Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/run/10043750/Gau-37458.inp" -scrdir="/home/rzepa/run/10043750/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 37459. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 16-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=/var/tmp/pbs.1232203.cx1/chk.chk %rwf=/var/tmp/pbs.1232203.cx1/rwf ---------------------------------------------------------------------- # opt freq gen scrf=(solvent=dichloromethane) integral=(acc2e=14,grid= ultrafine) m062x scf=conver=12 ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,27=14,30=1,70=2201,71=1,72=9,74=-55,75=-5/1,2,3; 4//1; 5/5=2,6=12,38=5,53=9,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,27=14,30=1,70=2205,71=1,72=9,74=-55,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=12,38=5,53=9,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.46679 0.05061 0. O 0.20623 1.31431 0. O -0.46888 -0.77163 0. C 1.88848 -0.37971 0. H 2.36706 0.00842 -0.89849 H 2.36706 0.00842 0.89849 H 1.95565 -1.46123 0. O -2.07961 -0.20917 0. H -2.08333 0.75083 0. Add virtual bond connecting atoms O8 and O3 Dist= 3.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2903 estimate D2E/DX2 ! ! R2 R(1,3) 1.2456 estimate D2E/DX2 ! ! R3 R(1,4) 1.4854 estimate D2E/DX2 ! ! R4 R(3,8) 1.7061 estimate D2E/DX2 ! ! R5 R(4,5) 1.0895 estimate D2E/DX2 ! ! R6 R(4,6) 1.0895 estimate D2E/DX2 ! ! R7 R(4,7) 1.0836 estimate D2E/DX2 ! ! R8 R(8,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6572 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.4906 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8522 estimate D2E/DX2 ! ! A4 A(1,3,8) 119.4432 estimate D2E/DX2 ! ! A5 A(1,4,5) 108.4958 estimate D2E/DX2 ! ! A6 A(1,4,6) 108.4958 estimate D2E/DX2 ! ! A7 A(1,4,7) 110.3939 estimate D2E/DX2 ! ! A8 A(5,4,6) 111.1155 estimate D2E/DX2 ! ! A9 A(5,4,7) 109.1675 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.1675 estimate D2E/DX2 ! ! A11 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,8) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -60.4139 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 60.4139 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 119.5861 estimate D2E/DX2 ! ! D7 D(3,1,4,6) -119.5861 estimate D2E/DX2 ! ! D8 D(3,1,4,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-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 0.466794 0.050610 0.000000 2 8 0 0.206231 1.314310 0.000000 3 8 0 -0.468882 -0.771626 0.000000 4 6 0 1.888481 -0.379706 0.000000 5 1 0 2.367063 0.008415 -0.898488 6 1 0 2.367063 0.008415 0.898488 7 1 0 1.955651 -1.461227 0.000000 8 8 0 -2.079611 -0.209166 0.000000 9 1 0 -2.083334 0.750827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.290283 0.000000 3 O 1.245617 2.192466 0.000000 4 C 1.485384 2.387395 2.389720 0.000000 5 H 2.102399 2.679895 3.075440 1.089477 0.000000 6 H 2.102399 2.679895 3.075440 1.089477 1.796976 7 H 2.121874 3.280865 2.520696 1.083605 1.770985 8 O 2.559621 2.747008 1.706110 3.971755 4.541754 9 H 2.644515 2.357885 2.219081 4.129578 4.600488 6 7 8 9 6 H 0.000000 7 H 1.770985 0.000000 8 O 4.541754 4.225044 0.000000 9 H 4.600488 4.605061 0.960000 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.469530 0.000000 2 8 0 1.284423 0.346698 0.000000 3 8 0 -0.716590 -0.549323 0.000000 4 6 0 -0.581052 1.836550 0.000000 5 1 0 -0.246778 2.354179 0.898488 6 1 0 -0.246778 2.354179 -0.898488 7 1 0 -1.663512 1.786753 0.000000 8 8 0 0.016212 -2.090040 0.000000 9 1 0 0.971013 -1.990265 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5502670 3.6134907 2.8020679 General basis read from cards: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4604391229 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.469530 0.000000 2 O 2 1.7500 1.100 1.284423 0.346698 0.000000 3 O 3 1.7500 1.100 -0.716590 -0.549323 -0.000000 4 C 4 1.9255 1.100 -0.581052 1.836550 0.000000 5 H 5 1.4430 1.100 -0.246778 2.354179 0.898488 6 H 6 1.4430 1.100 -0.246778 2.354179 -0.898488 7 H 7 1.4430 1.100 -1.663512 1.786753 0.000000 8 O 8 1.7500 1.100 0.016212 -2.090040 -0.000000 9 H 9 1.4430 1.100 0.971013 -1.990265 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.64D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2690427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 510 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 938 662. Error on total polarization charges = 0.00817 SCF Done: E(RM062X) = -304.167683756 A.U. after 24 cycles NFock= 24 Conv=0.42D-12 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.76189 -19.74114 -19.61655 -10.69951 -10.56725 Alpha occ. eigenvalues -- -1.28984 -1.14823 -1.10714 -0.86713 -0.70575 Alpha occ. eigenvalues -- -0.59753 -0.59111 -0.58744 -0.54088 -0.50183 Alpha occ. eigenvalues -- -0.48756 -0.45775 -0.44668 -0.38774 -0.36434 Alpha virt. eigenvalues -- -0.10990 0.00960 0.02491 0.03660 0.04598 Alpha virt. eigenvalues -- 0.05777 0.06127 0.07665 0.08491 0.09311 Alpha virt. eigenvalues -- 0.09692 0.11035 0.12336 0.13770 0.14502 Alpha virt. eigenvalues -- 0.16697 0.17531 0.19258 0.20118 0.21660 Alpha virt. eigenvalues -- 0.22209 0.24103 0.25164 0.25970 0.26638 Alpha virt. eigenvalues -- 0.27557 0.28828 0.29407 0.30185 0.30821 Alpha virt. eigenvalues -- 0.31196 0.33490 0.33646 0.33969 0.35454 Alpha virt. eigenvalues -- 0.35802 0.38047 0.39397 0.40962 0.41092 Alpha virt. eigenvalues -- 0.41810 0.41976 0.43055 0.43439 0.44843 Alpha virt. eigenvalues -- 0.46431 0.48002 0.49576 0.49915 0.51441 Alpha virt. eigenvalues -- 0.52095 0.54825 0.55905 0.57245 0.58679 Alpha virt. eigenvalues -- 0.58743 0.59765 0.60847 0.63302 0.64784 Alpha virt. eigenvalues -- 0.65702 0.68371 0.68880 0.70969 0.72178 Alpha virt. eigenvalues -- 0.73512 0.73617 0.75625 0.76880 0.78053 Alpha virt. eigenvalues -- 0.79847 0.81746 0.83082 0.84283 0.86145 Alpha virt. eigenvalues -- 0.89437 0.89884 0.93050 0.96342 0.96536 Alpha virt. eigenvalues -- 1.01327 1.04398 1.07268 1.08690 1.09593 Alpha virt. eigenvalues -- 1.10756 1.12328 1.13896 1.18102 1.19757 Alpha virt. eigenvalues -- 1.21038 1.24207 1.25768 1.30463 1.33109 Alpha virt. eigenvalues -- 1.33577 1.34079 1.39503 1.41016 1.44401 Alpha virt. eigenvalues -- 1.50776 1.53164 1.61548 1.61748 1.62981 Alpha virt. eigenvalues -- 1.65198 1.66831 1.73024 1.75735 1.79827 Alpha virt. eigenvalues -- 1.82570 1.84585 1.86289 1.91028 1.92998 Alpha virt. eigenvalues -- 2.00256 2.04544 2.05481 2.13532 2.18753 Alpha virt. eigenvalues -- 2.21199 2.24510 2.24907 2.27704 2.33518 Alpha virt. eigenvalues -- 2.36872 2.48868 2.53926 2.60779 2.70689 Alpha virt. eigenvalues -- 2.71125 2.73299 2.75654 2.76650 2.79430 Alpha virt. eigenvalues -- 2.85722 2.87021 2.88874 2.91629 2.99226 Alpha virt. eigenvalues -- 3.01471 3.04255 3.06383 3.06919 3.07390 Alpha virt. eigenvalues -- 3.14417 3.16397 3.17203 3.23998 3.26079 Alpha virt. eigenvalues -- 3.29685 3.29932 3.30339 3.32342 3.37151 Alpha virt. eigenvalues -- 3.43736 3.44198 3.45256 3.45294 3.50539 Alpha virt. eigenvalues -- 3.52078 3.52113 3.55673 3.57659 3.60192 Alpha virt. eigenvalues -- 3.74097 3.77946 3.79535 3.83176 3.85720 Alpha virt. eigenvalues -- 3.88390 3.94582 3.97294 4.00716 4.01541 Alpha virt. eigenvalues -- 4.05627 4.07740 4.08044 4.15006 4.20904 Alpha virt. eigenvalues -- 4.24312 4.28578 4.33740 4.35111 4.39536 Alpha virt. eigenvalues -- 4.58913 4.68066 4.68517 4.70441 4.77733 Alpha virt. eigenvalues -- 4.80441 4.92041 4.98658 5.07178 5.11130 Alpha virt. eigenvalues -- 5.11941 5.15581 5.21048 5.22118 5.23578 Alpha virt. eigenvalues -- 5.23658 5.31489 5.32733 5.33766 5.34385 Alpha virt. eigenvalues -- 5.36911 5.43877 5.46494 5.56602 5.59555 Alpha virt. eigenvalues -- 5.60503 5.65601 5.76568 5.90005 5.98768 Alpha virt. eigenvalues -- 6.14452 6.16877 6.30697 6.35162 6.38911 Alpha virt. eigenvalues -- 6.43529 6.49459 6.50332 6.58705 6.62393 Alpha virt. eigenvalues -- 6.63292 6.72036 6.77651 6.77931 6.85088 Alpha virt. eigenvalues -- 6.98797 7.07977 7.10115 7.21155 7.27918 Alpha virt. eigenvalues -- 7.40352 7.62250 23.58637 23.80995 43.88898 Alpha virt. eigenvalues -- 44.25009 44.37591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.695318 0.211020 0.129676 0.039729 -0.044597 -0.044597 2 O 0.211020 8.676857 -0.089572 -0.052753 0.003086 0.003086 3 O 0.129676 -0.089572 8.290783 -0.030037 -0.000291 -0.000291 4 C 0.039729 -0.052753 -0.030037 5.631899 0.408116 0.408116 5 H -0.044597 0.003086 -0.000291 0.408116 0.384136 0.005072 6 H -0.044597 0.003086 -0.000291 0.408116 0.005072 0.384136 7 H -0.067800 0.003240 0.014567 0.420276 0.010796 0.010796 8 O -0.024430 -0.019092 -0.023526 -0.002870 0.000273 0.000273 9 H -0.002988 0.013454 0.009892 -0.000466 -0.000089 -0.000089 7 8 9 1 C -0.067800 -0.024430 -0.002988 2 O 0.003240 -0.019092 0.013454 3 O 0.014567 -0.023526 0.009892 4 C 0.420276 -0.002870 -0.000466 5 H 0.010796 0.000273 -0.000089 6 H 0.010796 0.000273 -0.000089 7 H 0.373211 -0.002453 -0.000027 8 O -0.002453 8.065411 0.269572 9 H -0.000027 0.269572 0.388107 Mulliken charges: 1 1 C 1.108669 2 O -0.749325 3 O -0.301201 4 C -0.822010 5 H 0.233498 6 H 0.233498 7 H 0.237395 8 O -0.263158 9 H 0.322634 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.108669 2 O -0.749325 3 O -0.301201 4 C -0.117619 8 O 0.059476 Electronic spatial extent (au): = 430.2459 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7164 Y= 1.6683 Z= 0.0000 Tot= 2.