=1.15940596 B5=1.10123037 B6=1.10123037 B7=1.10820478 A1=114.30346475 A2=103.00618336 A3=103.00618336 A4=109.33663028 A5=109.33663028 A6=113.94703664 D1=127.92156128 D2=-127.92156128 D3=-58.38289531 D4=58.38289531 D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H5O1(1-)\KDEGLOPPER\14-Aug -2023\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H5O(-1)-Ethox ide\\-1,1\C,-0.006640914,0.,-0.0058607671\C,0.110448675,0.,1.561964780 4\O,1.3434416414,0.,2.0115269207\H,-0.5624604944,0.8911373481,1.873877 6876\H,-0.5624604944,-0.8911373481,1.8738776876\H,0.5094326316,0.88487 4848,-0.4100549345\H,0.5094326316,-0.884874848,-0.4100549345\H,-1.0501 397464,0.,-0.3789934908\\Version=ES64L-G16RevC.01\State=1-A'\HF=-154.3 975116\RMSD=5.568e-09\RMSF=4.531e-05\Dipole=-0.7069357,0.,-1.0401778\Q uadrupole=-1.016907,2.2218473,-1.2049404,0.,-2.3617343,0.\PG=CS [SG(C2 H1O1),X(H4)]\\@ The archive entry for this job was punched. SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:44:25 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-1704971/61837/Gau-464277.chk" ------------------ C2H5O(-1)-Ethoxide ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.006640914,0.,-0.0058607671 C,0,0.110448675,0.,1.5619647804 O,0,1.3434416414,0.,2.0115269207 H,0,-0.5624604944,0.8911373481,1.8738776876 H,0,-0.5624604944,-0.8911373481,1.8738776876 H,0,0.5094326316,0.884874848,-0.4100549345 H,0,0.5094326316,-0.884874848,-0.4100549345 H,0,-1.0501397464,0.,-0.3789934908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5722 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1012 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1012 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1082 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3124 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1594 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1594 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.3366 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.3366 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 113.947 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 106.9376 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.5232 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.5232 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3035 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 103.0062 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 103.0062 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 116.9441 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 116.9441 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 100.4594 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.3829 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 69.5387 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 173.6955 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 58.3829 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) -173.6955 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -69.5387 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) -52.0784 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) 52.0784 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 -0.006641 0.000000 -0.005861 2 6 0 0.110449 0.000000 1.561965 3 8 0 1.343442 0.000000 2.011527 4 1 0 -0.562460 0.891137 1.873878 5 1 0 -0.562460 -0.891137 1.873878 6 1 0 0.509433 0.884875 -0.410055 7 1 0 0.509433 -0.884875 -0.410055 8 1 0 -1.050140 0.000000 -0.378993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572192 0.000000 3 O 2.427463 1.312394 0.000000 4 H 2.153248 1.159406 2.108444 0.000000 5 H 2.153248 1.159406 2.108444 1.782275 0.000000 6 H 1.101230 2.197966 2.709729 2.522963 3.085372 7 H 1.101230 2.197966 2.709729 3.085372 2.522963 8 H 1.108205 2.261478 3.382872 2.471312 2.471312 6 7 8 6 H 0.000000 7 H 1.769750 0.000000 8 H 1.793386 1.793386 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972643 -0.701356 0.000000 2 6 0 0.000000 0.533858 0.000000 3 8 0 -1.273883 0.218263 0.000000 4 1 0 0.384037 1.168375 0.891137 5 1 0 0.384037 1.168375 -0.891137 6 1 0 0.770242 -1.324845 0.884875 7 1 0 0.770242 -1.324845 -0.884875 8 1 0 2.046650 -0.428176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3191182 9.6582482 8.5430177 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.0544267438 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.47D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61837/Gau-464277.