Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198896/Gau-1541547.inp" -scrdir="/scratch/webmo-1704971/198896/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1541548. 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 21-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C2H5O ethoxy radical -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 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 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 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(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -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= 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 1 0 0.513831 0.889981 -0.363333 8 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 H 1.090000 2.163046 2.488748 2.488748 3.059760 8 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 6 O 0.000000 7 H 2.127933 0.000000 8 H 2.127933 1.779963 0.000000 Stoichiometry C2H5O(2) 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 -0.000000 0.580096 0.000000 2 6 0 1.092269 -0.505514 0.000000 3 1 0 2.074410 -0.032757 0.000000 4 1 0 0.987748 -1.126085 0.889981 5 1 0 0.987748 -1.126085 -0.889981 6 8 0 -1.351570 -0.070487 0.000000 7 1 0 0.104521 1.200667 0.889981 8 1 0 0.104521 1.200667 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8715390 9.3578958 8.1365629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 72.1577643563 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= 111 RedAO= T EigKep= 1.67D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: 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') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.415771236 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -19.18061 -10.23731 -10.17114 -0.99773 -0.75768 Alpha occ. eigenvalues -- -0.62580 -0.49639 -0.45748 -0.41138 -0.39924 Alpha occ. eigenvalues -- -0.38780 -0.35014 -0.29961 Alpha virt. eigenvalues -- 0.00395 0.02660 0.03712 0.03723 0.06584 Alpha virt. eigenvalues -- 0.07346 0.07875 0.12056 0.13517 0.14015 Alpha virt. eigenvalues -- 0.16409 0.16788 0.18410 0.21589 0.23020 Alpha virt. eigenvalues -- 0.24149 0.24405 0.26011 0.31370 0.38286 Alpha virt. eigenvalues -- 0.42550 0.43654 0.44869 0.48129 0.53262 Alpha virt. eigenvalues -- 0.56548 0.57229 0.60138 0.62183 0.66301 Alpha virt. eigenvalues -- 0.67742 0.69955 0.79441 0.86217 0.90276 Alpha virt. eigenvalues -- 0.96401 0.98988 1.01262 1.03972 1.08024 Alpha virt. eigenvalues -- 1.10977 1.17178 1.19675 1.23607 1.31582 Alpha virt. eigenvalues -- 1.44149 1.48051 1.48226 1.52230 1.52671 Alpha virt. eigenvalues -- 1.70371 1.70425 1.75118 1.78720 1.83242 Alpha virt. eigenvalues -- 1.96331 2.11787 2.12488 2.17989 2.18816 Alpha virt. eigenvalues -- 2.25758 2.33328 2.34416 2.39299 2.41979 Alpha virt. eigenvalues -- 2.43009 2.64691 2.65984 2.67656 2.73428 Alpha virt. eigenvalues -- 2.77858 3.09520 3.20575 3.20927 3.22567 Alpha virt. eigenvalues -- 3.30127 3.35937 3.38140 3.40637 3.44789 Alpha virt. eigenvalues -- 3.49543 3.52651 3.83920 4.18093 4.21550 Alpha virt. eigenvalues -- 4.23661 4.38590 4.90919 5.01318 5.32094 Alpha virt. eigenvalues -- 6.69516 6.70345 6.90877 6.96642 7.20317 Alpha virt. eigenvalues -- 23.84096 23.98271 49.83175 Beta occ. eigenvalues -- -19.15565 -10.23791 -10.17119 -0.93906 -0.74901 Beta occ. eigenvalues -- -0.61855 -0.47736 -0.44836 -0.40464 -0.37870 Beta occ. eigenvalues -- -0.37828 -0.27795 Beta virt. eigenvalues -- -0.15113 0.00438 0.02693 0.03765 0.03988 Beta virt. eigenvalues -- 0.06775 0.07372 0.07912 0.12142 0.13788 Beta virt. eigenvalues -- 0.14703 0.16928 0.17624 0.18629 0.21621 Beta virt. eigenvalues -- 0.23098 0.24562 0.25178 0.26248 0.31877 Beta virt. eigenvalues -- 0.38501 0.42667 0.43804 0.45324 0.48292 Beta virt. eigenvalues -- 0.53276 0.56821 0.57269 0.60358 0.62511 Beta virt. eigenvalues -- 0.66828 0.67800 0.70031 0.79471 0.86421 Beta virt. eigenvalues -- 0.90644 0.96564 0.99299 1.01963 1.08465 Beta virt. eigenvalues -- 1.09825 1.11978 1.18362 1.20033 1.23700 Beta virt. eigenvalues -- 1.32027 1.44186 1.50263 1.50630 1.56210 Beta virt. eigenvalues -- 1.56836 1.70682 1.71276 1.77108 1.78993 Beta virt. eigenvalues -- 1.83764 1.96891 2.12854 2.13796 2.18089 Beta virt. eigenvalues -- 2.19349 2.26408 2.33440 2.34968 2.39671 Beta virt. eigenvalues -- 2.42261 2.43947 2.64726 2.66256 2.68540 Beta virt. eigenvalues -- 2.73976 2.77876 3.09613 3.20782 3.20999 Beta virt. eigenvalues -- 3.22607 3.30075 3.36039 3.38089 3.40583 Beta virt. eigenvalues -- 3.44721 3.49441 3.52541 3.84293 4.18247 Beta virt. eigenvalues -- 4.21545 4.23731 4.38575 5.01851 5.03432 Beta virt. eigenvalues -- 5.34197 6.78837 6.80856 6.98474 7.00564 Beta virt. eigenvalues -- 7.24530 23.84035 23.98256 49.85734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892547 0.232615 -0.033470 -0.037118 -0.037118 0.213243 2 C 0.232615 5.047926 0.396382 0.415508 0.415508 -0.079852 3 H -0.033470 0.396382 0.579087 -0.028892 -0.028892 0.008199 4 H -0.037118 0.415508 -0.028892 0.556725 -0.026865 -0.003218 5 H -0.037118 0.415508 -0.028892 -0.026865 0.556725 -0.003218 6 O 0.213243 -0.079852 0.008199 -0.003218 -0.003218 8.155496 7 H 0.422927 -0.061791 -0.002196 -0.006166 0.006966 -0.024994 8 H 0.422927 -0.061791 -0.002196 0.006966 -0.006166 -0.024994 7 8 1 C 0.422927 0.422927 2 C -0.061791 -0.061791 3 H -0.002196 -0.002196 4 H -0.006166 0.006966 5 H 0.006966 -0.006166 6 O -0.024994 -0.024994 7 H 0.564886 -0.031442 8 H -0.031442 0.564886 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.075876 0.012556 -0.001117 0.000328 0.000328 -0.001388 2 C 0.012556 -0.008820 0.002259 -0.001562 -0.001562 -0.009203 3 H -0.001117 0.002259 -0.003339 0.000285 0.000285 -0.000333 4 H 0.000328 -0.001562 0.000285 0.002153 -0.001000 0.001815 5 H 0.000328 -0.001562 0.000285 -0.001000 0.002153 0.001815 6 O -0.001388 -0.009203 -0.000333 0.001815 0.001815 0.992574 7 H 0.009095 0.001488 -0.000008 -0.001717 0.000881 -0.013208 8 H 0.009095 0.001488 -0.000008 0.000881 -0.001717 -0.013208 7 8 1 C 0.009095 0.009095 2 C 0.001488 0.001488 3 H -0.000008 -0.000008 4 H -0.001717 0.000881 5 H 0.000881 -0.001717 6 O -0.013208 -0.013208 7 H 0.064132 -0.015123 8 H -0.015123 0.064132 Mulliken charges and spin densities: 1 2 1 C -0.076553 -0.046981 2 C -0.304506 -0.003355 3 H 0.111977 -0.001974 4 H 0.123061 0.001183 5 H 0.123061 0.001183 6 O -0.240662 0.958865 7 H 0.131810 0.045540 8 H 0.131810 0.045540 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.187067 0.044099 2 C 0.053594 -0.002964 6 O -0.240662 0.958865 Electronic spatial extent (au): = 188.3510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1046 Y= 0.9017 Z= 0.0000 Tot= 2.2896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8674 YY= -19.1400 ZZ= -18.1015 XY= 0.0978 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8311 YY= 0.8963 ZZ= 1.9348 XY= 0.0978 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1621 YYY= 1.2259 ZZZ= -0.0000 XYY= -0.6070 XXY= 0.3498 XXZ= -0.0000 XZZ= -2.0164 YZZ= 0.4877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.5539 YYYY= -64.1546 ZZZZ= -31.4858 XXXY= 15.4545 XXXZ= -0.0000 YYYX= 12.2024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -37.3324 XXZZ= -30.3402 YYZZ= -13.5715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.7626 N-N= 7.215776435627D+01 E-N=-5.054431772638D+02 KE= 1.536542416306D+02 Symmetry A' KE= 1.470306648333D+02 Symmetry A" KE= 6.623576797328D+00 Symmetry A' SP=-1.345630021307D-15 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02738 -30.78508 -10.98488 -10.26880 2 C(13) -0.00358 -4.02785 -1.43724 -1.34355 3 H(1) -0.00081 -3.60846 -1.28759 -1.20365 4 H(1) -0.00006 -0.24791 -0.08846 -0.08269 5 H(1) -0.00006 -0.24791 -0.08846 -0.08269 6 O(17) 0.05441 -32.98150 -11.76862 -11.00144 7 H(1) 0.02241 100.16699 35.74207 33.41211 8 H(1) 0.02241 100.16699 35.74207 33.41211 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001813 -0.024948 0.023135 2 Atom 0.013985 -0.005902 -0.008083 3 Atom 0.006887 -0.003545 -0.003342 4 Atom 0.008160 -0.003138 -0.005021 5 Atom 0.008160 -0.003138 -0.005021 6 Atom -1.841146 -1.873717 3.714863 7 Atom 0.003486 0.002487 -0.005973 8 Atom 0.003486 0.002487 -0.005973 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.018284 0.000000 0.000000 2 Atom -0.003950 0.000000 -0.000000 3 Atom -0.000979 -0.000000 0.000000 4 Atom -0.007073 0.004889 -0.002034 5 Atom -0.007073 -0.004889 0.002034 6 Atom 0.024285 0.000000 0.000000 7 Atom 0.013090 0.008148 0.011085 8 Atom 0.013090 -0.008148 -0.011085 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0342 -4.593 -1.639 -1.532 -0.4525 0.8918 -0.0000 1 C(13) Bbb 0.0111 1.488 0.531 0.496 0.8918 0.4525 -0.0000 Bcc 0.0231 3.104 1.108 1.036 0.0000 0.0000 1.0000 Baa -0.0081 -1.085 -0.387 -0.362 0.0000 0.0000 1.0000 2 C(13) Bbb -0.0067 -0.893 -0.319 -0.298 0.1880 0.9822 -0.0000 Bcc 0.0147 1.978 0.706 0.660 0.9822 -0.1880 0.0000 Baa -0.0036 -1.940 -0.692 -0.647 0.0926 0.9957 -0.0000 3 H(1) Bbb -0.0033 -1.783 -0.636 -0.595 0.0000 0.0000 1.0000 Bcc 0.0070 3.723 1.329 1.242 0.9957 -0.0926 -0.0000 Baa -0.0068 -3.643 -1.300 -1.215 -0.4800 -0.5381 0.6929 4 H(1) Bbb -0.0063 -3.349 -1.195 -1.117 0.1351 0.7350 0.6644 Bcc 0.0131 6.992 2.495 2.332 0.8668 -0.4125 0.2801 Baa -0.0068 -3.643 -1.300 -1.215 0.4800 0.5381 0.6929 5 H(1) Bbb -0.0063 -3.349 -1.195 -1.117 0.1351 0.7350 -0.6644 Bcc 0.0131 6.992 2.495 2.332 0.8668 -0.4125 -0.2801 Baa -1.8867 136.518 48.713 45.538 -0.4707 0.8823 -0.0000 6 O(17) Bbb -1.8282 132.287 47.203 44.126 0.8823 0.4707 -0.0000 Bcc 3.7149 -268.805 -95.916 -89.664 0.0000 0.0000 1.0000 Baa -0.0137 -7.298 -2.604 -2.434 0.0986 -0.6159 0.7817 7 H(1) Bbb -0.0089 -4.742 -1.692 -1.582 0.7716 -0.4487 -0.4509 Bcc 0.0226 12.040 4.296 4.016 0.6284 0.6476 0.4310 Baa -0.0137 -7.298 -2.604 -2.434 -0.0986 0.6159 0.7817 8 H(1) Bbb -0.0089 -4.742 -1.692 -1.582 0.7716 -0.4487 0.4509 Bcc 0.0226 12.040 4.296 4.016 0.6284 0.6476 -0.4310 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047755030 0.000000000 0.017105230 2 6 -0.000822723 0.000000000 -0.013342918 3 1 0.001563968 0.000000000 0.002944833 4 1 0.000337777 -0.000549877 0.002122292 5 1 0.000337777 0.000549877 0.002122292 6 8 0.052573226 0.000000000 0.008422040 7 1 -0.003117497 0.001558237 -0.009686884 8 1 -0.003117497 -0.001558237 -0.009686884 ------------------------------------------------------------------- Cartesian Forces: Max 0.052573226 RMS 0.015571932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052373556 RMS 0.011316728 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 --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.25337558D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04776569 RMS(Int)= 0.00199388 Iteration 2 RMS(Cart)= 0.00197690 RMS(Int)= 0.00083590 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00083589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083589 ClnCor: largest displacement from symmetrization is 4.50D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00615 0.00000 -0.02067 -0.02067 2.88951 R2 2.83459 -0.05237 0.00000 -0.15573 -0.15573 2.67886 R3 2.05980 0.00303 0.00000 0.00841 0.00841 2.06821 R4 2.05980 0.00303 0.00000 0.00841 0.00841 2.06821 R5 2.05980 0.00246 0.00000 0.00681 0.00681 2.06661 R6 2.05980 0.00010 0.00000 0.00027 0.00027 2.06008 R7 2.05980 0.00010 0.00000 0.00027 0.00027 2.06008 A1 1.91063 0.01465 0.00000 0.05610 0.05496 1.96559 A2 1.91063 0.00895 0.00000 0.05893 0.05688 1.96751 A3 1.91063 0.00895 0.00000 0.05893 0.05688 1.96751 A4 1.91063 -0.01252 0.00000 -0.07209 -0.07312 1.83751 A5 1.91063 -0.01252 0.00000 -0.07209 -0.07312 1.83751 A6 1.91063 -0.00750 0.00000 -0.02979 -0.03238 1.87825 A7 1.91063 0.00234 0.00000 0.01353 0.01344 1.92407 A8 1.91063 0.00228 0.00000 0.01319 0.01310 1.92373 A9 1.91063 0.00228 0.00000 0.01319 0.01310 1.92373 A10 1.91063 -0.00231 0.00000 -0.01339 -0.01348 1.89716 A11 1.91063 -0.00231 0.00000 -0.01339 -0.01348 1.89716 A12 1.91063 -0.00227 0.00000 -0.01315 -0.01324 1.89740 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00000 0.00000 -0.00003 -0.00003 -1.04723 D3 1.04720 0.00000 0.00000 0.00003 0.00003 1.04723 D4 -1.04720 -0.00089 0.00000 -0.01785 -0.01824 -1.06543 D5 1.04720 -0.00089 0.00000 -0.01788 -0.01826 1.02893 D6 -3.14159 -0.00088 0.00000 -0.01782 -0.01821 3.12339 D7 1.04720 0.00089 0.00000 0.01785 0.01824 1.06543 D8 3.14159 0.00088 0.00000 0.01782 0.01821 -3.12339 D9 -1.04720 0.00089 0.00000 0.01788 0.01826 -1.02893 Item Value Threshold Converged? Maximum Force 0.052374 0.000450 NO RMS Force 0.011317 0.000300 NO Maximum Displacement 0.173343 0.001800 NO RMS Displacement 0.047406 0.001200 NO Predicted change in Energy=-6.586122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011127 0.000000 0.020560 2 6 0 -0.003182 0.000000 1.549602 3 1 0 1.024839 0.000000 1.922621 4 1 0 -0.512667 0.885915 1.929069 5 1 0 -0.512667 -0.885915 1.929069 6 8 0 -1.322484 0.000000 -0.517869 7 1 0 0.475368 0.883265 -0.404859 8 1 0 0.475368 -0.883265 -0.404859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529063 0.000000 3 H 2.165886 1.093604 0.000000 4 H 2.163052 1.090145 1.774490 0.000000 5 H 2.163052 1.090145 1.774490 1.771831 0.000000 6 O 1.417590 2.452549 3.386136 2.725464 2.725464 7 H 1.094448 2.197518 2.549361 2.534451 3.090863 8 H 1.094448 2.197518 2.549361 3.090863 2.534451 6 7 8 6 O 0.000000 7 H 2.006290 0.000000 8 H 2.006290 1.766530 0.000000 Stoichiometry C2H5O(2) 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 -0.000000 0.542342 0.000000 2 6 0 1.069981 -0.549983 0.000000 3 1 0 2.067738 -0.102266 0.000000 4 1 0 0.968294 -1.177064 0.885915 5 1 0 0.968294 -1.177064 -0.885915 6 8 0 -1.316325 0.016176 0.000000 7 1 0 0.053195 1.186414 0.883265 8 1 0 0.053195 1.186414 -0.883265 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7746238 9.5312646 8.4099358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 73.5022560678 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= 111 RedAO= T EigKep= 1.61D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198896/Gau-1541548.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999804 -0.000000 0.000000 0.019777 Ang= 2.27 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.424056454 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032770867 -0.000000000 0.003113473 2 6 0.004600645 -0.000000000 -0.005718691 3 1 -0.000194540 -0.000000000 0.001204536 4 1 -0.000127984 0.000237637 0.000370115 5 1 -0.000127984 -0.000237637 0.000370115 6 8 0.019209953 0.000000000 0.005183082 7 1 0.004705389 0.001398047 -0.002261315 8 1 0.004705389 -0.001398047 -0.002261315 ------------------------------------------------------------------- Cartesian Forces: Max 0.032770867 RMS 0.008148889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019738761 RMS 0.004233008 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= -8.29D-03 DEPred=-6.59D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6515D-01 Trust test= 1.26D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05197 0.05579 0.05579 0.05678 Eigenvalues --- 0.15668 0.16000 0.16000 0.16000 0.17073 Eigenvalues --- 0.19435 0.24701 0.28736 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.35211 RFO step: Lambda=-2.02518033D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.32132. Iteration 1 RMS(Cart)= 0.01922687 RMS(Int)= 0.00089509 Iteration 2 RMS(Cart)= 0.00096533 RMS(Int)= 0.00056698 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00056698 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88951 -0.00375 -0.00664 -0.01296 -0.01960 2.86991 R2 2.67886 -0.01974 -0.05004 -0.04876 -0.09880 2.58006 R3 2.06821 0.00410 0.00270 0.01380 0.01650 2.08471 R4 2.06821 0.00410 0.00270 0.01380 0.01650 2.08471 R5 2.06661 0.00023 0.00219 -0.00048 0.00171 2.06832 R6 2.06008 0.00038 0.00009 0.00138 0.00147 2.06155 R7 2.06008 0.00038 0.00009 0.00138 0.00147 2.06155 A1 1.96559 0.00539 0.01766 0.03495 0.05173 2.01732 A2 1.96751 -0.00051 0.01828 -0.02621 -0.00930 1.95822 A3 1.96751 -0.00051 0.01828 -0.02621 -0.00930 1.95822 A4 1.83751 -0.00119 -0.02350 0.03538 0.01112 1.84863 A5 1.83751 -0.00119 -0.02350 0.03538 0.01112 1.84863 A6 1.87825 -0.00231 -0.01041 -0.04869 -0.06081 1.81744 A7 1.92407 0.00169 0.00432 0.01173 0.01599 1.94006 A8 1.92373 0.00001 0.00421 -0.00388 0.00028 1.92402 A9 1.92373 0.00001 0.00421 -0.00388 0.00028 1.92402 A10 1.89716 -0.00076 -0.00433 -0.00148 -0.00587 1.89129 A11 1.89716 -0.00076 -0.00433 -0.00148 -0.00587 1.89129 A12 1.89740 -0.00023 -0.00425 -0.00110 -0.00539 1.89201 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04723 0.00014 -0.00001 0.00316 0.00316 -1.04406 D3 1.04723 -0.00014 0.00001 -0.00316 -0.00316 1.04406 D4 -1.06543 0.00192 -0.00586 0.05204 0.04592 -1.01951 D5 1.02893 0.00206 -0.00587 0.05521 0.04909 1.07802 D6 3.12339 0.00178 -0.00585 0.04888 0.04276 -3.11704 D7 1.06543 -0.00192 0.00586 -0.05204 -0.04592 1.01951 D8 -3.12339 -0.00178 0.00585 -0.04888 -0.04276 3.11704 D9 -1.02893 -0.00206 0.00587 -0.05521 -0.04909 -1.07802 Item Value Threshold Converged? Maximum Force 0.019739 0.000450 NO RMS Force 0.004233 0.000300 NO Maximum Displacement 0.067862 0.001800 NO RMS Displacement 0.019118 0.001200 NO Predicted change in Energy=-1.676714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047038 0.000000 0.027432 2 6 0 -0.005278 0.000000 1.545549 3 1 0 1.025931 0.000000 1.912369 4 1 0 -0.509271 0.884834 1.936929 5 1 0 -0.509271 -0.884834 1.936929 6 8 0 -1.294229 0.000000 -0.528070 7 1 0 0.476302 0.870097 -0.403903 8 1 0 0.476302 -0.870097 -0.403903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518692 0.000000 3 H 2.168928 1.094508 0.000000 4 H 2.154709 1.090925 1.772111 0.000000 5 H 2.154709 1.090925 1.772111 1.769668 0.000000 6 O 1.365308 2.441575 3.367325 2.734101 2.734101 7 H 1.103179 2.188459 2.534615 2.539894 3.087171 8 H 1.103179 2.188459 2.534615 3.087171 2.539894 6 7 8 6 O 0.000000 7 H 1.976680 0.000000 8 H 1.976680 1.740194 0.000000 Stoichiometry C2H5O(2) 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 -0.000000 0.510928 0.000000 2 6 0 1.045096 -0.590979 0.000000 3 1 0 2.057548 -0.175180 0.000000 4 1 0 0.931439 -1.218887 0.884834 5 1 0 0.931439 -1.218887 -0.884834 6 8 0 -1.299217 0.091284 0.000000 7 1 0 0.101368 1.181494 0.870097 8 1 0 0.101368 1.181494 -0.870097 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0299079 9.5989842 8.5561668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 74.3568398754 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= 111 RedAO= T EigKep= 1.55D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198896/Gau-1541548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.000000 0.000000 0.021966 Ang= 2.52 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.425713446 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003884404 0.000000000 -0.000318261 2 6 0.001335041 -0.000000000 0.001949721 3 1 -0.000526375 -0.000000000 -0.000566555 4 1 -0.000248008 0.000152744 0.000528147 5 1 -0.000248008 -0.000152744 0.000528147 6 8 -0.003245090 0.000000000 -0.000610126 7 1 0.003408422 0.000893581 -0.000755536 8 1 0.003408422 -0.000893581 -0.000755536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884404 RMS 0.001567581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212870 RMS 0.001243255 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= -1.66D-03 DEPred=-1.68D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2442D-01 Trust test= 9.88D-01 RLast= 1.75D-01 DXMaxT set to 5.