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1331 YY= -23.5924 ZZ= -28.7189 XY= -6.8694 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9850 YY= 4.5557 ZZ= -0.5708 XY= -6.8694 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8011 YYY= -1.5320 ZZZ= -0.0000 XYY= 6.0543 XXY= -7.5427 XXZ= -0.0000 XZZ= -0.1146 YZZ= 0.7790 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.1946 YYYY= -332.7930 ZZZZ= -31.9094 XXXY= 2.7859 XXXZ= -0.0000 YYYX= -8.4067 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -73.4053 XXZZ= -27.9917 YYZZ= -62.7995 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 4.7994 N-N= 1.744604391229D+02 E-N=-1.063971556037D+03 KE= 3.025968250125D+02 Symmetry A' KE= 2.873283785667D+02 Symmetry A" KE= 1.526844644578D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003174208 0.170535744 0.000000000 2 8 0.018450875 -0.072594995 -0.000000000 3 8 -0.102922580 -0.045865059 0.000000000 4 6 0.001467366 -0.025001510 -0.000000000 5 1 -0.002148459 0.002060337 0.002583037 6 1 -0.002148459 0.002060337 -0.002583037 7 1 0.003672640 -0.003090684 -0.000000000 8 8 0.064397438 -0.046133400 -0.000000000 9 1 0.022405386 0.018029230 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.170535744 RMS 0.045208716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091211436 RMS 0.029303343 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 --- 0.00230 0.00959 0.01665 0.03734 0.07645 Eigenvalues --- 0.07772 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17716 0.25000 0.25000 0.25000 0.33960 Eigenvalues --- 0.34873 0.34873 0.35562 0.55473 0.69966 Eigenvalues --- 0.84877 RFO step: Lambda=-6.73366498D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.10656731 RMS(Int)= 0.00771187 Iteration 2 RMS(Cart)= 0.01025916 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00005364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005364 ClnCor: largest displacement from symmetrization is 2.39D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43828 -0.07483 0.00000 -0.06091 -0.06091 2.37737 R2 2.35388 0.06092 0.00000 0.04152 0.04152 2.39540 R3 2.80697 0.00775 0.00000 0.01190 0.01190 2.81886 R4 3.22408 -0.09121 0.00000 -0.23292 -0.23292 2.99116 R5 2.05881 -0.00234 0.00000 -0.00351 -0.00351 2.05530 R6 2.05881 -0.00234 0.00000 -0.00351 -0.00351 2.05530 R7 2.04772 0.00332 0.00000 0.00490 0.00490 2.05261 R8 1.81414 0.01795 0.00000 0.01802 0.01802 1.83215 A1 2.08841 0.02216 0.00000 0.04360 0.04360 2.13201 A2 2.06805 0.01383 0.00000 0.02721 0.02721 2.09526 A3 2.12672 -0.03599 0.00000 -0.07081 -0.07081 2.05592 A4 2.08468 -0.04756 0.00000 -0.09357 -0.09357 1.99111 A5 1.89361 -0.00397 0.00000 -0.01204 -0.01211 1.88150 A6 1.89361 -0.00397 0.00000 -0.01204 -0.01211 1.88150 A7 1.92674 0.00738 0.00000 0.02259 0.02261 1.94935 A8 1.93933 0.00007 0.00000 -0.00462 -0.00481 1.93452 A9 1.90533 0.00028 0.00000 0.00316 0.00318 1.90851 A10 1.90533 0.00028 0.00000 0.00316 0.00318 1.90851 A11 1.91063 -0.04078 0.00000 -0.11200 -0.11200 1.79864 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05442 0.00230 0.00000 0.00988 0.00979 -1.04463 D4 1.05442 -0.00230 0.00000 -0.00988 -0.00979 1.04463 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 2.08717 0.00230 0.00000 0.00988 0.00979 2.09697 D7 -2.08717 -0.00230 0.00000 -0.00988 -0.00979 -2.09697 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091211 0.000450 NO RMS Force 0.029303 0.000300 NO Maximum Displacement 0.487342 0.001800 NO RMS Displacement 0.114740 0.001200 NO Predicted change in Energy=-3.196027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410891 0.082438 0.000000 2 8 0 0.142480 1.311521 0.000000 3 8 0 -0.493619 -0.805618 0.000000 4 6 0 1.831713 -0.371841 0.000000 5 1 0 2.306816 0.022265 -0.895471 6 1 0 2.306816 0.022265 0.895471 7 1 0 1.906703 -1.455445 0.000000 8 8 0 -1.966900 -0.226946 0.000000 9 1 0 -1.825444 0.732214 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258050 0.000000 3 O 1.267589 2.210634 0.000000 4 C 1.491679 2.384788 2.365445 0.000000 5 H 2.097623 2.673649 3.054455 1.087617 0.000000 6 H 2.097623 2.673649 3.054455 1.087617 1.790943 7 H 2.145352 3.281552 2.486728 1.086196 1.773580 8 O 2.397834 2.610817 1.582852 3.801376 4.373629 9 H 2.328820 2.051420 2.034376 3.820175 4.287362 6 7 8 9 6 H 0.000000 7 H 1.773580 0.000000 8 O 4.373629 4.063744 0.000000 9 H 4.287362 4.326057 0.969535 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.429641 0.000000 2 8 0 1.257974 0.415746 0.000000 3 8 0 -0.686439 -0.635996 0.000000 4 6 0 -0.732651 1.728998 0.000000 5 1 0 -0.442947 2.274080 0.895471 6 1 0 -0.442947 2.274080 -0.895471 7 1 0 -1.808983 1.582948 0.000000 8 8 0 0.178653 -1.961528 0.000000 9 1 0 1.089279 -1.628725 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3612843 3.9596348 2.9924850 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.4973886185 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.429641 0.000000 2 O 2 1.7500 1.100 1.257974 0.415746 0.000000 3 O 3 1.7500 1.100 -0.686439 -0.635996 -0.000000 4 C 4 1.9255 1.100 -0.732651 1.728998 0.000000 5 H 5 1.4430 1.100 -0.442947 2.274080 0.895471 6 H 6 1.4430 1.100 -0.442947 2.274080 -0.895471 7 H 7 1.4430 1.100 -1.808983 1.582948 0.000000 8 O 8 1.7500 1.100 0.178653 -1.961528 -0.000000 9 H 9 1.4430 1.100 1.089279 -1.628725 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.59D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999090 -0.000000 0.000000 -0.042643 Ang= -4.89 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2555787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 889 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 295. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 920 242. Error on total polarization charges = 0.00785 SCF Done: E(RM062X) = -304.204536831 A.U. after 24 cycles NFock= 24 Conv=0.96D-12 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012656503 0.115753927 -0.000000000 2 8 0.007465766 -0.052241912 -0.000000000 3 8 -0.088516297 -0.022611708 0.000000000 4 6 -0.002254616 -0.017524795 0.000000000 5 1 0.000155453 0.001815777 0.001666219 6 1 0.000155453 0.001815777 -0.001666219 7 1 0.001193596 -0.000747061 -0.000000000 8 8 0.055347659 -0.033691628 -0.000000000 9 1 0.013796482 0.007431622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.115753927 RMS 0.033032519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073956444 RMS 0.021128452 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= -3.69D-02 DEPred=-3.20D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0193D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00959 0.01676 0.03734 0.07520 Eigenvalues --- 0.07896 0.09737 0.16000 0.16000 0.16023 Eigenvalues --- 0.16958 0.24467 0.25000 0.29550 0.34061 Eigenvalues --- 0.34873 0.34937 0.35640 0.55577 0.64517 Eigenvalues --- 0.81924 RFO step: Lambda=-8.00911112D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.11395. Iteration 1 RMS(Cart)= 0.08572974 RMS(Int)= 0.03686991 Iteration 2 RMS(Cart)= 0.04586345 RMS(Int)= 0.00010418 Iteration 3 RMS(Cart)= 0.00010654 RMS(Int)= 0.00008078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008078 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37737 -0.05263 -0.06785 -0.04130 -0.10915 2.26822 R2 2.39540 0.04806 0.04625 0.04240 0.08865 2.48405 R3 2.81886 0.00374 0.01325 -0.00480 0.00845 2.82731 R4 2.99116 -0.07396 -0.25946 -0.13368 -0.39315 2.59801 R5 2.05530 -0.00065 -0.00392 0.00422 0.00031 2.05561 R6 2.05530 -0.00065 -0.00392 0.00422 0.00031 2.05561 R7 2.05261 0.00083 0.00546 -0.00633 -0.00087 2.05174 R8 