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') Keep R1 ints in memory in symmetry-blocked form, NReq=2068275. 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) = -154.397511624 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 55 NOA= 13 NOB= 13 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2072292. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.60D-15 4.76D-09 XBig12= 3.49D+01 2.98D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.60D-15 4.76D-09 XBig12= 5.79D+00 7.34D-01. 21 vectors produced by pass 2 Test12= 2.60D-15 4.76D-09 XBig12= 5.20D-02 6.16D-02. 21 vectors produced by pass 3 Test12= 2.60D-15 4.76D-09 XBig12= 1.26D-04 2.24D-03. 21 vectors produced by pass 4 Test12= 2.60D-15 4.76D-09 XBig12= 1.74D-07 8.43D-05. 12 vectors produced by pass 5 Test12= 2.60D-15 4.76D-09 XBig12= 1.05D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 2.60D-15 4.76D-09 XBig12= 4.60D-14 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 120 with 21 vectors. Isotropic polarizability for W= 0.000000 32.45 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.77389 -9.98245 -9.96427 -0.66356 -0.49379 Alpha occ. eigenvalues -- -0.33856 -0.21549 -0.20145 -0.13884 -0.12431 Alpha occ. eigenvalues -- -0.08968 0.06696 0.06928 Alpha virt. eigenvalues -- 0.29973 0.34566 0.35478 0.35628 0.40765 Alpha virt. eigenvalues -- 0.45863 0.49770 0.76382 0.76964 0.80746 Alpha virt. eigenvalues -- 0.87584 0.89345 0.90913 1.04594 1.05125 Alpha virt. eigenvalues -- 1.09649 1.10265 1.12866 1.16893 1.24551 Alpha virt. eigenvalues -- 1.33898 1.34474 1.59582 1.70768 1.74199 Alpha virt. eigenvalues -- 1.83214 1.99869 2.08518 2.12492 2.17062 Alpha virt. eigenvalues -- 2.25639 2.41189 2.41392 2.47888 2.50136 Alpha virt. eigenvalues -- 2.71268 2.82412 2.96763 3.16074 3.99293 Alpha virt. eigenvalues -- 4.36568 4.61584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.612435 0.267610 -0.102464 -0.103606 -0.103606 0.319795 2 C 0.267610 4.648871 0.478450 0.248834 0.248834 -0.020829 3 O -0.102464 0.478450 8.458167 -0.062648 -0.062648 0.010211 4 H -0.103606 0.248834 -0.062648 1.119375 -0.127095 -0.013012 5 H -0.103606 0.248834 -0.062648 -0.127095 1.119375 0.012445 6 H 0.319795 -0.020829 0.010211 -0.013012 0.012445 0.695453 7 H 0.319795 -0.020829 0.010211 0.012445 -0.013012 -0.044988 8 H 0.194610 -0.002204 0.005932 0.012906 0.012906 -0.030192 7 8 1 C 0.319795 0.194610 2 C -0.020829 -0.002204 3 O 0.010211 0.005932 4 H 0.012445 0.012906 5 H -0.013012 0.012906 6 H -0.044988 -0.030192 7 H 0.695453 -0.030192 8 H -0.030192 0.815553 Mulliken charges: 1 1 C -0.404569 2 C 0.151262 3 O -0.735210 4 H -0.087199 5 H -0.087199 6 H 0.071116 7 H 0.071116 8 H 0.020682 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241655 2 C -0.023135 3 O -0.735210 APT charges: 1 1 C 0.082107 2 C 1.031637 3 O -1.010557 4 H -0.365466 5 H -0.365466 6 H -0.103457 7 H -0.103457 8 H -0.165342 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.290149 2 C 0.300706 3 O -1.010557 Electronic spatial extent (au): = 197.4275 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9670 Y= -1.1898 Z= 0.0000 Tot= 3.1967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5446 YY= -24.7536 ZZ= -23.1664 XY= 1.3126 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3897 YY= 1.4013 ZZ= 2.9885 XY= 1.3126 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1309 YYY= -1.7017 ZZZ= 0.0000 XYY= -3.9739 XXY= -0.2713 XXZ= 0.0000 XZZ= -2.6503 YZZ= -1.9867 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.3202 YYYY= -93.4537 ZZZZ= -42.0835 XXXY= 26.4435 XXXZ= 0.0000 YYYX= 21.8075 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9450 