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04678 0.04756 0.05469 0.05577 Eigenvalues --- 0.15918 0.16000 0.16000 0.16099 0.17472 Eigenvalues --- 0.22249 0.27558 0.29255 0.34805 0.34813 Eigenvalues --- 0.34813 0.34813 0.37824 RFO step: Lambda=-2.24395617D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.01704. Iteration 1 RMS(Cart)= 0.00804290 RMS(Int)= 0.00008583 Iteration 2 RMS(Cart)= 0.00007324 RMS(Int)= 0.00004077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86991 0.00245 -0.00033 0.00743 0.00710 2.87701 R2 2.58006 0.00321 -0.00168 0.00259 0.00091 2.58096 R3 2.08471 0.00262 0.00028 0.00757 0.00785 2.09256 R4 2.08471 0.00262 0.00028 0.00757 0.00785 2.09256 R5 2.06832 -0.00069 0.00003 -0.00158 -0.00155 2.06677 R6 2.06155 0.00043 0.00003 0.00119 0.00122 2.06277 R7 2.06155 0.00043 0.00003 0.00119 0.00122 2.06277 A1 2.01732 -0.00048 0.00088 0.00555 0.00640 2.02372 A2 1.95822 -0.00050 -0.00016 -0.00353 -0.00378 1.95444 A3 1.95822 -0.00050 -0.00016 -0.00353 -0.00378 1.95444 A4 1.84863 0.00130 0.00019 0.01095 0.01111 1.85974 A5 1.84863 0.00130 0.00019 0.01095 0.01111 1.85974 A6 1.81744 -0.00103 -0.00104 -0.02190 -0.02309 1.79436 A7 1.94006 -0.00071 0.00027 -0.00413 -0.00385 1.93621 A8 1.92402 0.00057 0.00000 0.00431 0.00431 1.92833 A9 1.92402 0.00057 0.00000 0.00431 0.00431 1.92833 A10 1.89129 0.00003 -0.00010 -0.00083 -0.00092 1.89037 A11 1.89129 0.00003 -0.00010 -0.00083 -0.00092 1.89037 A12 1.89201 -0.00051 -0.00009 -0.00301 -0.00312 1.88889 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04406 -0.00005 0.00005 -0.00087 -0.00082 -1.04488 D3 1.04406 0.00005 -0.00005 0.00087 0.00082 1.04488 D4 -1.01951 0.00098 0.00078 0.01622 0.01697 -1.00253 D5 1.07802 0.00094 0.00084 0.01536 0.01616 1.09418 D6 -3.11704 0.00103 0.00073 0.01709 0.01779 -3.09925 D7 1.01951 -0.00098 -0.00078 -0.01622 -0.01697 1.00253 D8 3.11704 -0.00103 -0.00073 -0.01709 -0.01779 3.09925 D9 -1.07802 -0.00094 -0.00084 -0.01536 -0.01616 -1.09418 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.016108 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-1.139592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054745 0.000000 0.025518 2 6 0 -0.007809 0.000000 1.547241 3 1 0 1.025233 0.000000 1.906375 4 1 0 -0.509109 0.884359 1.944896 5 1 0 -0.509109 -0.884359 1.944896 6 8 0 -1.300666 0.000000 -0.533997 7 1 0 0.484826 0.865458 -0.405798 8 1 0 0.484826 -0.865458 -0.405798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522446 0.000000 3 H 2.168865 1.093688 0.000000 4 H 2.161608 1.091569 1.771378 0.000000 5 H 2.161608 1.091569 1.771378 1.768719 0.000000 6 O 1.365788 2.450108 3.371234 2.748375 2.748375 7 H 1.107334 2.192275 2.527292 2.552259 3.094436 8 H 1.107334 2.192275 2.527292 3.094436 2.552259 6 7 8 6 O 0.000000 7 H 1.988324 0.000000 8 H 1.988324 1.730917 0.000000 Stoichiometry C2H5O(2) 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 -0.000000 0.508516 0.000000 2 6 0 1.044819 -0.598821 0.000000 3 1 0 2.055987 -0.182057 0.000000 4 1 0 0.933626 -1.228953 0.884359 5 1 0 0.933626 -1.228953 -0.884359 6 8 0 -1.303392 0.100417 0.000000 7 1 0 0.117491 1.189226 0.865458 8 1 0 0.117491 1.189226 -0.865458 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0048700 9.5400824 8.5030745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 74.2036641871 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= 111 RedAO= T EigKep= 1.57D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198896/Gau-1541548.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 0.002892 Ang= 0.33 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.425849884 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112665 0.000000000 -0.000688975 2 6 0.000173900 0.000000000 0.000656302 3 1 -0.000063118 -0.000000000 -0.000391704 4 1 -0.000080291 0.000008647 -0.000047799 5 1 -0.000080291 -0.000008647 -0.000047799 6 8 -0.000382658 0.000000000 0.000302706 7 1 0.000772562 0.000105671 0.000108635 8 1 0.000772562 -0.000105671 0.000108635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112665 RMS 0.000399292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598555 RMS 0.000279793 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= -1.36D-04 DEPred=-1.14D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.8197D-01 1.5947D-01 Trust test= 1.20D+00 RLast= 5.32D-02 DXMaxT set to 5.24D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.03923 0.04667 0.05476 0.05537 Eigenvalues --- 0.15827 0.16000 0.16000 0.16084 0.17334 Eigenvalues --- 0.21903 0.27342 0.29445 0.34804 0.34809 Eigenvalues --- 0.34813 0.34813 0.36695 RFO step: Lambda=-8.29228507D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.25927. Iteration 1 RMS(Cart)= 0.00297014 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001581 ClnCor: largest displacement from symmetrization is 4.44D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87701 0.00017 0.00184 -0.00127 0.00057 2.87758 R2 2.58096 0.00023 0.00023 -0.00233 -0.00209 2.57887 R3 2.09256 0.00042 0.00204 -0.00008 0.00195 2.09451 R4 2.09256 0.00042 0.00204 -0.00008 0.00195 2.09451 R5 2.06677 -0.00019 -0.00040 -0.00020 -0.00061 2.06616 R6 2.06277 0.00003 0.00032 -0.00017 0.00014 2.06291 R7 2.06277 0.00003 0.00032 -0.00017 0.00014 2.06291 A1 2.02372 -0.00043 0.00166 -0.00114 0.00051 2.02423 A2 1.95444 -0.00031 -0.00098 -0.00186 -0.00287 1.95157 A3 1.95444 -0.00031 -0.00098 -0.00186 -0.00287 1.95157 A4 1.85974 0.00060 0.00288 0.00282 0.00570 1.86544 A5 1.85974 0.00060 0.00288 0.00282 0.00570 1.86544 A6 1.79436 -0.00005 -0.00599 -0.00035 -0.00640 1.78796 A7 1.93621 -0.00048 -0.00100 -0.00281 -0.00381 1.93240 A8 1.92833 0.00000 0.00112 -0.00063 0.00049 1.92882 A9 1.92833 0.00000 0.00112 -0.00063 0.00049 1.92882 A10 1.89037 0.00023 -0.00024 0.00166 0.00142 1.89179 A11 1.89037 0.00023 -0.00024 0.00166 0.00142 1.89179 A12 1.88889 0.00002 -0.00081 0.00093 0.00011 1.88901 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04488 -0.00002 -0.00021 -0.00017 -0.00039 -1.04527 D3 1.04488 0.00002 0.00021 0.00017 0.00039 1.04527 D4 -1.00253 0.00022 0.00440 0.00140 0.00578 -0.99675 D5 1.09418 0.00021 0.00419 0.00122 0.00540 1.09957 D6 -3.09925 0.00024 0.00461 0.00157 0.00617 -3.09308 D7 1.00253 -0.00022 -0.00440 -0.00140 -0.00578 0.99675 D8 3.09925 -0.00024 -0.00461 -0.00157 -0.00617 3.09308 D9 -1.09418 -0.00021 -0.00419 -0.00122 -0.00540 -1.09957 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.009511 0.001800 NO RMS Displacement 0.002973 0.001200 NO Predicted change in Energy=-1.011782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057351 0.000000 0.025181 2 6 0 -0.009056 0.000000 1.547164 3 1 0 1.025357 0.000000 1.901342 4 1 0 -0.509588 0.884458 1.945776 5 1 0 -0.509588 -0.884458 1.945776 6 8 0 -1.302473 0.000000 -0.533412 7 1 0 0.488073 0.864050 -0.404247 8 1 0 0.488073 -0.864050 -0.404247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522749 0.000000 3 H 2.166157 1.093367 0.000000 4 H 2.162283 1.091645 1.772087 0.000000 5 H 2.162283 1.091645 1.772087 1.768915 0.000000 6 O 1.364680 2.449842 3.368504 2.749055 2.749055 7 H 1.108368 2.191284 2.520118 2.553106 3.094384 8 H 1.108368 2.191284 2.520118 3.094384 2.553106 6 7 8 6 O 0.000000 7 H 1.992315 0.000000 8 H 1.992315 1.728100 0.000000 Stoichiometry C2H5O(2) 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 0.000000 0.507949 0.000000 2 6 0 1.043234 -0.601299 0.000000 3 1 0 2.053191 -0.182446 0.000000 4 1 0 0.931670 -1.231360 0.884458 5 1 0 0.931670 -1.231360 -0.884458 6 8 0 -1.303200 0.102953 0.000000 7 1 0 0.124835 1.190820 0.864050 8 1 0 0.124835 1.190820 -0.864050 --------------------------------------------------------------------- Rotational constants (GHZ): 39.9792901 9.5445892 8.5041920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 74.2077272163 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= 111 RedAO= T EigKep= 1.57D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198896/Gau-1541548.