1.83215 0.00937 0.02007 -0.00091 0.01916 1.85132 A1 2.13201 0.00544 0.04856 -0.06875 -0.02018 2.11183 A2 2.09526 0.01459 0.03031 0.04829 0.07860 2.17386 A3 2.05592 -0.02003 -0.07887 0.02046 -0.05842 1.99750 A4 1.99111 -0.02554 -0.10423 0.03458 -0.06966 1.92145 A5 1.88150 -0.00098 -0.01349 0.02563 0.01204 1.89354 A6 1.88150 -0.00098 -0.01349 0.02563 0.01204 1.89354 A7 1.94935 0.00272 0.02519 -0.03656 -0.01132 1.93803 A8 1.93452 -0.00159 -0.00536 -0.00706 -0.01269 1.92183 A9 1.90851 0.00039 0.00354 -0.00367 -0.00007 1.90844 A10 1.90851 0.00039 0.00354 -0.00367 -0.00007 1.90844 A11 1.79864 -0.02302 -0.12476 0.06901 -0.05575 1.74289 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -1.04463 0.00149 0.01091 -0.00998 0.00079 -1.04384 D4 1.04463 -0.00149 -0.01091 0.00998 -0.00079 1.04384 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.09697 0.00149 0.01091 -0.00998 0.00079 2.09775 D7 -2.09697 -0.00149 -0.01091 0.00998 -0.00079 -2.09775 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.073956 0.000450 NO RMS Force 0.021128 0.000300 NO Maximum Displacement 0.479576 0.001800 NO RMS Displacement 0.127048 0.001200 NO Predicted change in Energy=-3.327089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363352 0.139760 0.000000 2 8 0 0.046721 1.297536 0.000000 3 8 0 -0.544912 -0.810490 0.000000 4 6 0 1.775784 -0.353694 0.000000 5 1 0 2.272597 0.022295 -0.891670 6 1 0 2.272597 0.022295 0.891670 7 1 0 1.809572 -1.438904 0.000000 8 8 0 -1.804592 -0.259763 0.000000 9 1 0 -1.571663 0.691819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200292 0.000000 3 O 1.314503 2.189475 0.000000 4 C 1.496149 2.390862 2.365226 0.000000 5 H 2.110472 2.715850 3.070336 1.087780 0.000000 6 H 2.110472 2.715850 3.070336 1.087780 1.783339 7 H 2.140965 3.255111 2.436904 1.085736 1.773294 8 O 2.204449 2.419201 1.374806 3.581608 4.183073 9 H 2.012226 1.728022 1.819657 3.506922 4.002709 6 7 8 9 6 H 0.000000 7 H 1.773294 0.000000 8 O 4.183073 3.801652 0.000000 9 H 4.002709 3.996591 0.979675 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.409591 0.000000 2 8 0 1.195196 0.520074 0.000000 3 8 0 -0.570406 -0.774704 0.000000 4 6 0 -0.958388 1.558484 0.000000 5 1 0 -0.780997 2.155747 0.891670 6 1 0 -0.780997 2.155747 -0.891670 7 1 0 -1.986240 1.208707 0.000000 8 8 0 0.387915 -1.760459 0.000000 9 1 0 1.196923 -1.207947 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4703056 4.4357582 3.2649852 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.4732399784 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.409591 0.000000 2 O 2 1.7500 1.100 1.195196 0.520074 0.000000 3 O 3 1.7500 1.100 -0.570406 -0.774704 -0.000000 4 C 4 1.9255 1.100 -0.958388 1.558484 0.000000 5 H 5 1.4430 1.100 -0.780997 2.155747 0.891670 6 H 6 1.4430 1.100 -0.780997 2.155747 -0.891670 7 H 7 1.4430 1.100 -1.986240 1.208707 0.000000 8 O 8 1.7500 1.100 0.387915 -1.760459 -0.000000 9 H 9 1.4430 1.100 1.196923 -1.207947 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.62D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997603 -0.000000 0.000000 -0.069196 Ang= -7.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2528172. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 499 156. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 523 499. Error on total polarization charges = 0.00798 SCF Done: E(RM062X) = -304.225201498 A.U. after 24 cycles NFock= 24 Conv=0.76D-12 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030906100 0.004045995 0.000000000 2 8 -0.004593300 0.017239843 -0.000000000 3 8 0.007614374 -0.023990707 -0.000000000 4 6 -0.004553805 -0.007874364 -0.000000000 5 1 0.000433793 0.001691599 0.001312295 6 1 0.000433793 0.001691599 -0.001312295 7 1 0.000300310 -0.000579065 -0.000000000 8 8 -0.024316491 0.001702109 -0.000000000 9 1 -0.006224773 0.006072990 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030906100 RMS 0.009973911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031098009 RMS 0.010577256 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 2 3 DE= -2.07D-02 DEPred=-3.33D-02 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4853D-01 1.3190D+00 Trust test= 6.21D-01 RLast= 4.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00959 0.01612 0.03734 0.07537 Eigenvalues --- 0.07804 0.15919 0.16000 0.16004 0.16125 Eigenvalues --- 0.21062 0.24167 0.27286 0.33791 0.34864 Eigenvalues --- 0.34873 0.35545 0.37682 0.54973 0.60519 Eigenvalues --- 0.81969 RFO step: Lambda=-3.97514317D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15776. Iteration 1 RMS(Cart)= 0.06796029 RMS(Int)= 0.00235158 Iteration 2 RMS(Cart)= 0.00379769 RMS(Int)= 0.00003954 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00003920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003920 ClnCor: largest displacement from symmetrization is 2.76D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26822 0.01784 0.01722 -0.00719 0.01003 2.27825 R2 2.48405 0.02756 -0.01399 0.04870 0.03471 2.51876 R3 2.82731 -0.00152 -0.00133 -0.00002 -0.00135 2.82596 R4 2.59801 0.03110 0.06202 -0.01375 0.04827 2.64628 R5 2.05561 -0.00029 -0.00005 -0.00116 -0.00121 2.05440 R6 2.05561 -0.00029 -0.00005 -0.00116 -0.00121 2.05440 R7 2.05174 0.00059 0.00014 0.00191 0.00205 2.05380 R8 1.85132 0.00442 -0.00302 0.01285 0.00983 1.86115 A1 2.11183 0.00469 0.00318 0.01800 0.02119 2.13301 A2 2.17386 0.00443 -0.01240 0.03883 0.02643 2.20029 A3 1.99750 -0.00912 0.00922 -0.05683 -0.04762 1.94988 A4 1.92145 0.02715 0.01099 0.05663 0.06762 1.98907 A5 1.89354 -0.00052 -0.00190 -0.00397 -0.00596 1.88758 A6 1.89354 -0.00052 -0.00190 -0.00397 -0.00596 1.88758 A7 1.93803 0.00122 0.00179 0.01250 0.01424 1.95227 A8 1.92183 -0.00153 0.00200 -0.02277 -0.02090 1.90092 A9 1.90844 0.00065 0.00001 0.00881 0.00878 1.91723 A10 1.90844 0.00065 0.00001 0.00881 0.00878 1.91723 A11 1.74289 0.01387 0.00879 0.03093 0.03972 1.78262 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04384 0.00121 -0.00012 0.01596 0.01579 -1.02804 D4 1.04384 -0.00121 0.00012 -0.01596 -0.01579 1.02804 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.09775 0.00121 -0.00012 0.01596 0.01579 2.11355 D7 -2.09775 -0.00121 0.00012 -0.01596 -0.01579 -2.11355 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031098 0.000450 NO RMS Force 0.010577 0.000300 NO Maximum Displacement 0.261567 0.001800 NO RMS Displacement 0.070492 0.001200 NO Predicted change in Energy=-3.174644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400194 0.188540 0.000000 2 8 0 0.103027 1.356940 0.000000 3 8 0 -0.517589 -0.778013 0.000000 4 6 0 1.788706 -0.366754 0.000000 5 1 0 2.301277 0.002908 -0.884589 6 1 0 2.301277 0.002908 0.884589 7 1 0 1.789835 -1.453575 0.000000 8 8 0 -1.837192 -0.309370 0.000000 9 1 0 -1.710079 0.667270 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205599 0.000000 3 O 1.332872 2.223328 0.000000 4 C 1.495432 2.410941 2.342676 0.000000 5 H 2.105012 2.729140 3.055869 1.087141 0.000000 6 H 2.105012 2.729140 3.055869 1.087141 1.769178 7 H 2.151196 3.277853 2.404286 1.086822 1.779161 8 O 2.292119 2.557546 1.400350 3.626353 4.243459 9 H 2.163893 1.939844 1.873732 3.648383 4.161112 6 7 8 9 6 H 0.000000 7 H 1.779161 0.000000 8 O 4.243459 3.803227 0.000000 9 H 4.161112 4.092356 0.984877 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.443693 0.000000 2 8 0 1.188051 0.648640 0.000000 3 8 0 -0.508458 -0.788386 0.000000 4 6 0 -1.073090 1.485227 0.000000 5 1 0 -0.944490 2.103968 0.884589 6 1 0 -0.944490 2.103968 -0.884589 7 1 0 -2.065967 1.043213 0.000000 8 8 0 0.457417 -1.802322 0.000000 9 1 0 1.297405 -1.288120 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9590882 4.2984681 3.1481421 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6329091964 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.443693 0.000000 2 O 2 1.7500 1.100 1.188051 0.648640 0.000000 3 O 3 1.7500 1.100 -0.508458 -0.788386 -0.000000 4 C 4 1.9255 1.100 -1.073090 1.485227 0.000000 5 H 5 1.4430 1.100 -0.944490 2.103968 0.884589 6 H 6 1.4430 1.100 -0.944490 2.103968 -0.884589 7 H 7 1.4430 1.100 -2.065967 1.043213 0.000000 8 O 8 1.7500 1.100 0.457417 -1.802322 -0.000000 9 H 9 1.4430 1.100 1.297405 -1.288120 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.87D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999553 -0.000000 0.000000 -0.029904 Ang= -3.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2600283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 517. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 915 122. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 517. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 923 642. Error on total polarization charges = 0.00798 SCF Done: E(RM062X) = -304.227637291 A.U. after 25 cycles NFock= 25 Conv=0.78D-12 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006306113 0.008675087 0.000000000 2 8 -0.003669556 -0.002165522 0.000000000 3 8 0.000257264 -0.012476372 -0.000000000 4 6 -0.001670150 -0.003099041 0.000000000 5 1 0.000623356 0.000745654 -0.000000190 6 1 0.000623356 0.000745654 0.000000190 7 1 -0.000470012 0.001033042 0.000000000 8 8 -0.000764001 0.011963746 -0.000000000 9 1 -0.001236369 -0.005422247 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012476372 RMS 0.004212505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013569450 RMS 0.003344661 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.44D-03 DEPred=-3.17D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.6949D-01 Trust test= 7.67D-01 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00959 0.01607 0.03734 0.07414 Eigenvalues --- 0.07645 0.14678 0.16000 0.16001 0.16084 Eigenvalues --- 0.20628 0.23340 0.29772 0.34071 0.34873 Eigenvalues --- 0.34968 0.35705 0.47427 0.55971 0.59758 Eigenvalues --- 0.78968 RFO step: Lambda=-8.30379550D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.10922. Iteration 1 RMS(Cart)= 0.02012036 RMS(Int)= 0.00028021 Iteration 2 RMS(Cart)= 0.00041241 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000372 ClnCor: largest displacement from symmetrization is 5.76D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27825 -0.00119 -0.00110 -0.00001 -0.00110 2.27715 R2 2.51876 0.00550 -0.00379 0.01529 0.01150 2.53026 R3 2.82596 -0.00062 0.00015 -0.00191 -0.00176 2.82420 R4 2.64628 0.00407 -0.00527 0.03037 0.02510 2.67138 R5 2.05440 0.00055 0.00013 0.00110 0.00123 2.05563 R6 2.05440 0.00055 0.00013 0.00110 0.00123 2.05563 R7 2.05380 -0.00103 -0.00022 -0.00207 -0.00229 2.05150 R8 1.86115 -0.00554 -0.00107 -0.00609 -0.00716 1.85399 A1 2.13301 -0.00526 -0.00231 -0.01378 -0.01609 2.11692 A2 2.20029 0.00406 -0.00289 0.02049 0.01760 2.21789 A3 1.94988 0.00121 0.00520 -0.00671 -0.00151 1.94837 A4 1.98907 -0.01357 -0.00739 -0.03080 -0.03818 1.95089 A5 1.88758 0.00019 0.00065 -0.00044 0.00022 1.88780 A6 1.88758 0.00019 0.00065 -0.00044 0.00022 1.88780 A7 1.95227 -0.00054 -0.00156 0.00058 -0.00097 1.95130 A8 1.90092 -0.00070 0.00228 -0.00966 -0.00737 1.89356 A9 1.91723 0.00042 -0.00096 0.00473 0.00377 1.92100 A10 1.91723 0.00042 -0.00096 0.00473 0.00377 1.92100 A11 1.78262 0.00098 -0.00434 0.01439 0.01005 1.79267 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02804 0.00031 -0.00172 0.00596 0.00424 -1.02380 D4 1.02804 -0.00031 0.00172 -0.00596 -0.00424 1.02380 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.11355 0.00031 -0.00172 0.00596 0.00424 2.11779 D7 -2.11355 -0.00031 0.00172 -0.00596 -0.00424 -2.11779 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013569 0.000450 NO RMS Force 0.003345 0.000300 NO Maximum Displacement 0.057268 0.001800 NO RMS Displacement 0.020365 0.001200 NO Predicted change in Energy=-4.551387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397715 0.178375 0.000000 2 8 0 0.072722 1.338739 0.000000 3 8 0 -0.516530 -0.799870 0.000000 4 6 0 1.788898 -0.367650 0.000000 5 1 0 2.300958 0.008890 -0.882785 6 1 0 2.300958 0.008890 0.882785 7 1 0 1.795946 -1.453235 0.000000 8 8 0 -1.833729 -0.286706 0.000000 9 1 0 -1.687481 0.683420 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205016 0.000000 3 O 1.338958 2.218303 0.000000 4 C 1.494502 2.420129 2.345594 0.000000 5 H 2.104844 2.740957 3.061313 1.087794 0.000000 6 H 2.104844 2.740957 3.061313 1.087794 1.765570 7 H 2.148768 3.280948 2.403004 1.085608 1.781054 8 O 2.279395 2.505320 1.413631 3.623532 4.238198 9 H 2.145486 1.878232 1.889782 3.631798 4.140283 6 7 8 9 6 H 0.000000 7 H 1.781054 0.000000 8 O 4.238198 3.812523 0.000000 9 H 4.140283 4.086509 0.981088 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.443514 0.000000 2 8 0 1.194397 0.603138 0.000000 3 8 0 -0.537729 -0.782722 0.000000 4 6 0 -1.051003 1.506025 0.000000 5 1 0 -0.907266 2.125158 0.882785 6 1 0 -0.907266 2.125158 -0.882785 7 1 0 -2.051148 1.083823 0.000000 8 8 0 0.453868 -1.790238 0.000000 9 1 0 1.287404 -1.272790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0129995 4.3233446 3.1656810 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7314201629 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.443514 0.000000 2 O 2 1.7500 1.100 1.194397 0.603138 0.000000 3 O 3 1.7500 1.100 -0.537729 -0.782722 -0.000000 4 C 4 1.9255 1.100 -1.051003 1.506025 0.000000 5 H 5 1.4430 1.100 -0.907266 2.125158 0.882785 6 H 6 1.4430 1.100 -0.907266 2.125158 -0.882785 7 H 7 1.4430 1.100 -2.051148 1.083823 0.000000 8 O 8 1.7500 1.100 0.453868 -1.790238 -0.000000 9 H 9 1.4430 1.100 1.287404 -1.272790 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.79D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.000000 0.000000 0.007238 Ang= 0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2583552. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 803 251. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 914 854. Error on total polarization charges = 0.00796 SCF Done: E(RM062X) = -304.228013541 A.U. after 23 cycles NFock= 23 Conv=0.96D-12 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003299245 0.003515951 -0.000000000 2 8 0.001309709 -0.000338759 0.000000000 3 8 -0.006807454 -0.000534207 -0.000000000 4 6 -0.000810870 0.000113184 0.000000000 5 1 0.000329131 0.000228063 -0.000019059 6 1 0.000329131 0.000228063 0.000019059 7 1 -0.000469533 0.000374942 0.000000000 8 8 0.000958859 -0.001001037 0.000000000 9 1 0.001861782 -0.002586200 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006807454 RMS 0.001775687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005732734 RMS 0.001700916 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.76D-04 DEPred=-4.55D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 1.4270D+00 1.6735D-01 Trust test= 8.27D-01 RLast= 5.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00959 0.01584 0.03734 0.07405 Eigenvalues --- 0.07600 0.14816 0.15727 0.16000 0.16004 Eigenvalues --- 0.19127 0.27752 0.33699 0.34873 0.34905 Eigenvalues --- 0.35582 0.37759 0.45603 0.54050 0.57198 Eigenvalues --- 0.77345 RFO step: Lambda=-1.59296031D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15296. Iteration 1 RMS(Cart)= 0.00716821 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27715 -0.00068 0.00017 -0.00173 -0.00156 2.27559 R2 2.53026 0.00573 -0.00176 0.01427 0.01251 2.54278 R3 2.82420 -0.00092 0.00027 -0.00331 -0.00304 2.82116 R4 2.67138 -0.00393 -0.00384 -0.00400 -0.00784 2.66353 R5 2.05563 0.00025 -0.00019 0.00113 0.00094 2.05657 R6 2.05563 0.00025 -0.00019 0.00113 0.00094 2.05657 R7 2.05150 -0.00038 0.00035 -0.00185 -0.00150 2.05001 R8 1.85399 -0.00228 0.00110 -0.00571 -0.00461 1.84938 A1 2.11692 0.00149 0.00246 -0.00164 0.00082 2.11774 A2 2.21789 -0.00117 -0.00269 0.00613 0.00343 2.22133 A3 1.94837 -0.00032 0.00023 -0.00449 -0.00426 1.94412 A4 1.95089 0.00206 0.00584 -0.00192 0.00392 1.95481 A5 1.88780 0.00029 -0.00003 0.00197 0.00193 1.88973 A6 1.88780 0.00029 -0.00003 0.00197 0.00193 1.88973 A7 1.95130 -0.00072 0.00015 -0.00437 -0.00421 1.94709 A8 1.89356 -0.00033 0.00113 -0.00670 -0.00557 1.88799 A9 1.92100 0.00024 -0.00058 0.00347 0.00290 1.92389 A10 1.92100 0.00024 -0.00058 0.00347 0.00290 1.92389 A11 1.79267 -0.00413 -0.00154 -0.01118 -0.01272 1.77995 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02380 0.00004 -0.00065 0.00290 0.00225 -1.02155 D4 1.02380 -0.00004 0.00065 -0.00290 -0.00225 1.02155 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 2.11779 0.00004 -0.00065 0.00290 0.00225 2.12004 D7 -2.11779 -0.00004 0.00065 -0.00290 -0.00225 -2.12004 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005733 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.021256 0.001800 NO RMS Displacement 0.007173 0.001200 NO Predicted change in Energy=-9.257305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399548 0.184497 0.000000 2 8 0 0.075770 1.344344 0.000000 3 8 0 -0.519249 -0.798558 0.000000 4 6 0 1.786881 -0.366897 0.000000 5 1 0 2.303250 0.008402 -0.881415 6 1 0 2.303250 0.008402 0.881415 7 1 0 1.784698 -1.451711 0.000000 8 8 0 -1.834560 -0.292006 0.000000 9 