XXZZ= -32.1059 YYZZ= -23.7145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.3771 N-N= 7.405442674385D+01 E-N=-5.158152294853D+02 KE= 1.531441100287D+02 Symmetry A' KE= 1.451994132622D+02 Symmetry A" KE= 7.944696766567D+00 Exact polarizability: 35.991 0.611 31.590 -0.000 0.000 29.776 Approx polarizability: 55.725 5.002 39.414 -0.000 -0.000 39.540 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1541 -5.1665 -0.0015 -0.0015 -0.0013 9.0756 Low frequencies --- 304.5130 414.7176 770.8714 Diagonal vibrational polarizability: 6.5012525 4.9546826 5.0518409 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 -- 304.5123 414.7176 770.8714 Red. masses -- 1.1305 2.6384 1.0745 Frc consts -- 0.0618 0.2674 0.3762 IR Inten -- 1.3716 6.6623 3.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.19 -0.06 0.00 -0.00 0.00 -0.05 2 6 0.00 0.00 -0.07 -0.08 -0.16 -0.00 0.00 -0.00 -0.05 3 8 0.00 -0.00 0.07 -0.15 0.18 0.00 0.00 0.00 0.02 4 1 0.06 0.08 -0.15 0.02 -0.20 -0.00 0.12 -0.40 0.21 5 1 -0.06 -0.08 -0.15 0.02 -0.20 0.00 -0.12 0.40 0.21 6 1 -0.45 -0.18 -0.24 0.52 -0.16 0.01 -0.22 0.43 0.19 7 1 0.45 0.18 -0.24 0.52 -0.16 -0.01 0.22 -0.43 0.19 8 1 -0.00 -0.00 0.58 0.05 0.44 0.00 -0.00 0.00 0.17 4 5 6 A' A' A" Frequencies -- 786.3140 1050.9281 1204.2868 Red. masses -- 2.3629 2.0089 1.7542 Frc consts -- 0.8608 1.3072 1.4989 IR Inten -- 20.0026 36.9174 11.5048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.15 0.00 -0.10 -0.16 0.00 -0.00 -0.00 -0.13 2 6 0.09 -0.20 0.00 -0.09 0.18 -0.00 -0.00 0.00 0.22 3 8 0.07 0.01 -0.00 0.10 -0.03 -0.00 0.00 -0.00 -0.06 4 1 0.22 -0.19 -0.01 0.00 0.17 0.01 0.26 0.42 -0.21 5 1 0.22 -0.19 0.01 0.00 0.17 -0.01 -0.26 -0.42 -0.21 6 1 0.09 0.09 0.03 0.43 -0.26 0.05 -0.16 0.35 0.10 7 1 0.09 0.09 -0.03 0.43 -0.26 -0.05 0.16 -0.35 0.10 8 1 -0.37 0.73 -0.00 -0.26 0.53 -0.00 0.00 0.00 0.19 7 8 9 A" A' A' Frequencies -- 1280.4036 1281.3259 1359.3232 Red. masses -- 1.0748 3.1982 1.2698 Frc consts -- 1.0382 3.0936 1.3824 IR Inten -- 14.1061 115.4978 0.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.04 0.01 0.00 0.09 -0.12 0.00 2 6 0.00 0.00 0.00 -0.25 -0.16 0.00 0.01 0.03 0.00 3 8 -0.00 -0.00 -0.04 0.26 0.10 -0.00 -0.02 -0.01 0.00 4 1 0.65 -0.17 -0.05 -0.58 0.05 0.11 0.04 -0.02 0.02 5 1 -0.65 0.17 -0.05 -0.58 0.05 -0.11 0.04 -0.02 -0.02 6 1 0.10 -0.18 -0.04 -0.23 0.07 -0.02 -0.40 0.33 0.17 7 1 -0.10 0.18 -0.04 -0.23 0.07 0.02 -0.40 0.33 -0.17 8 1 -0.00 0.00 -0.04 0.02 -0.01 -0.00 -0.13 0.60 -0.00 10 11 12 A' A" A' Frequencies -- 1438.5898 1491.9784 1511.3872 Red. masses -- 1.2949 1.0530 1.0823 Frc consts -- 1.5789 1.3810 1.4566 IR Inten -- 142.6185 0.2643 24.2270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.00 0.00 -0.06 -0.05 -0.04 -0.00 2 6 0.12 -0.08 -0.00 -0.00 0.00 -0.02 0.05 0.02 0.00 3 8 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 4 1 -0.34 0.55 -0.24 -0.01 -0.03 0.00 -0.24 -0.19 0.20 5 1 -0.34 0.55 0.24 0.01 0.03 0.00 -0.24 -0.19 -0.20 6 1 0.06 0.01 0.04 0.47 -0.01 0.06 0.28 0.38 0.34 7 1 0.06 0.01 -0.04 -0.47 0.01 0.06 0.28 0.38 -0.34 8 1 -0.05 0.07 0.00 0.00 0.00 0.74 0.03 -0.23 0.00 13 14 15 A' A" A' Frequencies -- 1560.8695 2284.7607 2421.6758 Red. masses -- 1.2067 1.0933 1.0411 Frc consts -- 1.7322 3.3627 3.5972 IR Inten -- 111.9480 712.8214 545.4971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 6 -0.12 -0.05 0.00 0.00 -0.00 -0.09 -0.01 -0.05 -0.00 3 8 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 4 1 0.42 0.23 -0.32 0.17 0.42 0.54 0.20 0.34 0.58 5 1 0.42 0.23 0.32 -0.17 -0.42 0.54 0.20 0.34 -0.58 6 1 0.11 0.27 0.22 0.00 0.02 -0.02 0.00 0.00 -0.00 7 1 0.11 0.27 -0.22 -0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 0.06 -0.24 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.00 16 17 18 A' A' A" Frequencies -- 2928.1990 3018.8517 3045.4715 Red. masses -- 1.0477 1.0820 1.1019 Frc consts -- 5.2930 5.8097 6.0215 IR Inten -- 156.7023 123.4775 123.3292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.00 0.05 0.07 0.00 0.00 0.00 -0.09 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.01 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.02 5 1 0.01 0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.02 6 1 -0.08 -0.16 0.24 -0.12 -0.35 0.54 -0.14 -0.40 0.56 7 1 -0.08 -0.16 -0.24 -0.12 -0.35 -0.54 0.14 0.40 0.56 8 1 0.87 0.25 -0.00 -0.37 -0.09 -0.00 -0.00 -0.00 -0.02 ------------------- - 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 Molecular mass: 45.