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001055 Ang= 0.12 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.425859924 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076653 0.000000000 -0.000281666 2 6 0.000049219 -0.000000000 0.000356450 3 1 0.000024214 0.000000000 -0.000004527 4 1 0.000005146 -0.000023854 -0.000052820 5 1 0.000005146 0.000023854 -0.000052820 6 8 -0.000091204 0.000000000 -0.000082370 7 1 -0.000034586 -0.000013618 0.000058876 8 1 -0.000034586 0.000013618 0.000058876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356450 RMS 0.000101421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248791 RMS 0.000063168 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= -1.00D-05 DEPred=-1.01D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.8197D-01 5.6591D-02 Trust test= 9.92D-01 RLast= 1.89D-02 DXMaxT set to 5.24D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.03972 0.04654 0.05498 0.05543 Eigenvalues --- 0.15542 0.16000 0.16000 0.16071 0.16863 Eigenvalues --- 0.21954 0.27236 0.29946 0.34754 0.34813 Eigenvalues --- 0.34813 0.34837 0.36829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.47052504D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98716 0.01284 Iteration 1 RMS(Cart)= 0.00026691 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87758 0.00025 -0.00001 0.00086 0.00085 2.87843 R2 2.57887 0.00012 0.00003 0.00042 0.00045 2.57932 R3 2.09451 -0.00005 -0.00003 -0.00015 -0.00018 2.09434 R4 2.09451 -0.00005 -0.00003 -0.00015 -0.00018 2.09434 R5 2.06616 0.00002 0.00001 0.00005 0.00006 2.06622 R6 2.06291 -0.00004 -0.00000 -0.00012 -0.00012 2.06279 R7 2.06291 -0.00004 -0.00000 -0.00012 -0.00012 2.06279 A1 2.02423 0.00009 -0.00001 0.00029 0.00028 2.02451 A2 1.95157 -0.00006 0.00004 -0.00039 -0.00035 1.95122 A3 1.95157 -0.00006 0.00004 -0.00039 -0.00035 1.95122 A4 1.86544 -0.00001 -0.00007 0.00007 -0.00000 1.86543 A5 1.86544 -0.00001 -0.00007 0.00007 -0.00000 1.86543 A6 1.78796 0.00006 0.00008 0.00038 0.00047 1.78842 A7 1.93240 0.00000 0.00005 -0.00004 0.00001 1.93241 A8 1.92882 -0.00005 -0.00001 -0.00033 -0.00033 1.92848 A9 1.92882 -0.00005 -0.00001 -0.00033 -0.00033 1.92848 A10 1.89179 0.00003 -0.00002 0.00027 0.00026 1.89204 A11 1.89179 0.00003 -0.00002 0.00027 0.00026 1.89204 A12 1.88901 0.00004 -0.00000 0.00017 0.00017 1.88918 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04527 0.00001 0.00000 0.00011 0.00011 -1.04516 D3 1.04527 -0.00001 -0.00000 -0.00011 -0.00011 1.04516 D4 -0.99675 0.00000 -0.00007 -0.00000 -0.00007 -0.99683 D5 1.09957 0.00001 -0.00007 0.00010 0.00004 1.09961 D6 -3.09308 -0.00000 -0.00008 -0.00011 -0.00019 -3.09327 D7 0.99675 -0.00000 0.00007 0.00000 0.00007 0.99683 D8 3.09308 0.00000 0.00008 0.00011 0.00019 3.09327 D9 -1.09957 -0.00001 0.00007 -0.00010 -0.00004 -1.09961 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.235224D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3647 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1084 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.1084 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9797 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 111.8168 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 111.8168 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 106.8817 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.8817 -DE/DX = 0.0 ! ! A6 A(7,1,8) 102.4424 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 110.7185 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5131 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5131 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3913 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3913 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2322 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8893 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8893 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -57.1098 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 63.0009 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -177.2204 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 57.1098 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 177.2204 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -63.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057351 0.000000 0.025181 2 6 0 -0.009056 0.000000 1.547164 3 1 0 1.025357 0.000000 1.901342 4 1 0 -0.509588 0.884458 1.945776 5 1 0 -0.509588 -0.884458 1.945776 6 8 0 -1.302473 0.000000 -0.533412 7 1 0 0.488073 0.864050 -0.404247 8 1 0 0.488073 -0.864050 -0.404247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522749 0.000000 3 H 2.166157 1.093367 0.000000 4 H 2.162283 1.091645 1.772087 0.000000 5 H 2.162283 1.091645 1.772087 1.768915 0.000000 6 O 1.364680 2.449842 3.368504 2.749055 2.749055 7 H 1.108368 2.191284 2.520118 2.553106 3.094384 8 H 1.108368 2.191284 2.520118 3.094384 2.553106 6 7 8 6 O 0.000000 7 H 1.992315 0.000000 8 H 1.992315 1.728100 0.000000 Stoichiometry C2H5O(2) 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 0.000000 0.507949 -0.000000 2 6 0 1.043234 -0.601299 -0.000000 3 1 0 2.053191 -0.182446 -0.000000 4 1 0 0.931670 -1.231360 0.884458 5 1 0 0.931670 -1.231360 -0.884458 6 8 0 -1.303200 0.102953 0.000000 7 1 0 0.124835 1.190820 0.864050 8 1 0 0.124835 1.190820 -0.864050 --------------------------------------------------------------------- Rotational constants (GHZ): 39.9792901 9.5445892 8.5041920 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -19.16981 -10.23561 -10.17008 -1.03600 -0.75414 Alpha occ. eigenvalues -- -0.62466 -0.50439 -0.46936 -0.43232 -0.40095 Alpha occ. eigenvalues -- -0.39255 -0.32687 -0.29324 Alpha virt. eigenvalues -- 0.00350 0.02487 0.03702 0.04310 0.07145 Alpha virt. eigenvalues -- 0.07350 0.07803 0.12267 0.14201 0.14314 Alpha virt. eigenvalues -- 0.15640 0.17153 0.22284 0.22682 0.23908 Alpha virt. eigenvalues -- 0.24067 0.24395 0.26938 0.31734 0.37830 Alpha virt. eigenvalues -- 0.42639 0.44630 0.45243 0.50129 0.55042 Alpha virt. eigenvalues -- 0.56508 0.57280 0.58059 0.62415 0.67911 Alpha virt. eigenvalues -- 0.69523 0.70833 0.79215 0.86611 0.87863 Alpha virt. eigenvalues -- 0.94754 0.98358 0.99810 1.04493 1.08949 Alpha virt. eigenvalues -- 1.11645 1.16831 1.19003 1.25106 1.32983 Alpha virt. eigenvalues -- 1.44730 1.50818 1.53370 1.54039 1.58265 Alpha virt. eigenvalues -- 1.69771 1.72603 1.74711 1.81213 1.87992 Alpha virt. eigenvalues -- 2.03649 2.09381 2.15859 2.18449 2.21107 Alpha virt. eigenvalues -- 2.30057 2.34120 2.35722 2.43003 2.45026 Alpha virt. eigenvalues -- 2.49136 2.63340 2.63921 2.69736 2.71049 Alpha virt. eigenvalues -- 2.78015 3.13980 3.21390 3.23282 3.28072 Alpha virt. eigenvalues -- 3.28506 3.33858 3.37730 3.42316 3.45317 Alpha virt. eigenvalues -- 3.48203 3.52879 3.84969 4.13885 4.21570 Alpha virt. eigenvalues -- 4.21800 4.43633 4.93509 5.03482 5.63238 Alpha virt. eigenvalues -- 6.72454 6.73074 6.96603 7.03064 7.18371 Alpha virt. eigenvalues -- 23.89064 24.00996 49.84717 Beta occ. eigenvalues -- -19.14666 -10.23613 -10.17018 -0.98614 -0.74615 Beta occ. eigenvalues -- -0.61205 -0.47417 -0.45833 -0.42326 -0.38628 Beta occ. eigenvalues -- -0.37763 -0.27323 Beta virt. eigenvalues -- -0.14891 0.00420 0.02543 0.03782 0.04453 Beta virt. eigenvalues -- 0.07262 0.07385 0.07853 0.12347 0.14334 Beta virt. eigenvalues -- 0.14784 0.16857 0.17375 0.22342 0.22904 Beta virt. eigenvalues -- 0.24362 0.24742 0.25041 0.27231 0.32164 Beta virt. eigenvalues -- 0.38143 0.42748 0.44863 0.45722 0.50361 Beta virt. eigenvalues -- 0.55348 0.56836 0.57328 0.58475 0.63176 Beta virt. eigenvalues -- 0.67961 0.70320 0.70943 0.79266 0.86825 Beta virt. eigenvalues -- 0.88369 0.94952 0.98887 1.00454 1.09644 Beta virt. eigenvalues -- 1.09867 1.12005 1.17934 1.19719 1.25174 Beta virt. eigenvalues -- 1.33482 1.44744 1.52819 1.55704 1.58035 Beta virt. eigenvalues -- 1.61825 1.70031 1.73173 1.77107 1.81851 Beta virt. eigenvalues -- 1.88281 2.04815 2.10094 2.16405 2.19059 Beta virt. eigenvalues -- 2.22141 2.30742 2.34875 2.36361 2.43893 Beta virt. eigenvalues -- 2.45412 2.50273 2.64096 2.64416 2.70547 Beta virt. eigenvalues -- 2.72105 2.78047 3.14206 3.21484 3.23337 Beta virt. eigenvalues -- 3.28388 3.28515 3.33866 3.37833 3.42295 Beta virt. eigenvalues -- 3.45333 3.48079 3.52865 3.85389 4.14404 Beta virt. eigenvalues -- 4.21563 4.21800 4.43671 5.03570 5.05434 Beta virt. eigenvalues -- 5.65063 6.81762 6.82211 7.04657 7.05417 Beta virt. eigenvalues -- 7.22193 23.89025 24.00970 49.87085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898803 0.210432 -0.029207 -0.038526 -0.038526 0.222725 2 C 0.210432 5.086977 0.395873 0.414300 0.414300 -0.078406 3 H -0.029207 0.395873 0.577329 -0.029462 -0.029462 0.007313 4 H -0.038526 0.414300 -0.029462 0.558189 -0.027760 -0.001593 5 H -0.038526 0.414300 -0.029462 -0.027760 0.558189 -0.001593 6 O 0.222725 -0.078406 0.007313 -0.001593 -0.001593 8.186103 7 H 0.419741 -0.068385 -0.002168 -0.005635 0.007054 -0.038786 8 H 0.419741 -0.068385 -0.002168 0.007054 -0.005635 -0.038786 7 8 1 C 0.419741 0.419741 2 C -0.068385 -0.068385 3 H -0.002168 -0.002168 4 H -0.005635 0.007054 5 H 0.007054 -0.005635 6 O -0.038786 -0.038786 7 H 0.585246 -0.032090 8 H -0.032090 0.585246 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.090243 0.020444 -0.001441 -0.000512 -0.000512 -0.017477 2 C 0.020444 -0.019887 0.002474 -0.001078 -0.001078 -0.008587 3 H -0.001441 0.002474 -0.002278 0.000185 0.000185 -0.000287 4 H -0.000512 -0.001078 0.000185 0.005445 -0.001982 0.002278 5 H -0.000512 -0.001078 0.000185 -0.001982 0.005445 0.002278 6 O -0.017477 -0.008587 -0.000287 0.002278 0.002278 0.941043 7 H 0.018217 0.001619 -0.000077 -0.003028 0.001579 -0.022021 8 H 0.018217 0.001619 -0.000077 0.001579 -0.003028 -0.022021 7 8 1 C 0.018217 0.018217 2 C 0.001619 0.001619 3 H -0.000077 -0.000077 4 H -0.003028 0.001579 5 H 0.001579 -0.003028 6 O -0.022021 -0.022021 7 H 0.121803 -0.029031 8 H -0.029031 0.121803 Mulliken charges and spin densities: 1 2 1 C -0.065181 -0.053307 2 C -0.306706 -0.004475 3 H 0.111952 -0.001317 4 H 0.123433 0.002886 5 H 0.123433 0.002886 6 O -0.256978 0.875205 7 H 0.135023 0.089061 8 H 0.135023 0.089061 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.204864 0.124815 2 C 0.052113 -0.000020 6 O -0.256978 0.875205 Electronic spatial extent (au): = 183.3846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1045 Y= 0.6807 Z= 0.0000 Tot= 2.2119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7971 YY= -18.9429 ZZ= -18.2599 XY= 0.1934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7971 YY= 1.0571 ZZ= 1.7401 XY= 0.1934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0059 YYY= 1.6876 ZZZ= 0.0000 XYY= -0.7427 XXY= 0.1103 XXZ= 0.0000 XZZ= -2.0347 YZZ= 0.6391 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.4541 YYYY= -67.2104 ZZZZ= -31.8105 XXXY= 20.7470 XXXZ= 0.0000 YYYX= 17.8987 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -36.7686 XXZZ= -28.9701 YYZZ= -14.1690 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.5021 N-N= 7.420772721627D+01 E-N=-5.096069841479D+02 KE= 1.538127362489D+02 Symmetry A' KE= 1.471658738026D+02 Symmetry A" KE= 6.646862446288D+00 Symmetry A' SP=-1.549120040670D-14 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.03459 -38.88676 -13.87576 -12.97123 2 C(13) -0.00559 -6.28968 -2.24431 -2.09801 3 H(1) -0.00055 -2.44710 -0.87318 -0.81626 4 H(1) 0.00062 2.76591 0.98694 0.92261 5 H(1) 0.00062 2.76591 0.98694 0.92261 6 O(17) 0.06088 -36.90638 -13.16911 -12.31064 7 H(1) 0.04234 189.27322 67.53739 63.13475 8 H(1) 0.04234 189.27322 67.53739 63.13475 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.017199 -0.051066 0.033867 2 Atom 0.011262 -0.003255 -0.008007 3 Atom 0.006878 -0.003160 -0.003718 4 Atom 0.005196 -0.000359 -0.004836 5 Atom 0.005196 -0.000359 -0.004836 6 Atom -1.752301 -1.750799 3.503101 7 Atom 0.003175 0.002840 -0.006015 8 Atom 0.003175 0.002840 -0.006015 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.020122 0.000000 0.000000 2 Atom -0.006245 -0.000000 -0.000000 3 Atom -0.002959 -0.000000 0.000000 4 Atom -0.007607 0.004093 -0.002491 5 Atom -0.007607 -0.004093 0.002491 6 Atom -0.003646 -0.000000 0.000000 7 Atom 0.011219 0.009215 0.014419 8 Atom 0.011219 -0.009215 -0.014419 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0566 -7.589 -2.708 -2.531 -0.2632 0.9647 -0.0000 1 C(13) Bbb 0.0227 3.045 1.086 1.016 0.9647 0.2632 0.0000 Bcc 0.0339 4.545 1.622 1.516 0.0000 0.0000 1.0000 Baa -0.0080 -1.074 -0.383 -0.358 0.0000 0.0000 1.0000 2 C(13) Bbb -0.0056 -0.748 -0.267 -0.249 0.3478 0.9376 -0.0000 Bcc 0.0136 1.822 0.650 0.608 0.9376 -0.3478 -0.0000 Baa -0.0040 -2.117 -0.755 -0.706 0.2632 0.9647 -0.0000 3 H(1) Bbb -0.0037 -1.984 -0.708 -0.662 0.0000 0.0000 1.0000 Bcc 0.0077 4.101 1.463 1.368 0.9647 -0.2632 0.0000 Baa -0.0063 -3.380 -1.206 -1.127 -0.4384 -0.1921 0.8780 4 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 0.4276 0.8147 0.3917 Bcc 0.0119 6.341 2.263 2.115 0.7906 -0.5471 0.2750 Baa -0.0063 -3.380 -1.206 -1.127 0.4384 0.1921 0.8780 5 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 0.4276 0.8147 -0.3917 Bcc 0.0119 6.341 2.263 2.115 0.7906 -0.5471 -0.2750 Baa -1.7553 127.010 45.320 42.366 0.7752 0.6318 0.0000 6 O(17) Bbb -1.7478 126.472 45.128 42.186 -0.6318 0.7752 0.0000 Bcc 3.5031 -253.482 -90.449 -84.552 0.0000 0.0000 1.0000 Baa -0.0167 -8.918 -3.182 -2.975 -0.0573 -0.5710 0.8189 7 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 0.8150 -0.5006 -0.2919 Bcc 0.0237 12.662 4.518 4.223 0.5766 0.6507 0.4941 Baa -0.0167 -8.918 -3.182 -2.975 0.0573 0.5710 0.8189 8 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 0.8150 -0.5006 0.2919 Bcc 0.0237 12.662 4.518 4.223 0.5766 0.6507 -0.4941 --------------------------------------------------------------------------------- B after Tr= -0.054207 -0.000000 -0.013598 Rot= 0.999916 0.000000 -0.012988 0.000000 Ang= -1.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,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=1.52274946 B2=1.09336691 B3=1.0916448 B4=1.0916448 B5=1.36468033 B6=1.10836751 B7=1.10836751 A1=110.71845888 A2=110.51310507 A3=110.51310507 A4=115.97970759 A5=111.81676535 A6=111.81676535 D1=120.11068154 D2=-120.11068154 D3=180. D4=-57.10975797 D5=57.10975797 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\C2H5O1(2)\BESSELMAN\21- Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H5O e thoxy radical\\0,2\C,-0.0573514024,0.,0.0251809626\C,-0.0090558294,0., 1.5471643538\H,1.0253566692,0.,1.9013422589\H,-0.5095877086,0.88445757 63,1.9457757071\H,-0.5095877086,-0.8844575763,1.9457757071\O,-1.302472 5033,0.,-0.5334117844\H,0.4880733872,0.8640497724,-0.4042469359\H,0.48 80733872,-0.8640497724,-0.4042469359\\Version=ES64L-G16RevC.01\State=2 -A"\HF=-154.4258599\S2=0.753917\S2-1=0.\S2A=0.750012\RMSD=8.841e-09\RM SF=1.014e-04\Dipole=0.7980316,0.,0.3470253\Quadrupole=-0.6824849,1.293 6956,-0.6112107,0.,-1.4395015,0.\PG=CS [SG(C2H1O1),X(H4)]\\@ The archive entry for this job was punched. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 27.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:33:44 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=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-1704971/198896/Gau-1541548.chk" -------------------- C2H5O ethoxy radical -------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,-0.0573514024,0.,0.0251809626 C,0,-0.0090558294,0.,1.5471643538 H,0,1.0253566692,0.,1.9013422589 H,0,-0.5095877086,0.8844575763,1.9457757071 H,0,-0.5095877086,-0.8844575763,1.9457757071 O,0,-1.3024725033,0.,-0.5334117844 H,0,0.4880733872,0.8640497724,-0.4042469359 H,0,0.4880733872,-0.8640497724,-0.4042469359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3647 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1084 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.9797 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.8168 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.8168 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 106.8817 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 106.8817 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 102.4424 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7185 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.5131 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.5131 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3913 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3913 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2322 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.8893 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.8893 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -57.1098 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 63.0009 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -177.2204 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 57.1098 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 177.2204 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -63.0009 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 -0.057351 0.000000 0.025181 2 6 0 -0.009056 0.000000 1.547164 3 1 0 1.025357 0.000000 1.901342 4 1 0 -0.509588 0.884458 1.945776 5 1 0 -0.509588 -0.884458 1.945776 6 8 0 -1.302473 -0.000000 -0.533412 7 1 0 0.488073 0.864050 -0.404247 8 1 0 0.488073 -0.864050 -0.404247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522749 0.000000 3 H 2.166157 1.093367 0.000000 4 H 2.162283 1.091645 1.772087 0.000000 5 H 2.162283 1.091645 1.772087 1.768915 0.000000 6 O 1.364680 2.449842 3.368504 2.749055 2.749055 7 H 1.108368 2.191284 2.520118 2.553106 3.094384 8 H 1.108368 2.191284 2.520118 3.094384 2.553106 6 7 8 6 O 0.000000 7 H 1.992315 0.000000 8 H 1.992315 1.728100 0.000000 Stoichiometry C2H5O(2) 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 0.000000 0.507949 0.000000 2 6 0 1.043234 -0.601299 0.000000 3 1 0 2.053191 -0.182446 0.000000 4 1 0 0.931670 -1.231360 0.884458 5 1 0 0.931670 -1.231360 -0.884458 6 8 0 -1.303200 0.102953 0.000000 7 1 0 0.124835 1.190820 0.864050 8 1 0 0.124835 1.190820 -0.864050 --------------------------------------------------------------------- Rotational constants (GHZ): 39.9792901 9.5445892 8.5041920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 74.2077272163 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= 111 RedAO= T EigKep= 1.57D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198896/Gau-1541548.