1 0 -1.680131 0.674381 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204191 0.000000 3 O 1.345580 2.223978 0.000000 4 C 1.492892 2.419967 2.346181 0.000000 5 H 2.105228 2.742864 3.065058 1.088292 0.000000 6 H 2.105228 2.742864 3.065058 1.088292 1.762830 7 H 2.143785 3.276943 2.394740 1.084816 1.782616 8 O 2.284358 2.515353 1.409481 3.622215 4.241298 9 H 2.136599 1.879372 1.875419 3.620004 4.133733 6 7 8 9 6 H 0.000000 7 H 1.782616 0.000000 8 O 4.241298 3.800518 0.000000 9 H 4.133733 4.065133 0.978649 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.447283 0.000000 2 8 0 1.192033 0.617969 0.000000 3 8 0 -0.529842 -0.789590 0.000000 4 6 0 -1.063370 1.495123 0.000000 5 1 0 -0.927779 2.118904 0.881415 6 1 0 -0.927779 2.118904 -0.881415 7 1 0 -2.055463 1.056287 0.000000 8 8 0 0.463481 -1.789563 0.000000 9 1 0 1.285866 -1.259059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9679125 4.3217033 3.1608740 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6633457643 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.447283 0.000000 2 O 2 1.7500 1.100 1.192033 0.617969 0.000000 3 O 3 1.7500 1.100 -0.529842 -0.789590 -0.000000 4 C 4 1.9255 1.100 -1.063370 1.495123 0.000000 5 H 5 1.4430 1.100 -0.927779 2.118904 0.881415 6 H 6 1.4430 1.100 -0.927779 2.118904 -0.881415 7 H 7 1.4430 1.100 -2.055463 1.056287 0.000000 8 O 8 1.7500 1.100 0.463481 -1.789563 -0.000000 9 H 9 1.4430 1.100 1.285866 -1.259059 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.75D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000000 0.000000 -0.004062 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2656443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 911 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-14 for 522 506. Error on total polarization charges = 0.00797 SCF Done: E(RM062X) = -304.228105448 A.U. after 22 cycles NFock= 22 Conv=0.23D-12 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320320 0.000419889 0.000000000 2 8 0.000269915 -0.000782224 -0.000000000 3 8 -0.001135546 -0.000179697 0.000000000 4 6 0.000068794 0.000807147 0.000000000 5 1 -0.000063383 -0.000113502 -0.000042231 6 1 -0.000063383 -0.000113502 0.000042231 7 1 0.000025432 -0.000079146 -0.000000000 8 8 0.000729002 -0.000171278 -0.000000000 9 1 -0.000151151 0.000212312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135546 RMS 0.000365888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826012 RMS 0.000294187 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.19D-05 DEPred=-9.26D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.4270D+00 7.0743D-02 Trust test= 9.93D-01 RLast= 2.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00959 0.01582 0.03734 0.07416 Eigenvalues --- 0.07722 0.14698 0.15997 0.16000 0.16473 Eigenvalues --- 0.20633 0.27930 0.32571 0.34871 0.34873 Eigenvalues --- 0.35531 0.37732 0.44308 0.51506 0.57297 Eigenvalues --- 0.79465 RFO step: Lambda=-7.16893645D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00507. Iteration 1 RMS(Cart)= 0.00142542 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.38D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27559 -0.00083 0.00001 -0.00130 -0.00130 2.27430 R2 2.54278 0.00048 -0.00006 0.00142 0.00136 2.54413 R3 2.82116 -0.00022 0.00002 -0.00074 -0.00072 2.82044 R4 2.66353 -0.00053 0.00004 -0.00212 -0.00208 2.66145 R5 2.05657 -0.00003 -0.00000 -0.00008 -0.00009 2.05649 R6 2.05657 -0.00003 -0.00000 -0.00008 -0.00009 2.05649 R7 2.05001 0.00008 0.00001 0.00019 0.00020 2.05020 R8 1.84938 0.00018 0.00002 0.00028 0.00030 1.84968 A1 2.11774 -0.00033 -0.00000 -0.00098 -0.00098 2.11676 A2 2.22133 -0.00044 -0.00002 -0.00151 -0.00153 2.21980 A3 1.94412 0.00077 0.00002 0.00249 0.00251 1.94663 A4 1.95481 -0.00031 -0.00002 -0.00049 -0.00051 1.95430 A5 1.88973 0.00000 -0.00001 0.00018 0.00017 1.88990 A6 1.88973 0.00000 -0.00001 0.00018 0.00017 1.88990 A7 1.94709 0.00000 0.00002 -0.00033 -0.00031 1.94678 A8 1.88799 0.00010 0.00003 0.00094 0.00096 1.88895 A9 1.92389 -0.00005 -0.00001 -0.00045 -0.00046 1.92343 A10 1.92389 -0.00005 -0.00001 -0.00045 -0.00046 1.92343 A11 1.77995 0.00034 0.00006 0.00203 0.00209 1.78204 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02155 -0.00006 -0.00001 -0.00065 -0.00066 -1.02221 D4 1.02155 0.00006 0.00001 0.00065 0.00066 1.02221 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.12004 -0.00006 -0.00001 -0.00065 -0.00066 2.11938 D7 -2.12004 0.00006 0.00001 0.00065 0.00066 -2.11938 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.003796 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-3.586840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399524 0.183071 0.000000 2 8 0 0.076211 1.342335 0.000000 3 8 0 -0.520965 -0.799384 0.000000 4 6 0 1.787212 -0.366393 0.000000 5 1 0 2.303011 0.008924 -0.881686 6 1 0 2.303011 0.008924 0.881686 7 1 0 1.786091 -1.451314 0.000000 8 8 0 -1.834370 -0.290955 0.000000 9 1 0 -1.680267 0.675647 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203505 0.000000 3 O 1.346298 2.223416 0.000000 4 C 1.492511 2.418114 2.348439 0.000000 5 H 2.104984 2.741166 3.066851 1.088247 0.000000 6 H 2.104984 2.741166 3.066851 1.088247 1.763372 7 H 2.143310 3.275387 2.397398 1.084921 1.782377 8 O 2.283634 2.513554 1.408379 3.622368 4.240898 9 H 2.137326 1.878746 1.876085 3.620671 4.133811 6 7 8 9 6 H 0.000000 7 H 1.782377 0.000000 8 O 4.240898 3.801864 0.000000 9 H 4.133811 4.066890 0.978809 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.446998 0.000000 2 8 0 1.191679 0.615302 0.000000 3 8 0 -0.531284 -0.790037 0.000000 4 6 0 -1.059479 1.498232 0.000000 5 1 0 -0.922296 2.121202 0.881686 6 1 0 -0.922296 2.121202 -0.881686 7 1 0 -2.053040 1.062469 0.000000 8 8 0 0.460833 -1.789655 0.000000 9 1 0 1.284689 -1.261140 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9876446 4.3204314 3.1618676 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6995969221 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.446998 0.000000 2 O 2 1.7500 1.100 1.191679 0.615302 0.000000 3 O 3 1.7500 1.100 -0.531284 -0.790037 -0.000000 4 C 4 1.9255 1.100 -1.059479 1.498232 0.000000 5 H 5 1.4430 1.100 -0.922296 2.121202 0.881686 6 H 6 1.4430 1.100 -0.922296 2.121202 -0.881686 7 H 7 1.4430 1.100 -2.053040 1.062469 0.000000 8 O 8 1.7500 1.100 0.460833 -1.789655 -0.000000 9 H 9 1.4430 1.100 1.284689 -1.261140 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.73D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000953 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2633907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 811 2. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 516 504. Error on total polarization charges = 0.00797 SCF Done: E(RM062X) = -304.228109095 A.U. after 25 cycles NFock= 25 Conv=0.95D-12 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188214 -0.000324037 0.000000000 2 8 -0.000034651 0.000348791 0.000000000 3 8 -0.000095683 -0.000088150 0.000000000 4 6 0.000003423 0.000237137 0.000000000 5 1 -0.000048612 -0.000057031 -0.000021352 6 1 -0.000048612 -0.000057031 0.000021352 7 1 0.000062360 -0.000054772 0.000000000 8 8 -0.000070722 0.000011941 0.000000000 9 1 0.000044282 -0.000016847 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348791 RMS 0.000115930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345263 RMS 0.000086221 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -3.65D-06 DEPred=-3.59D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-03 DXNew= 1.4270D+00 1.5305D-02 Trust test= 1.02D+00 RLast= 5.10D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00959 0.01583 0.03734 0.07419 Eigenvalues --- 0.07492 0.15233 0.15974 0.16000 0.16588 Eigenvalues --- 0.20218 0.26853 0.30329 0.34873 0.34929 Eigenvalues --- 0.35662 0.36919 0.43288 0.52226 0.58728 Eigenvalues --- 0.86762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.24082175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15463 -0.15463 Iteration 1 RMS(Cart)= 0.00065553 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.66D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27430 0.00035 -0.00020 0.00068 0.00048 2.27477 R2 2.54413 0.00015 0.00021 -0.00007 0.00014 2.54427 R3 2.82044 -0.00005 -0.00011 -0.00012 -0.00023 2.82021 R4 2.66145 0.00002 -0.00032 0.00041 0.00008 2.66154 R5 2.05649 -0.00003 -0.00001 -0.00007 -0.00008 2.05641 R6 2.05649 -0.00003 -0.00001 -0.00007 -0.00008 2.05641 R7 2.05020 0.00005 0.00003 0.00014 0.00017 2.05038 R8 