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 47.097670 186.860098 211.253362 X 0.912669 0.408700 0.000000 Y -0.408700 0.912669 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83903 0.46352 0.41000 Rotational constants (GHZ): 38.31912 9.65825 8.54302 Zero-point vibrational energy 168401.1 (Joules/Mol) 40.24883 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.13 596.69 1109.11 1131.33 1512.05 (Kelvin) 1732.70 1842.22 1843.54 1955.76 2069.81 2146.62 2174.55 2245.74 3287.26 3484.25 4213.03 4343.45 4381.75 Zero-point correction= 0.064141 (Hartree/Particle) Thermal correction to Energy= 0.067953 Thermal correction to Enthalpy= 0.068897 Thermal correction to Gibbs Free Energy= 0.039208 Sum of electronic and zero-point Energies= -154.333371 Sum of electronic and thermal Energies= -154.329559 Sum of electronic and thermal Enthalpies= -154.328615 Sum of electronic and thermal Free Energies= -154.358304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.641 11.711 62.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.340 Rotational 0.889 2.981 22.146 Vibrational 40.863 5.750 2.999 Vibration 1 0.695 1.665 1.392 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.923715D-18 -18.034462 -41.525883 Total V=0 0.293858D+12 11.468137 26.406362 Vib (Bot) 0.503811D-29 -29.297733 -67.460522 Vib (Bot) 1 0.622933D+00 -0.205559 -0.473316 Vib (Bot) 2 0.425098D+00 -0.371511 -0.855437 Vib (V=0) 0.160275D+01 0.204867 0.471723 Vib (V=0) 1 0.129878D+01 0.113535 0.261424 Vib (V=0) 2 0.115628D+01 0.063064 0.145211 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118786D+08 7.074765 16.290249 Rotational 0.154350D+05 4.188505 9.644390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081506 -0.000000000 0.000085775 2 6 -0.000112799 0.000000000 -0.000025294 3 8 0.000029685 0.000000000 0.000037354 4 1 0.000034193 -0.000073803 -0.000021168 5 1 0.000034193 0.000073803 -0.000021168 6 1 -0.000002948 0.000002811 -0.000029739 7 1 -0.000002948 -0.000002811 -0.000029739 8 1 -0.000060883 -0.000000000 0.000003979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112799 RMS 0.000045320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082247 RMS 0.000033380 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 --- 0.00369 0.04437 0.04572 0.06384 0.07970 Eigenvalues --- 0.10749 0.11364 0.11943 0.14852 0.15713 Eigenvalues --- 0.19870 0.21566 0.24364 0.27055 0.31755 Eigenvalues --- 0.32320 0.33186 0.52375 Angle between quadratic step and forces= 32.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041159 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97101 -0.00003 0.00000 -0.00021 -0.00021 2.97080 R2 2.08102 0.00001 0.00000 0.00005 0.00005 2.08108 R3 2.08102 0.00001 0.00000 0.00005 0.00005 2.08108 R4 2.09420 0.00006 0.00000 0.00019 0.00019 2.09440 R5 2.48007 0.00004 0.00000 0.00013 0.00013 2.48020 R6 2.19096 -0.00008 0.00000 -0.00037 -0.00037 2.19059 R7 2.19096 -0.00008 0.00000 -0.00037 -0.00037 2.19059 A1 1.90828 0.00004 0.00000 0.00051 0.00051 1.90879 A2 1.90828 0.00004 0.00000 0.00051 0.00051 1.90879 A3 1.98875 -0.00005 0.00000 -0.00063 -0.00063 1.98812 A4 1.86641 -0.00003 0.00000 -0.00008 -0.00008 1.86634 A5 1.89409 -0.00000 0.00000 -0.00014 -0.00014 1.89394 A6 1.89409 -0.00000 0.00000 -0.00014 -0.00014 1.89394 A7 1.99497 0.00005 0.00000 0.00038 0.00038 1.99535 A8 1.79780 -0.00001 0.00000 -0.00014 -0.00014 1.79765 A9 1.79780 -0.00001 0.00000 -0.00014 -0.00014 1.79765 A10 2.04106 -0.00001 0.00000 -0.00001 -0.00001 2.04105 A11 2.04106 -0.00001 0.00000 -0.00001 -0.00001 2.04105 A12 1.75335 -0.00001 0.00000 -0.00015 -0.00015 1.75320 D1 -1.01897 -0.00001 0.00000 -0.00024 -0.00024 -1.01922 D2 1.21368 0.00000 0.00000 -0.00012 -0.00012 1.21356 D3 3.03156 -0.00002 0.00000 -0.00037 -0.00037 3.03119 D4 1.01897 0.00001 0.00000 0.00024 0.00024 1.01922 D5 -3.03156 0.00002 0.00000 0.00037 0.00037 -3.03119 D6 -1.21368 -0.00000 0.00000 0.00012 0.00012 -1.21356 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.90894 0.00001 0.00000 0.00012 0.00012 -0.90882 D9 0.90894 -0.00001 0.00000 -0.00012 -0.00012 0.90882 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.041950D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5722 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1012 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1082 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3124 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1594 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.1594 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.3366 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3366 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.947 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 106.9376 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.5232 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.5232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3035 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 103.0062 -DE/DX = 0.0 ! ! A9 A(1,2,5) 103.0062 -DE/DX = 0.0 ! ! A10 A(3,2,4) 116.9441 -DE/DX = 0.0 ! ! A11 A(3,2,5) 116.9441 -DE/DX = 0.0 ! ! A12 A(4,2,5) 100.4594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3829 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 69.5387 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 173.6955 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.3829 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -173.6955 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -69.5387 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -52.0784 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 52.0784 -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 0.125767D+01 0.319667D+01 0.106630D+02 x -0.706936D+00 -0.179685D+01 -0.599365D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.104018D+01 -0.264387D+01 -0.881899D+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 0.324520D+02 0.480889D+01 0.535062D+01 aniso 0.563565D+01 0.835117D+00 0.929193D+00 xx 0.351844D+02 0.521379D+01 0.580112D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.297758D+02 0.441231D+01 0.490936D+01 zx 0.180862D+01 0.268011D+00 0.298202D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.323959D+02 0.480058D+01 0.534136D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00415390 -0.00000000 0.01621408 6 -1.48652080 -0.00000000 -2.55856741 8 -0.03696716 -0.00000000 -4.57090857 1 -2.86955208 -1.68400553 -2.33129132 1 -2.86955208 1.68400553 -2.33129132 1 1.23177641 -1.67217112 0.09976084 1 1.23177641 1.67217112 0.09976084 1 -1.23872541 0.00000000 1.70781735 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125767D+01 0.319667D+01 0.106630D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125767D+01 0.319667D+01 0.106630D+02 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 0.324520D+02 0.480889D+01 0.535062D+01 aniso 0.563565D+01 0.835117D+00 0.929193D+00 xx 0.326217D+02 0.483404D+01 0.537859D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.297758D+02 0.441231D+01 0.490936D+01 zx -0.196209D+01 -0.290751D+00 -0.323504D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.349586D+02 0.518033D+01 0.576389D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H5O1(1-)\KDEGLOPPER\14-Aug -2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C2H5O(-1)-Ethoxide\\-1,1\C,-0.006640914,0.,-0.0058607671\C,0. 110448675,0.,1.5619647804\O,1.3434416414,0.,2.0115269207\H,-0.56246049 44,0.8911373481,1.8738776876\H,-0.5624604944,-0.8911373481,1.873877687 6\H,0.5094326316,0.884874848,-0.4100549345\H,0.5094326316,-0.884874848 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The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:44:44 2023.