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: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=29414028. 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(UB3LYP) = -154.425859924 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 13 NBE= 12 NFC= 0 NFV= 0 NROrb= 111 NOA= 13 NOB= 12 NVA= 98 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.26807275D+02 **** Warning!!: The largest beta MO coefficient is 0.27331954D+02 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 and R2 ints in memory in symmetry-blocked form, NReq=29417790. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.17D-14 4.76D-09 XBig12= 4.64D+01 2.81D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.17D-14 4.76D-09 XBig12= 9.11D+00 8.58D-01. 21 vectors produced by pass 2 Test12= 1.17D-14 4.76D-09 XBig12= 2.41D-01 1.40D-01. 21 vectors produced by pass 3 Test12= 1.17D-14 4.76D-09 XBig12= 1.10D-03 4.46D-03. 21 vectors produced by pass 4 Test12= 1.17D-14 4.76D-09 XBig12= 8.37D-06 4.46D-04. 21 vectors produced by pass 5 Test12= 1.17D-14 4.76D-09 XBig12= 4.64D-08 3.44D-05. 12 vectors produced by pass 6 Test12= 1.17D-14 4.76D-09 XBig12= 1.53D-10 1.74D-06. 4 vectors produced by pass 7 Test12= 1.17D-14 4.76D-09 XBig12= 4.47D-13 9.54D-08. 1 vectors produced by pass 8 Test12= 1.17D-14 4.76D-09 XBig12= 2.37D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 21 vectors. Isotropic polarizability for W= 0.000000 31.09 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: Alpha Orbitals: 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') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -19.16981 -10.23561 -10.17008 -1.03600 -0.75414 Alpha occ. eigenvalues -- -0.62466 -0.50439 -0.46936 -0.43232 -0.40095 Alpha occ. eigenvalues -- -0.39255 -0.32687 -0.29324 Alpha virt. eigenvalues -- 0.00350 0.02487 0.03702 0.04310 0.07145 Alpha virt. eigenvalues -- 0.07350 0.07803 0.12267 0.14201 0.14314 Alpha virt. eigenvalues -- 0.15640 0.17153 0.22285 0.22682 0.23908 Alpha virt. eigenvalues -- 0.24067 0.24395 0.26938 0.31734 0.37831 Alpha virt. eigenvalues -- 0.42639 0.44630 0.45243 0.50129 0.55042 Alpha virt. eigenvalues -- 0.56508 0.57280 0.58059 0.62415 0.67911 Alpha virt. eigenvalues -- 0.69523 0.70833 0.79215 0.86611 0.87863 Alpha virt. eigenvalues -- 0.94754 0.98358 0.99810 1.04493 1.08949 Alpha virt. eigenvalues -- 1.11645 1.16831 1.19003 1.25106 1.32983 Alpha virt. eigenvalues -- 1.44730 1.50818 1.53370 1.54039 1.58265 Alpha virt. eigenvalues -- 1.69771 1.72603 1.74711 1.81213 1.87992 Alpha virt. eigenvalues -- 2.03649 2.09381 2.15859 2.18449 2.21107 Alpha virt. eigenvalues -- 2.30057 2.34120 2.35722 2.43003 2.45026 Alpha virt. eigenvalues -- 2.49136 2.63340 2.63921 2.69736 2.71049 Alpha virt. eigenvalues -- 2.78015 3.13980 3.21390 3.23282 3.28072 Alpha virt. eigenvalues -- 3.28506 3.33858 3.37730 3.42316 3.45317 Alpha virt. eigenvalues -- 3.48203 3.52879 3.84969 4.13885 4.21570 Alpha virt. eigenvalues -- 4.21800 4.43633 4.93509 5.03482 5.63238 Alpha virt. eigenvalues -- 6.72454 6.73074 6.96603 7.03064 7.18371 Alpha virt. eigenvalues -- 23.89064 24.00996 49.84717 Beta occ. eigenvalues -- -19.14666 -10.23613 -10.17018 -0.98614 -0.74615 Beta occ. eigenvalues -- -0.61205 -0.47417 -0.45833 -0.42326 -0.38628 Beta occ. eigenvalues -- -0.37763 -0.27323 Beta virt. eigenvalues -- -0.14890 0.00420 0.02543 0.03782 0.04453 Beta virt. eigenvalues -- 0.07262 0.07385 0.07853 0.12347 0.14334 Beta virt. eigenvalues -- 0.14784 0.16857 0.17375 0.22342 0.22904 Beta virt. eigenvalues -- 0.24362 0.24742 0.25041 0.27231 0.32164 Beta virt. eigenvalues -- 0.38143 0.42748 0.44863 0.45722 0.50361 Beta virt. eigenvalues -- 0.55348 0.56836 0.57328 0.58476 0.63176 Beta virt. eigenvalues -- 0.67961 0.70320 0.70943 0.79266 0.86825 Beta virt. eigenvalues -- 0.88369 0.94952 0.98887 1.00454 1.09644 Beta virt. eigenvalues -- 1.09867 1.12005 1.17934 1.19719 1.25174 Beta virt. eigenvalues -- 1.33482 1.44744 1.52819 1.55704 1.58035 Beta virt. eigenvalues -- 1.61825 1.70031 1.73173 1.77107 1.81851 Beta virt. eigenvalues -- 1.88281 2.04815 2.10094 2.16405 2.19059 Beta virt. eigenvalues -- 2.22141 2.30742 2.34875 2.36361 2.43893 Beta virt. eigenvalues -- 2.45412 2.50273 2.64096 2.64416 2.70547 Beta virt. eigenvalues -- 2.72105 2.78047 3.14206 3.21484 3.23337 Beta virt. eigenvalues -- 3.28389 3.28515 3.33866 3.37833 3.42295 Beta virt. eigenvalues -- 3.45334 3.48079 3.52865 3.85389 4.14404 Beta virt. eigenvalues -- 4.21563 4.21800 4.43671 5.03570 5.05434 Beta virt. eigenvalues -- 5.65063 6.81762 6.82211 7.04657 7.05417 Beta virt. eigenvalues -- 7.22193 23.89025 24.00970 49.87085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898802 0.210432 -0.029207 -0.038526 -0.038526 0.222724 2 C 0.210432 5.086976 0.395873 0.414300 0.414300 -0.078406 3 H -0.029207 0.395873 0.577330 -0.029463 -0.029463 0.007313 4 H -0.038526 0.414300 -0.029463 0.558189 -0.027760 -0.001593 5 H -0.038526 0.414300 -0.029463 -0.027760 0.558189 -0.001593 6 O 0.222724 -0.078406 0.007313 -0.001593 -0.001593 8.186103 7 H 0.419741 -0.068385 -0.002168 -0.005635 0.007054 -0.038786 8 H 0.419741 -0.068385 -0.002168 0.007054 -0.005635 -0.038786 7 8 1 C 0.419741 0.419741 2 C -0.068385 -0.068385 3 H -0.002168 -0.002168 4 H -0.005635 0.007054 5 H 0.007054 -0.005635 6 O -0.038786 -0.038786 7 H 0.585247 -0.032090 8 H -0.032090 0.585247 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.090244 0.020444 -0.001441 -0.000512 -0.000512 -0.017477 2 C 0.020444 -0.019887 0.002474 -0.001078 -0.001078 -0.008587 3 H -0.001441 0.002474 -0.002278 0.000185 0.000185 -0.000287 4 H -0.000512 -0.001078 0.000185 0.005445 -0.001982 0.002278 5 H -0.000512 -0.001078 0.000185 -0.001982 0.005445 0.002278 6 O -0.017477 -0.008587 -0.000287 0.002278 0.002278 0.941043 7 H 0.018217 0.001619 -0.000077 -0.003028 0.001579 -0.022021 8 H 0.018217 0.001619 -0.000077 0.001579 -0.003028 -0.022021 7 8 1 C 0.018217 0.018217 2 C 0.001619 0.001619 3 H -0.000077 -0.000077 4 H -0.003028 0.001579 5 H 0.001579 -0.003028 6 O -0.022021 -0.022021 7 H 0.121803 -0.029031 8 H -0.029031 0.121803 Mulliken charges and spin densities: 1 2 1 C -0.065181 -0.053308 2 C -0.306705 -0.004475 3 H 0.111952 -0.001317 4 H 0.123433 0.002886 5 H 0.123433 0.002886 6 O -0.256978 0.875205 7 H 0.135023 0.089062 8 H 0.135023 0.089062 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.204864 0.124815 2 C 0.052113 -0.000020 6 O -0.256978 0.875205 APT charges: 1 1 C 0.187815 2 C 0.042223 3 H -0.016243 4 H -0.005483 5 H -0.005483 6 O -0.255859 7 H 0.026515 8 H 0.026515 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240845 2 C 0.015014 6 O -0.255859 Electronic spatial extent (au): = 183.3846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1045 Y= 0.6807 Z= -0.0000 Tot= 2.2119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7971 YY= -18.9429 ZZ= -18.2599 XY= 0.1934 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7971 YY= 1.0571 ZZ= 1.7401 XY= 0.1934 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0059 YYY= 1.6876 ZZZ= 0.0000 XYY= -0.7428 XXY= 0.1103 XXZ= 0.0000 XZZ= -2.0347 YZZ= 0.6391 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.4542 YYYY= -67.2105 ZZZZ= -31.8105 XXXY= 20.7471 XXXZ= -0.0000 YYYX= 17.8988 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -36.7686 XXZZ= -28.9701 YYZZ= -14.1690 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 5.5021 N-N= 7.420772721627D+01 E-N=-5.096069714898D+02 KE= 1.538127317155D+02 Symmetry A' KE= 1.471658705231D+02 Symmetry A" KE= 6.646861192371D+00 Symmetry A' SP=-7.693609050951D-15 Symmetry A" SP= 1.000000000000D+00 Exact polarizability: 34.515 0.090 30.436 0.000 0.000 28.308 Approx polarizability: 45.017 3.516 39.073 0.000 0.000 36.950 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.03459 -38.88716 -13.87591 -12.97136 2 C(13) -0.00559 -6.28953 -2.24426 -2.09796 3 H(1) -0.00055 -2.44714 -0.87320 -0.81628 4 H(1) 0.00062 2.76583 0.98692 0.92258 5 H(1) 0.00062 2.76583 0.98692 0.92258 6 O(17) 0.06088 -36.90641 -13.16912 -12.31065 7 H(1) 0.04234 189.27335 67.53744 63.13479 8 H(1) 0.04234 189.27335 67.53744 63.13479 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.017199 -0.051066 0.033866 2 Atom 0.011262 -0.003255 -0.008007 3 Atom 0.006878 -0.003160 -0.003718 4 Atom 0.005196 -0.000359 -0.004836 5 Atom 0.005196 -0.000359 -0.004836 6 Atom -1.752301 -1.750800 3.503101 7 Atom 0.003175 0.002840 -0.006015 8 Atom 0.003175 0.002840 -0.006015 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.020122 -0.000000 -0.000000 2 Atom -0.006245 -0.000000 0.000000 3 Atom -0.002959 -0.000000 0.000000 4 Atom -0.007607 0.004093 -0.002491 5 Atom -0.007607 -0.004093 0.002491 6 Atom -0.003646 0.000000 -0.000000 7 Atom 0.011219 0.009215 0.014419 8 Atom 0.011219 -0.009215 -0.014419 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0566 -7.589 -2.708 -2.531 -0.2632 0.9647 0.0000 1 C(13) Bbb 0.0227 3.045 1.086 1.016 0.9647 0.2632 0.0000 Bcc 0.0339 4.545 1.622 1.516 -0.0000 -0.0000 1.0000 Baa -0.0080 -1.074 -0.383 -0.358 0.0000 0.0000 1.0000 2 C(13) Bbb -0.0056 -0.748 -0.267 -0.249 0.3478 0.9376 0.0000 Bcc 0.0136 1.822 0.650 0.608 0.9376 -0.3478 0.0000 Baa -0.0040 -2.117 -0.755 -0.706 0.2632 0.9647 0.0000 3 H(1) Bbb -0.0037 -1.984 -0.708 -0.662 0.0000 -0.0000 1.0000 Bcc 0.0077 4.101 1.463 1.368 0.9647 -0.2632 -0.0000 Baa -0.0063 -3.380 -1.206 -1.127 -0.4384 -0.1921 0.8780 4 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 0.4276 0.8147 0.3917 Bcc 0.0119 6.341 2.263 2.115 0.7906 -0.5471 0.2750 Baa -0.0063 -3.380 -1.206 -1.127 0.4384 0.1921 0.8780 5 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 0.4276 0.8147 -0.3917 Bcc 0.0119 6.341 2.263 2.115 0.7906 -0.5471 -0.2750 Baa -1.7553 127.010 45.320 42.366 0.7751 0.6318 0.0000 6 O(17) Bbb -1.7478 126.472 45.128 42.186 -0.6318 0.7751 0.0000 Bcc 3.5031 -253.482 -90.449 -84.552 0.0000 0.0000 1.0000 Baa -0.0167 -8.918 -3.182 -2.975 -0.0573 -0.5710 0.8189 7 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 0.8150 -0.5006 -0.2919 Bcc 0.0237 12.662 4.518 4.223 0.5766 0.6507 0.4941 Baa -0.0167 -8.918 -3.182 -2.975 0.0573 0.5710 0.8189 8 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 0.8150 -0.5006 0.2919 Bcc 0.0237 12.662 4.518 4.223 0.5766 0.6507 -0.4941 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2502 -10.1184 0.0008 0.0012 0.0019 4.0515 Low frequencies --- 113.4512 263.0631 434.3319 Diagonal vibrational polarizability: 1.5048808 1.0964796 30.0505852 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 -- 113.2592 263.0577 434.3319 Red. masses -- 1.7046 1.0307 2.9108 Frc consts -- 0.0129 0.0420 0.3235 IR Inten -- 11.0848 17.0993 6.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.04 -0.06 -0.20 0.00 2 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.20 -0.03 -0.00 3 1 -0.00 -0.00 -0.45 -0.00 -0.00 0.43 0.01 0.45 -0.00 4 1 0.35 0.16 0.13 -0.27 -0.23 -0.21 0.53 -0.07 0.01 5 1 -0.35 -0.16 0.13 0.27 0.23 -0.21 0.53 -0.07 -0.01 6 8 0.00 -0.00 -0.11 0.00 -0.00 0.01 -0.18 0.18 -0.00 7 1 0.30 0.31 -0.12 0.25 0.32 -0.28 0.04 -0.19 -0.02 8 1 -0.30 -0.31 -0.12 -0.25 -0.32 -0.28 0.04 -0.19 0.02 4 5 6 A" A' A' Frequencies -- 864.7802 885.7421 1064.9695 Red. masses -- 1.0647 2.5012 3.5399 Frc consts -- 0.4691 1.1562 2.3655 IR Inten -- 0.0009 0.4928 15.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.18 -0.00 0.35 0.03 -0.00 2 6 0.00 -0.00 -0.07 0.23 -0.09 0.00 -0.09 0.10 0.00 3 1 0.00 -0.00 0.25 0.48 -0.69 -0.00 -0.12 0.17 -0.00 4 1 -0.28 0.39 0.18 -0.14 -0.09 -0.04 -0.04 0.15 0.03 5 1 0.28 -0.39 0.18 -0.14 -0.09 0.04 -0.04 0.15 -0.03 6 8 -0.00 -0.00 -0.01 -0.17 -0.03 0.00 -0.24 -0.09 0.00 7 1 0.38 -0.21 0.11 -0.19 0.12 0.04 0.46 -0.33 0.18 8 1 -0.38 0.21 0.11 -0.19 0.12 -0.04 0.46 -0.33 -0.18 7 8 9 A' A" A' Frequencies -- 1097.3094 1238.5007 1330.4325 Red. masses -- 1.9772 1.2342 1.1272 Frc consts -- 1.4027 1.1154 1.1755 IR Inten -- 7.0487 0.0014 12.1912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.22 -0.00 -0.00 0.00 -0.08 -0.09 -0.01 0.00 2 6 -0.06 -0.18 -0.00 0.00 -0.00 0.12 0.02 0.03 -0.00 3 1 -0.29 0.45 0.00 -0.00 0.00 -0.19 0.07 -0.10 0.00 4 1 0.50 -0.17 0.08 0.17 -0.30 -0.08 -0.03 -0.05 -0.06 5 1 0.50 -0.17 -0.08 -0.17 0.30 -0.08 -0.03 -0.05 0.06 6 8 -0.01 -0.05 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 7 1 0.10 0.12 0.05 0.52 -0.26 0.06 0.58 0.25 -0.28 8 1 0.10 0.12 -0.05 -0.52 0.26 0.06 0.58 0.25 0.28 10 11 12 A' A' A" Frequencies -- 1390.3936 1410.5427 1485.5513 Red. masses -- 1.2588 1.2823 1.0395 Frc consts -- 1.4338 1.5032 1.3516 IR Inten -- 28.3879 18.0365 6.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.00 -0.05 0.03 0.00 -0.00 -0.00 -0.02 2 6 0.00 -0.05 -0.00 0.11 -0.09 -0.00 0.00 -0.00 -0.05 3 1 -0.12 0.24 -0.00 -0.16 0.53 -0.00 0.00 -0.00 0.71 4 1 -0.09 0.12 0.10 -0.46 0.23 0.15 0.49 0.02 0.05 5 1 -0.09 0.12 -0.10 -0.46 0.23 -0.15 -0.49 -0.02 0.05 6 8 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.24 0.48 -0.36 0.14 -0.13 0.10 0.02 -0.03 -0.00 8 1 -0.24 0.48 0.36 0.14 -0.13 -0.10 -0.02 0.03 -0.00 13 14 15 A' A" A' Frequencies -- 1494.7927 2881.9730 2883.9069 Red. masses -- 1.0457 1.0846 1.0563 Frc consts -- 1.3766 5.3078 5.1763 IR Inten -- 6.7373 3.6068 24.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.00 -0.00 -0.08 -0.00 -0.07 0.00 2 6 -0.03 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 1 0.11 -0.34 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 4 1 0.20 0.49 0.39 0.00 0.02 -0.03 0.00 -0.00 0.01 5 1 0.20 0.49 -0.39 -0.00 -0.02 -0.03 0.00 -0.00 -0.01 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 7 1 0.06 -0.03 0.00 0.10 0.45 0.53 0.08 0.41 0.57 8 1 0.06 -0.03 -0.00 -0.10 -0.45 0.53 0.08 0.41 -0.57 16 17 18 A' A' A" Frequencies -- 3029.1805 3092.5855 3103.5039 Red. masses -- 1.0355 1.1007 1.1033 Frc consts -- 5.5980 6.2023 6.2612 IR Inten -- 14.0239 21.1418 18.1472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.04 0.03 0.00 -0.06 -0.07 -0.00 0.00 0.00 -0.09 3 1 0.61 0.26 0.00 0.68 0.28 -0.00 -0.00 -0.00 -0.02 4 1 -0.06 -0.30 0.43 0.04 0.26 -0.39 -0.08 -0.41 0.56 5 1 -0.06 -0.30 -0.43 0.04 0.26 0.39 0.08 0.41 0.56 6 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.02 0.03 8 1 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.02 0.03 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 45.141902 189.085268 212.217833 X 0.949197 0.314683 0.000000 Y -0.314683 0.949197 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.91870 0.45807 0.40814 Rotational constants (GHZ): 39.97929 9.54459 8.50419 Zero-point vibrational energy 167864.9 (Joules/Mol) 40.12066 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.95 378.48 624.91 1244.23 1274.39 (Kelvin) 1532.25 1578.78 1781.93 1914.20 2000.47 2029.46 2137.38 2150.67 4146.52 4149.30 4358.32 4449.54 4465.25 Zero-point correction= 0.063936 (Hartree/Particle) Thermal correction to Energy= 0.068446 Thermal correction to Enthalpy= 0.069390 Thermal correction to Gibbs Free Energy= 0.037509 Sum of electronic and zero-point Energies= -154.361924 Sum of electronic and thermal Energies= -154.357414 Sum of electronic and thermal Enthalpies= -154.356470 Sum of electronic and thermal Free Energies= -154.388351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.951 13.382 67.099 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.340 Rotational 0.889 2.981 22.120 Vibrational 41.173 7.420 6.261 Vibration 1 0.607 1.938 3.212 Vibration 2 0.670 1.741 1.641 Vibration 3 0.795 1.395 0.845 Q Log10(Q) Ln(Q) Total Bot 0.558398D-17 -17.253056 -39.726630 Total V=0 0.143086D+13 12.155597 27.989296 Vib (Bot) 0.154274D-28 -28.811707 -66.341406 Vib (Bot) 1 0.180707D+01 0.256976 0.591708 Vib (Bot) 2 0.737245D+00 -0.132388 -0.304835 Vib (Bot) 3 0.399805D+00 -0.398152 -0.916778 Vib (V=0) 0.395318D+01 0.596946 1.374520 Vib (V=0) 1 0.237497D+01 0.375658 0.864985 Vib (V=0) 2 0.139080D+01 0.143266 0.329881 Vib (V=0) 3 0.114019D+01 0.056977 0.131195 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.118786D+08 7.074765 16.290249 Rotational 0.152355D+05 4.182855 9.631380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076688 -0.000000000 -0.000281541 2 6 0.000049203 -0.000000000 0.000356398 3 1 0.000024181 0.000000000 -0.000004538 4 1 0.000005174 -0.000023901 -0.000052845 5 1 0.000005174 0.000023901 -0.000052845 6 8 -0.000091197 -0.000000000 -0.000082391 7 1 -0.000034611 -0.000013637 0.000058881 8 1 -0.000034611 0.000013637 0.000058881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356398 RMS 0.000101403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248678 RMS 0.000063158 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 --- 0.00106 0.00184 0.03999 0.04365 0.04387 Eigenvalues --- 0.11472 0.11577 0.12230 0.14022 0.16559 Eigenvalues --- 0.21948 0.27997 0.29143 0.29421 0.33306 Eigenvalues --- 0.33425 0.34249 0.38381 Angle between quadratic step and forces= 30.