1.84968 -0.00001 0.00005 -0.00007 -0.00002 1.84966 A1 2.11676 0.00001 -0.00015 0.00010 -0.00005 2.11671 A2 2.21980 -0.00013 -0.00024 -0.00054 -0.00077 2.21902 A3 1.94663 0.00012 0.00039 0.00043 0.00082 1.94745 A4 1.95430 -0.00004 -0.00008 -0.00020 -0.00028 1.95402 A5 1.88990 -0.00003 0.00003 -0.00017 -0.00014 1.88976 A6 1.88990 -0.00003 0.00003 -0.00017 -0.00014 1.88976 A7 1.94678 0.00008 -0.00005 0.00047 0.00042 1.94720 A8 1.88895 0.00007 0.00015 0.00061 0.00076 1.88971 A9 1.92343 -0.00005 -0.00007 -0.00036 -0.00044 1.92300 A10 1.92343 -0.00005 -0.00007 -0.00036 -0.00044 1.92300 A11 1.78204 -0.00009 0.00032 -0.00078 -0.00046 1.78159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02221 -0.00002 -0.00010 -0.00027 -0.00037 -1.02259 D4 1.02221 0.00002 0.00010 0.00027 0.00037 1.02259 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.11938 -0.00002 -0.00010 -0.00027 -0.00037 2.11901 D7 -2.11938 0.00002 0.00010 0.00027 0.00037 -2.11901 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-3.120430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399364 0.182470 0.000000 2 8 0 0.076300 1.342066 0.000000 3 8 0 -0.521492 -0.799739 0.000000 4 6 0 1.787214 -0.366256 0.000000 5 1 0 2.302558 0.009075 -0.881893 6 1 0 2.302558 0.009075 0.881893 7 1 0 1.787091 -1.451268 0.000000 8 8 0 -1.834631 -0.290499 0.000000 9 1 0 -1.679505 0.675927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203758 0.000000 3 O 1.346370 2.223664 0.000000 4 C 1.492390 2.417765 2.349049 0.000000 5 H 2.104744 2.740588 3.067111 1.088204 0.000000 6 H 2.104744 2.740588 3.067111 1.088204 1.763787 7 H 2.143568 3.275595 2.398759 1.085012 1.782146 8 O 2.283513 2.513349 1.408424 3.622637 4.240732 9 H 2.136632 1.877922 1.875789 3.619984 4.132705 6 7 8 9 6 H 0.000000 7 H 1.782146 0.000000 8 O 4.240732 3.803190 0.000000 9 H 4.132705 4.067216 0.978797 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.446776 0.000000 2 8 0 1.192057 0.614206 0.000000 3 8 0 -0.532194 -0.789945 0.000000 4 6 0 -1.057777 1.499551 0.000000 5 1 0 -0.919753 2.121967 0.881893 6 1 0 -0.919753 2.121967 -0.881893 7 1 0 -2.052273 1.065697 0.000000 8 8 0 0.459523 -1.790023 0.000000 9 1 0 1.283356 -1.261496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9897372 4.3197649 3.1617131 Basis read from rwf: (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6938938152 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.446776 0.000000 2 O 2 1.7500 1.100 1.192057 0.614206 0.000000 3 O 3 1.7500 1.100 -0.532194 -0.789945 -0.000000 4 C 4 1.9255 1.100 -1.057777 1.499551 0.000000 5 H 5 1.4430 1.100 -0.919753 2.121967 0.881893 6 H 6 1.4430 1.100 -0.919753 2.121967 -0.881893 7 H 7 1.4430 1.100 -2.052273 1.065697 0.000000 8 O 8 1.7500 1.100 0.459523 -1.790023 -0.000000 9 H 9 1.4430 1.100 1.283356 -1.261496 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.73D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000469 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2633907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 926 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 551 504. Error on total polarization charges = 0.00797 SCF Done: E(RM062X) = -304.228109391 A.U. after 21 cycles NFock= 21 Conv=0.79D-12 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040456 0.000025178 -0.000000000 2 8 -0.000000255 -0.000019067 0.000000000 3 8 0.000015481 -0.000001584 0.000000000 4 6 -0.000022905 0.000019612 -0.000000000 5 1 -0.000008326 -0.000009696 -0.000005392 6 1 -0.000008326 -0.000009696 0.000005392 7 1 0.000014766 -0.000009254 0.000000000 8 8 -0.000027612 -0.000029244 -0.000000000 9 1 -0.000003278 0.000033753 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040456 RMS 0.000016377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037745 RMS 0.000014251 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -2.96D-07 DEPred=-3.12D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.91D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00959 0.01583 0.03734 0.07181 Eigenvalues --- 0.07418 0.14379 0.15963 0.16000 0.16925 Eigenvalues --- 0.20881 0.27122 0.30079 0.34873 0.34919 Eigenvalues --- 0.35620 0.37353 0.44587 0.52601 0.59375 Eigenvalues --- 0.84795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.38267302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06276 -0.06020 -0.00257 Iteration 1 RMS(Cart)= 0.00007510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27477 -0.00002 0.00003 -0.00006 -0.00003 2.27474 R2 2.54427 0.00001 0.00001 0.00000 0.00002 2.54429 R3 2.82021 -0.00002 -0.00002 -0.00005 -0.00006 2.82015 R4 2.66154 0.00003 -0.00000 0.00005 0.00005 2.66159 R5 2.05641 -0.00000 -0.00001 -0.00000 -0.00001 2.05640 R6 2.05641 -0.00000 -0.00001 -0.00000 -0.00001 2.05640 R7 2.05038 0.00001 0.00001 0.00002 0.00003 2.05040 R8 1.84966 0.00003 -0.00000 0.00005 0.00005 1.84971 A1 2.11671 -0.00000 -0.00001 -0.00001 -0.00002 2.11669 A2 2.21902 0.00001 -0.00005 0.00009 0.00004 2.21906 A3 1.94745 -0.00001 0.00006 -0.00008 -0.00002 1.94743 A4 1.95402 0.00004 -0.00002 0.00010 0.00008 1.95410 A5 1.88976 -0.00001 -0.00001 -0.00003 -0.00004 1.88972 A6 1.88976 -0.00001 -0.00001 -0.00003 -0.00004 1.88972 A7 1.94720 0.00002 0.00003 0.00010 0.00012 1.94732 A8 1.88971 0.00001 0.00005 0.00007 0.00012 1.88983 A9 1.92300 -0.00001 -0.00003 -0.00005 -0.00008 1.92291 A10 1.92300 -0.00001 -0.00003 -0.00005 -0.00008 1.92291 A11 1.78159 0.00002 -0.00002 0.00006 0.00003 1.78162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02259 -0.00000 -0.00003 -0.00003 -0.00005 -1.02264 D4 1.02259 0.00000 0.00003 0.00003 0.00005 1.02264 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 2.11901 -0.00000 -0.00003 -0.00003 -0.00005 2.11895 D7 -2.11901 0.00000 0.00003 0.00003 0.00005 -2.11895 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.330760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3464 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4924 -DE/DX = 0.0 ! ! R4 R(3,8) 1.4084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0882 -DE/DX = 0.0 ! ! R7 R(4,7) 1.085 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9788 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2786 -DE/DX = 0.0 ! ! A2 A(2,1,4) 127.1407 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.5807 -DE/DX = 0.0 ! ! A4 A(1,3,8) 111.957 -DE/DX = 0.0 ! ! A5 A(1,4,5) 108.2752 -DE/DX = 0.0 ! ! A6 A(1,4,6) 108.2752 -DE/DX = 0.0 ! ! A7 A(1,4,7) 111.5663 -DE/DX = 0.0 ! ! A8 A(5,4,6) 108.2723 -DE/DX = 0.0 ! ! A9 A(5,4,7) 110.1795 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.1795 -DE/DX = 0.0 ! ! A11 A(3,8,9) 102.0774 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -58.5899 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 58.5899 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 121.4101 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -121.4101 -DE/DX = 0.0 ! ! D8 D(3,1,4,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399364 0.182470 0.000000 2 8 0 0.076300 1.342066 0.000000 3 8 0 -0.521492 -0.799739 0.000000 4 6 0 1.787214 -0.366256 0.000000 5 1 0 2.302558 0.009075 -0.881893 6 1 0 2.302558 0.009075 0.881893 7 1 0 1.787091 -1.451268 0.000000 8 8 0 -1.834631 -0.290499 0.000000 9 1 0 -1.679505 0.675927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203758 0.000000 3 O 1.346370 2.223664 0.000000 4 C 1.492390 2.417765 2.349049 0.000000 5 H 2.104744 2.740588 3.067111 1.088204 0.000000 6 H 2.104744 2.740588 3.067111 1.088204 1.763787 7 H 2.143568 3.275595 2.398759 1.085012 1.782146 8 O 2.283513 2.513349 1.408424 3.622637 4.240732 9 H 2.136632 1.877922 1.875789 3.619984 4.132705 6 7 8 9 6 H 0.000000 7 H 1.782146 0.000000 8 O 4.240732 3.803190 0.000000 9 H 4.132705 4.067216 0.978797 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.446776 0.000000 2 8 0 1.192057 0.614206 0.000000 3 8 0 -0.532194 -0.789945 0.000000 4 6 0 -1.057777 1.499551 0.000000 5 1 0 -0.919753 2.121967 0.881893 6 1 0 -0.919753 2.121967 -0.881893 7 1 0 -2.052273 1.065697 0.000000 8 8 0 0.459523 -1.790023 0.000000 9 1 0 1.283356 -1.261496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9897372 4.3197649 3.1617131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.74385 -19.70738 -19.64701 -10.69981 -10.55937 Alpha occ. eigenvalues -- -1.32962 -1.19774 -1.06897 -0.86120 -0.72836 Alpha occ. eigenvalues -- -0.61808 -0.59978 -0.59869 -0.51502 -0.50899 Alpha occ. eigenvalues -- -0.49729 -0.47973 -0.45124 -0.39553 -0.37582 Alpha virt. eigenvalues -- 0.00983 0.02474 0.02726 0.04593 0.05609 Alpha virt. eigenvalues -- 0.05956 0.07720 0.08454 0.09263 0.09384 Alpha virt. eigenvalues -- 0.09860 0.11647 0.12954 0.13773 0.14584 Alpha virt. eigenvalues -- 0.17512 0.18053 0.19045 0.21015 0.21491 Alpha virt. eigenvalues -- 0.22640 0.24765 0.25067 0.26290 0.26689 Alpha virt. eigenvalues -- 0.27521 0.28942 0.30056 0.30306 0.30717 Alpha virt. eigenvalues -- 0.31473 0.32971 0.34280 0.35453 0.36089 Alpha virt. eigenvalues -- 0.36117 0.37865 0.39650 0.40378 0.41020 Alpha virt. eigenvalues -- 0.41732 0.42415 0.42510 0.43506 0.44260 Alpha virt. eigenvalues -- 0.47064 0.49269 0.49866 0.52289 0.52648 Alpha virt. eigenvalues -- 0.52938 0.54504 0.57712 0.58954 0.59100 Alpha virt. eigenvalues -- 0.59624 0.61487 0.62030 0.64190 0.64835 Alpha virt. eigenvalues -- 0.67047 0.69875 0.71179 0.71208 0.72367 Alpha virt. eigenvalues -- 0.72871 0.73511 0.76285 0.76857 0.79603 Alpha virt. eigenvalues -- 0.79714 0.83267 0.83878 0.84167 0.88709 Alpha virt. eigenvalues -- 0.90364 0.92182 0.92934 0.98982 1.01272 Alpha virt. eigenvalues -- 1.02504 1.03773 1.04455 1.06898 1.09782 Alpha virt. eigenvalues -- 1.11899 1.13496 1.13585 1.17299 1.20025 Alpha virt. eigenvalues -- 1.22613 1.22816 1.26911 1.28869 1.34516 Alpha virt. eigenvalues -- 1.34646 1.40980 1.44170 1.46793 1.48193 Alpha virt. eigenvalues -- 1.52348 1.54171 1.60438 1.62251 1.62275 Alpha virt. eigenvalues -- 1.65233 1.69291 1.70821 1.74890 1.79985 Alpha virt. eigenvalues -- 1.80766 1.88325 1.90364 1.98411 1.99011 Alpha virt. eigenvalues -- 2.04415 2.06871 2.07958 2.17544 2.21286 Alpha virt. eigenvalues -- 2.23345 2.28572 2.31575 2.34743 2.40058 Alpha virt. eigenvalues -- 2.44018 2.49814 2.59439 2.63839 2.70551 Alpha virt. eigenvalues -- 2.74691 2.76278 2.76408 2.80457 2.80729 Alpha virt. eigenvalues -- 2.87528 2.91945 2.93399 2.97073 2.98971 Alpha virt. eigenvalues -- 3.02007 3.02842 3.06893 3.07977 3.11484 Alpha virt. eigenvalues -- 3.15621 3.16939 3.23323 3.26366 3.26833 Alpha virt. eigenvalues -- 3.32469 3.32662 3.35999 3.37828 3.40776 Alpha virt. eigenvalues -- 3.41764 3.43695 3.47177 3.48663 3.50643 Alpha virt. eigenvalues -- 3.53905 3.55771 3.57463 3.60982 3.65485 Alpha virt. eigenvalues -- 3.72235 3.81214 3.83765 3.88905 3.91854 Alpha virt. eigenvalues -- 3.94970 3.96981 4.00236 4.01494 4.04649 Alpha virt. eigenvalues -- 4.08429 4.08796 4.14642 4.20522 4.25056 Alpha virt. eigenvalues -- 4.30074 4.33237 4.35952 4.46927 4.56717 Alpha virt. eigenvalues -- 4.65836 4.66876 4.69653 4.75625 4.77684 Alpha virt. eigenvalues -- 4.78600 4.83230 4.95624 5.00907 5.04309 Alpha virt. eigenvalues -- 5.10075 5.14202 5.16187 5.20269 5.23408 Alpha virt. eigenvalues -- 5.26531 5.31715 5.35017 5.37684 5.49004 Alpha virt. eigenvalues -- 5.51297 5.54257 5.57670 5.58782 5.63824 Alpha virt. eigenvalues -- 5.69261 5.90285 6.00172 6.02361 6.13558 Alpha virt. eigenvalues -- 6.21857 6.33901 6.36193 6.41315 6.42703 Alpha virt. eigenvalues -- 6.51454 6.52673 6.62024 6.64016 6.72066 Alpha virt. eigenvalues -- 6.73132 6.82226 6.88178 7.01204 7.03357 Alpha virt. eigenvalues -- 7.08150 7.14454 7.22718 7.30982 7.44054 Alpha virt. eigenvalues -- 7.59346 8.25185 23.54925 23.78959 43.99337 Alpha virt. eigenvalues -- 44.34440 44.66340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814120 0.244399 0.113973 -0.004854 -0.037819 -0.037819 2 O 0.244399 8.617137 -0.072687 -0.078726 0.000482 0.000482 3 O 0.113973 -0.072687 8.454935 -0.030885 -0.010069 -0.010069 4 C -0.004854 -0.078726 -0.030885 5.717139 0.403815 0.403815 5 H -0.037819 0.000482 -0.010069 0.403815 0.378064 0.010851 6 H -0.037819 0.000482 -0.010069 0.403815 0.010851 0.378064 7 H -0.078553 0.002535 0.032168 0.432291 0.006019 0.006019 8 O -0.012935 -0.038156 -0.343569 0.014713 0.002055 0.002055 9 H 0.005417 -0.004146 0.016831 0.000726 0.000192 0.000192 7 8 9 1 C -0.078553 -0.012935 0.005417 2 O 0.002535 -0.038156 -0.004146 3 O 0.032168 -0.343569 0.016831 4 C 0.432291 0.014713 0.000726 5 H 0.006019 0.002055 0.000192 6 H 0.006019 0.002055 0.000192 7 H 0.388660 -0.001814 -0.000504 8 O -0.001814 8.485130 0.245591 9 H -0.000504 0.245591 0.402720 Mulliken charges: 1 1 C 0.994071 2 O -0.671319 3 O -0.150627 4 C -0.858035 5 H 0.246410 6 H 0.246410 7 H 0.213179 8 O -0.353070 9 H 0.332981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.994071 2 O -0.671319 3 O -0.150627 4 C -0.152036 8 O -0.020089 Electronic spatial extent (au): = 390.5595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6798 Y= 2.2715 Z= 0.0000 Tot= 2.8252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6594 YY= -30.0755 ZZ= -28.4885 XY= -5.2938 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4151 YY= -1.0010 ZZ= 0.5859 XY= -5.2938 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1962 YYY= 5.9999 ZZZ= 0.0000 XYY= -1.7299 XXY= -6.2380 XXZ= 0.0000 XZZ= 0.4133 YZZ= 0.6527 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.5523 YYYY= -292.4581 ZZZZ= -31.2709 XXXY= 22.4979 XXXZ= 0.0000 YYYX= 27.3739 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1906 XXZZ= -32.0492 YYZZ= -50.4262 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 10.5100 N-N= 1.826938938152D+02 E-N=-1.080520197447D+03 KE= 3.029382758467D+02 Symmetry A' KE= 2.875881915150D+02 Symmetry A" KE= 1.535008433174D+01 1\1\GINC-CX1-133-1-19\FOpt\RM062X\Gen\C2H4O3\RZEPA\16-Feb-2018\0\\# op t freq gen scrf=(solvent=dichloromethane) integral=(acc2e=14,grid=ultr afine) m062x scf=conver=12\\Title Card Required\\0,1\C,0.3993643765,0. 1824702536,0.\O,0.0763000176,1.342065874,0.\O,-0.5214921604,-0.7997385 841,0.\C,1.7872140441,-0.3662558197,0.\H,2.3025575132,0.0090753759,-0. 8818932544\H,2.3025575132,0.0090753759,0.8818932544\H,1.7870909119,-1. 4512680746,0.\O,-1.8346305759,-0.2904985765,0.\H,-1.6795048703,0.67592 71454,0.\\Version=ES64L-G16RevA.03\State=1-A'\HF=-304.2281094\RMSD=7.9 31e-13\RMSF=1.638e-05\Dipole=1.083378,-0.2485336,0.\Quadrupole=2.30836 5,-2.7439889,0.4356238,-3.0636475,0.,0.\PG=CS [SG(C2H2O3),X(H2)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 1 hours 43 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 13 minutes 51.8 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 16 at Fri Feb 16 02:00:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,27=14,30=1,67=1,70=2,71=2,74=-55,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=12,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3993643765,0.1824702536,0. O,0,0.0763000176,1.342065874,0. O,0,-0.5214921604,-0.7997385841,0. C,0,1.7872140441,-0.3662558197,0. H,0,2.3025575132,0.0090753759,-0.8818932544 H,0,2.3025575132,0.0090753759,0.8818932544 H,0,1.7870909119,-1.4512680746,0. O,0,-1.8346305759,-0.2904985765,0. H,0,-1.6795048703,0.6759271454,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3464 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4924 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.4084 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0882 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0882 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.085 calculate D2E/DX2 analytically ! ! R8 R(8,9) 0.9788 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2786 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 127.1407 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.5807 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 111.957 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 108.2752 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 108.2752 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 111.5663 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 108.2723 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 110.1795 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 110.1795 calculate D2E/DX2 analytically ! ! A11 A(3,8,9) 102.0774 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -58.5899 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 58.5899 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 121.4101 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -121.4101 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399364 0.182470 0.000000 2 8 0 0.076300 1.342066 0.000000 3 8 0 -0.521492 -0.799739 0.000000 4 6 0 1.787214 -0.366256 0.000000 5 1 0 2.302558 0.009075 -0.881893 6 1 0 2.302558 0.009075 0.881893 7 1 0 1.787091 -1.451268 0.000000 8 8 0 -1.834631 -0.290499 0.000000 9 1 0 -1.679505 0.675927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203758 