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030526 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87758 0.00025 0.00000 0.00110 0.00110 2.87868 R2 2.57887 0.00012 0.00000 0.00029 0.00029 2.57917 R3 2.09451 -0.00005 0.00000 -0.00024 -0.00024 2.09427 R4 2.09451 -0.00005 0.00000 -0.00024 -0.00024 2.09427 R5 2.06616 0.00002 0.00000 0.00002 0.00002 2.06618 R6 2.06291 -0.00004 0.00000 -0.00014 -0.00014 2.06277 R7 2.06291 -0.00004 0.00000 -0.00014 -0.00014 2.06277 A1 2.02423 0.00009 0.00000 0.00022 0.00022 2.02445 A2 1.95157 -0.00006 0.00000 -0.00048 -0.00048 1.95109 A3 1.95157 -0.00006 0.00000 -0.00048 -0.00048 1.95109 A4 1.86544 -0.00001 0.00000 0.00003 0.00003 1.86546 A5 1.86544 -0.00001 0.00000 0.00003 0.00003 1.86546 A6 1.78796 0.00006 0.00000 0.00077 0.00077 1.78873 A7 1.93240 0.00000 0.00000 -0.00019 -0.00019 1.93221 A8 1.92882 -0.00005 0.00000 -0.00042 -0.00042 1.92840 A9 1.92882 -0.00005 0.00000 -0.00042 -0.00042 1.92840 A10 1.89179 0.00003 0.00000 0.00038 0.00038 1.89217 A11 1.89179 0.00003 0.00000 0.00038 0.00038 1.89217 A12 1.88901 0.00004 0.00000 0.00029 0.00029 1.88930 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04527 0.00001 0.00000 0.00009 0.00009 -1.04518 D3 1.04527 -0.00001 0.00000 -0.00009 -0.00009 1.04518 D4 -0.99675 0.00000 0.00000 -0.00019 -0.00019 -0.99694 D5 1.09957 0.00001 0.00000 -0.00010 -0.00010 1.09947 D6 -3.09308 -0.00000 0.00000 -0.00027 -0.00027 -3.09335 D7 0.99675 -0.00000 0.00000 0.00019 0.00019 0.99694 D8 3.09308 0.00000 0.00000 0.00027 0.00027 3.09335 D9 -1.09957 -0.00001 0.00000 0.00010 0.00010 -1.09947 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.715706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3647 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1084 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.1084 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9797 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 111.8168 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 111.8168 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 106.8817 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.8817 -DE/DX = 0.0 ! ! A6 A(7,1,8) 102.4424 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 110.7185 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5131 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5131 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3913 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3913 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2322 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8893 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8893 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -57.1098 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 63.0009 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -177.2204 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 57.1098 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 177.2204 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -63.0009 -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 0.870218D+00 0.221187D+01 0.737802D+01 x 0.798031D+00 0.202839D+01 0.676599D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.347025D+00 0.882050D+00 0.294220D+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 0.310863D+02 0.460651D+01 0.512543D+01 aniso 0.546596D+01 0.809972D+00 0.901215D+00 xx 0.328183D+02 0.486317D+01 0.541100D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.283079D+02 0.419479D+01 0.466734D+01 zx 0.201291D+01 0.298283D+00 0.331884D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.321326D+02 0.476156D+01 0.529795D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08685690 0.00000000 -0.08041213 6 -2.68800955 -0.00000000 1.15022521 1 -2.52227132 0.00000000 3.20973112 1 -3.75598292 1.67138259 0.58320706 1 -3.75598292 -1.67138259 0.58320706 8 -0.05713757 -0.00000000 -2.65911296 1 1.06835113 1.63281743 0.54118110 1 1.06835113 -1.63281743 0.54118110 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.870218D+00 0.221187D+01 0.737802D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.870218D+00 0.221187D+01 0.737802D+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 0.310863D+02 0.460651D+01 0.512543D+01 aniso 0.546596D+01 0.809972D+00 0.901215D+00 xx 0.307694D+02 0.455956D+01 0.507319D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.283079D+02 0.419479D+01 0.466734D+01 zx -0.112196D+01 -0.166257D+00 -0.184986D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.341815D+02 0.506517D+01 0.563576D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\C2H5O1(2)\BESSELMAN\21- Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-3 11+G(2d,p) Freq\\C2H5O ethoxy radical\\0,2\C,-0.0573514024,0.,0.025180 9626\C,-0.0090558294,0.,1.5471643538\H,1.0253566692,0.,1.9013422589\H, -0.5095877086,0.8844575763,1.9457757071\H,-0.5095877086,-0.8844575763, 1.9457757071\O,-1.3024725033,0.,-0.5334117844\H,0.4880733872,0.8640497 724,-0.4042469359\H,0.4880733872,-0.8640497724,-0.4042469359\\Version= ES64L-G16RevC.01\State=2-A"\HF=-154.4258599\S2=0.753917\S2-1=0.\S2A=0. 750012\RMSD=5.683e-09\RMSF=1.014e-04\ZeroPoint=0.0639363\Thermal=0.068 4461\ETot=-154.3574138\HTot=-154.3564696\GTot=-154.3883506\Dipole=0.79 80308,0.,0.3470253\DipoleDeriv=0.0000042,-0.0000001,0.0267332,0.,-0.10 18431,0.,0.2034225,0.0000001,0.6652834,0.1151406,0.0000001,0.0300667,0 .,0.1955154,0.,-0.0577495,0.,-0.1839878,-0.1317391,0.,-0.0843323,0.,0. 0675302,0.,-0.0281379,0.,0.0154802,0.0359286,0.0702707,0.0430581,0.071 9353,-0.0598928,-0.0670845,0.0059382,-0.0124965,0.007516,0.0359286,-0. 0702708,0.0430581,-0.0719353,-0.0598929,0.0670845,0.0059382,0.0124965, 0.007516,-0.2098542,0.,-0.1289313,0.,-0.1136533,0.,-0.023733,0.,-0.444 0689,0.0772957,-0.1322574,0.0351738,-0.0924682,0.0361183,0.0762537,-0. 0528393,0.0374886,-0.0338695,0.0772957,0.1322575,0.0351738,0.0924682,0 .0361183,-0.0762537,-0.0528393,-0.0374886,-0.0338695\Polar=32.8182773, 0.0000004,28.3078687,2.0129116,0.,32.132614\Quadrupole=-0.682484,1.293 6975,-0.6112135,0.,-1.4395014,0.\PG=CS [SG(C2H1O1),X(H4)]\NImag=0\\0.4 0683258,-0.00000004,0.34347173,-0.01182156,0.00000004,0.49045577,-0.07 087348,0.00000004,0.01753081,0.56903223,0.00000001,-0.04147345,-0.0000 0001,-0.00000001,0.55383815,0.01433256,0.,-0.18675724,-0.00641145,0.,0 .46322399,0.00036340,0.,0.00220191,-0.27920165,0.,-0.07813596,0.303646 58,0.,-0.00541272,0.,0.,-0.04570413,0.,0.,0.04522510,-0.03099178,0.,-0 .00365971,-0.07595046,0.,-0.07469223,0.08653973,0.,0.07865825,-0.00117 101,-0.00355489,-0.00090121,-0.10221965,0.09908740,0.04353595,-0.01291 028,0.02482570,0.01147624,0.10666364,-0.00080529,0.00051477,0.00072002 ,0.09835515,-0.22212647,-0.07588917,-0.00066984,0.00097282,0.00138871, -0.10869279,0.23825661,0.01622870,-0.02400217,-0.01420682,0.04153431,- 0.07640092,-0.07929720,-0.00419182,0.01002965,0.00370399,-0.04770735,0 .08312456,0.08735255,-0.00117101,0.00355485,-0.00090121,-0.10221965,-0 .09908738,0.04353595,-0.01291028,-0.02482570,0.01147624,0.00764982,0.0 1265518,-0.00649517,0.10666364,0.00080529,0.00051474,-0.00072002,-0.09 835515,-0.22212647,0.07588917,0.00066984,0.00097282,-0.00138871,-0.012 65518,-0.02050260,0.00920866,0.10869279,0.23825661,0.01622870,0.024002 17,-0.01420682,0.04153431,0.07640092,-0.07929720,-0.00419183,-0.010029 65,0.00370399,-0.00649517,-0.00920866,0.00412814,-0.04770735,-0.083124 56,0.08735255,-0.18925586,0.,-0.09409545,-0.01691500,0.,-0.01819863,0. 00064178,0.,-0.00310170,0.00143245,-0.00094412,0.00080719,0.00143245,0 .00094412,0.00080719,0.29036363,0.00000002,0.02109228,-0.00000002,-0.0 0000002,-0.01295555,0.,0.,0.00304463,0.,0.00062822,0.00065415,-0.00090 409,-0.00062820,0.00065416,0.00090409,0.,0.00401260,-0.05905797,-0.000 00003,-0.10633177,-0.04928387,0.,-0.01718927,-0.00119244,0.,-0.0102395 8,0.00022529,-0.00007632,0.00392412,0.00022529,0.00007632,0.00392412,0 .11209285,0.00000001,0.10659752,-0.07236232,-0.11687209,0.04399336,0.0 0119861,0.00801892,0.00067079,0.00018523,-0.00076288,0.00027586,-0.000 64860,-0.00019157,0.00130410,0.00120363,-0.00029330,-0.00147996,-0.043 84972,-0.00760481,-0.00150458,0.10060683,-0.08149117,-0.15935369,0.072 84017,0.00079820,-0.00472604,-0.00066223,0.00014179,0.00045074,0.00077 689,0.00047657,0.00074685,-0.00054370,0.00011504,0.00148389,0.00051199 ,-0.00858768,-0.00825113,-0.00465818,0.10312648,0.19585192,0.02754068, 0.05553244,-0.08264670,0.01552318,0.02929225,-0.01299542,-0.00051479,- 0.00046827,0.00126265,0.00008628,-0.00063541,0.00139520,-0.00022004,-0 .00057627,-0.00699998,0.00084427,-0.00290616,0.00965742,-0.04416807,-0 .07425176,0.08567800,-0.07236232,0.11687211,0.04399336,0.00119861,-0.0 0801893,0.00067079,0.00018523,0.00076288,0.00027586,0.00120363,0.00029 330,-0.00147996,-0.00064860,0.00019157,0.00130410,-0.04384972,0.007604 80,-0.00150458,0.01366635,-0.01457924,0.00090850,0.10060683,0.08149117 ,-0.15935367,-0.07284017,-0.00079820,-0.00472605,0.00066223,-0.0001417 9,0.00045074,-0.00077689,-0.00011504,0.00148389,-0.00051199,-0.0004765 7,0.00074685,0.00054370,0.00858768,-0.00825114,0.00465818,0.01457924,- 0.02620253,-0.00598682,-0.10312648,0.19585192,0.02754068,-0.05553244,- 0.08264670,0.01552318,-0.02929225,-0.01299542,-0.00051479,0.00046827,0 .00126265,-0.00022004,0.00057627,-0.00699998,0.00008628,0.00063541,0.0 0139520,0.00084427,0.00290616,0.00965742,0.00090850,0.00598682,0.00464 884,-0.04416807,0.07425176,0.08567800\\-0.00007669,0.,0.00028154,-0.00 004920,0.,-0.00035640,-0.00002418,0.,0.00000454,-0.00000517,0.00002390 ,0.00005284,-0.00000517,-0.00002390,0.00005284,0.00009120,0.,0.0000823 9,0.00003461,0.00001364,-0.00005888,0.00003461,-0.00001364,-0.00005888 \\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 0.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:35:44 2024.