0.000000 3 O 1.346370 2.223664 0.000000 4 C 1.492390 2.417765 2.349049 0.000000 5 H 2.104744 2.740588 3.067111 1.088204 0.000000 6 H 2.104744 2.740588 3.067111 1.088204 1.763787 7 H 2.143568 3.275595 2.398759 1.085012 1.782146 8 O 2.283513 2.513349 1.408424 3.622637 4.240732 9 H 2.136632 1.877922 1.875789 3.619984 4.132705 6 7 8 9 6 H 0.000000 7 H 1.782146 0.000000 8 O 4.240732 3.803190 0.000000 9 H 4.132705 4.067216 0.978797 0.000000 Stoichiometry C2H4O3 Framework group CS[SG(C2H2O3),X(H2)] Deg. of freedom 14 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 0.446776 0.000000 2 8 0 1.192057 0.614206 0.000000 3 8 0 -0.532194 -0.789945 0.000000 4 6 0 -1.057777 1.499551 0.000000 5 1 0 -0.919753 2.121967 0.881893 6 1 0 -0.919753 2.121967 -0.881893 7 1 0 -2.052273 1.065697 0.000000 8 8 0 0.459523 -1.790023 0.000000 9 1 0 1.283356 -1.261496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9897372 4.3197649 3.1617131 Basis read from chk: "/var/tmp/pbs.1232203.cx1/chk.chk" (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 262 basis functions, 379 primitive gaussians, 296 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6938938152 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.446776 0.000000 2 O 2 1.7500 1.100 1.192057 0.614206 0.000000 3 O 3 1.7500 1.100 -0.532194 -0.789945 -0.000000 4 C 4 1.9255 1.100 -1.057777 1.499551 0.000000 5 H 5 1.4430 1.100 -0.919753 2.121967 0.881893 6 H 6 1.4430 1.100 -0.919753 2.121967 -0.881893 7 H 7 1.4430 1.100 -2.052273 1.065697 0.000000 8 O 8 1.7500 1.100 0.459523 -1.790023 -0.000000 9 H 9 1.4430 1.100 1.283356 -1.261496 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T EigKep= 7.73D-06 NBF= 172 90 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 172 90 Initial guess from the checkpoint file: "/var/tmp/pbs.1232203.cx1/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=893415956. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 2633907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 919 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-14 for 551 504. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.00797 SCF Done: E(RM062X) = -304.228109391 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 262 NBasis= 262 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 262 NOA= 20 NOB= 20 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.90013941D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=893420399. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.79D-14 3.70D-09 XBig12= 1.95D+01 1.93D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.79D-14 3.70D-09 XBig12= 5.01D+00 4.31D-01. 27 vectors produced by pass 2 Test12= 1.79D-14 3.70D-09 XBig12= 1.42D-01 5.31D-02. 27 vectors produced by pass 3 Test12= 1.79D-14 3.70D-09 XBig12= 2.14D-03 8.68D-03. 27 vectors produced by pass 4 Test12= 1.79D-14 3.70D-09 XBig12= 1.68D-05 6.32D-04. 27 vectors produced by pass 5 Test12= 1.79D-14 3.70D-09 XBig12= 1.23D-07 5.79D-05. 21 vectors produced by pass 6 Test12= 1.79D-14 3.70D-09 XBig12= 7.17D-10 3.41D-06. 5 vectors produced by pass 7 Test12= 1.79D-14 3.70D-09 XBig12= 3.07D-12 2.99D-07. 3 vectors produced by pass 8 Test12= 1.79D-14 3.70D-09 XBig12= 1.26D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.83D-15 Solved reduced A of dimension 191 with 27 vectors. Isotropic polarizability for W= 0.000000 46.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.74385 -19.70738 -19.64701 -10.69981 -10.55937 Alpha occ. eigenvalues -- -1.32962 -1.19774 -1.06897 -0.86120 -0.72836 Alpha occ. eigenvalues -- -0.61808 -0.59978 -0.59869 -0.51502 -0.50899 Alpha occ. eigenvalues -- -0.49729 -0.47973 -0.45124 -0.39553 -0.37582 Alpha virt. eigenvalues -- 0.00983 0.02474 0.02726 0.04593 0.05609 Alpha virt. eigenvalues -- 0.05956 0.07720 0.08454 0.09263 0.09384 Alpha virt. eigenvalues -- 0.09860 0.11647 0.12954 0.13773 0.14584 Alpha virt. eigenvalues -- 0.17512 0.18053 0.19045 0.21015 0.21491 Alpha virt. eigenvalues -- 0.22640 0.24765 0.25067 0.26290 0.26689 Alpha virt. eigenvalues -- 0.27521 0.28942 0.30056 0.30306 0.30717 Alpha virt. eigenvalues -- 0.31473 0.32971 0.34280 0.35453 0.36089 Alpha virt. eigenvalues -- 0.36117 0.37865 0.39650 0.40378 0.41020 Alpha virt. eigenvalues -- 0.41732 0.42415 0.42510 0.43506 0.44260 Alpha virt. eigenvalues -- 0.47064 0.49269 0.49866 0.52289 0.52648 Alpha virt. eigenvalues -- 0.52938 0.54504 0.57712 0.58954 0.59100 Alpha virt. eigenvalues -- 0.59624 0.61487 0.62030 0.64190 0.64835 Alpha virt. eigenvalues -- 0.67047 0.69875 0.71179 0.71208 0.72367 Alpha virt. eigenvalues -- 0.72871 0.73511 0.76285 0.76857 0.79603 Alpha virt. eigenvalues -- 0.79714 0.83267 0.83878 0.84167 0.88709 Alpha virt. eigenvalues -- 0.90364 0.92182 0.92934 0.98982 1.01272 Alpha virt. eigenvalues -- 1.02504 1.03773 1.04455 1.06898 1.09782 Alpha virt. eigenvalues -- 1.11899 1.13496 1.13585 1.17299 1.20025 Alpha virt. eigenvalues -- 1.22613 1.22816 1.26911 1.28869 1.34516 Alpha virt. eigenvalues -- 1.34646 1.40980 1.44170 1.46793 1.48193 Alpha virt. eigenvalues -- 1.52348 1.54171 1.60438 1.62251 1.62275 Alpha virt. eigenvalues -- 1.65233 1.69291 1.70821 1.74890 1.79985 Alpha virt. eigenvalues -- 1.80766 1.88325 1.90364 1.98411 1.99011 Alpha virt. eigenvalues -- 2.04415 2.06871 2.07958 2.17544 2.21286 Alpha virt. eigenvalues -- 2.23345 2.28572 2.31575 2.34743 2.40058 Alpha virt. eigenvalues -- 2.44018 2.49814 2.59439 2.63839 2.70551 Alpha virt. eigenvalues -- 2.74691 2.76278 2.76408 2.80457 2.80729 Alpha virt. eigenvalues -- 2.87528 2.91945 2.93399 2.97073 2.98971 Alpha virt. eigenvalues -- 3.02007 3.02842 3.06893 3.07977 3.11484 Alpha virt. eigenvalues -- 3.15621 3.16939 3.23323 3.26366 3.26833 Alpha virt. eigenvalues -- 3.32469 3.32662 3.35999 3.37828 3.40776 Alpha virt. eigenvalues -- 3.41764 3.43695 3.47177 3.48663 3.50643 Alpha virt. eigenvalues -- 3.53905 3.55771 3.57463 3.60982 3.65485 Alpha virt. eigenvalues -- 3.72235 3.81214 3.83765 3.88905 3.91854 Alpha virt. eigenvalues -- 3.94970 3.96981 4.00236 4.01494 4.04649 Alpha virt. eigenvalues -- 4.08429 4.08796 4.14642 4.20522 4.25056 Alpha virt. eigenvalues -- 4.30074 4.33237 4.35952 4.46927 4.56717 Alpha virt. eigenvalues -- 4.65836 4.66876 4.69653 4.75625 4.77684 Alpha virt. eigenvalues -- 4.78600 4.83230 4.95624 5.00907 5.04309 Alpha virt. eigenvalues -- 5.10075 5.14202 5.16187 5.20269 5.23408 Alpha virt. eigenvalues -- 5.26531 5.31715 5.35017 5.37684 5.49004 Alpha virt. eigenvalues -- 5.51297 5.54257 5.57670 5.58782 5.63824 Alpha virt. eigenvalues -- 5.69261 5.90285 6.00172 6.02361 6.13558 Alpha virt. eigenvalues -- 6.21857 6.33901 6.36193 6.41315 6.42703 Alpha virt. eigenvalues -- 6.51454 6.52673 6.62024 6.64016 6.72066 Alpha virt. eigenvalues -- 6.73132 6.82226 6.88178 7.01204 7.03357 Alpha virt. eigenvalues -- 7.08150 7.14454 7.22718 7.30982 7.44054 Alpha virt. eigenvalues -- 7.59346 8.25185 23.54925 23.78959 43.99337 Alpha virt. eigenvalues -- 44.34440 44.66340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814120 0.244399 0.113973 -0.004854 -0.037819 -0.037819 2 O 0.244399 8.617137 -0.072687 -0.078726 0.000482 0.000482 3 O 0.113973 -0.072687 8.454935 -0.030885 -0.010069 -0.010069 4 C -0.004854 -0.078726 -0.030885 5.717139 0.403815 0.403815 5 H -0.037819 0.000482 -0.010069 0.403815 0.378064 0.010851 6 H -0.037819 0.000482 -0.010069 0.403815 0.010851 0.378064 7 H -0.078553 0.002535 0.032168 0.432291 0.006019 0.006019 8 O -0.012935 -0.038156 -0.343569 0.014713 0.002055 0.002055 9 H 0.005417 -0.004146 0.016831 0.000726 0.000192 0.000192 7 8 9 1 C -0.078553 -0.012935 0.005417 2 O 0.002535 -0.038156 -0.004146 3 O 0.032168 -0.343569 0.016831 4 C 0.432291 0.014713 0.000726 5 H 0.006019 0.002055 0.000192 6 H 0.006019 0.002055 0.000192 7 H 0.388660 -0.001814 -0.000504 8 O -0.001814 8.485130 0.245591 9 H -0.000504 0.245591 0.402720 Mulliken charges: 1 1 C 0.994071 2 O -0.671319 3 O -0.150627 4 C -0.858035 5 H 0.246410 6 H 0.246410 7 H 0.213179 8 O -0.353070 9 H 0.332981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.994071 2 O -0.671319 3 O -0.150627 4 C -0.152036 8 O -0.020089 APT charges: 1 1 C 1.369943 2 O -0.915035 3 O -0.555043 4 C -0.116343 5 H 0.054342 6 H 0.054342 7 H 0.054115 8 O -0.329083 9 H 0.382763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.369943 2 O -0.915035 3 O -0.555043 4 C 0.046456 8 O 0.053679 Electronic spatial extent (au): = 390.5595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6798 Y= 2.2715 Z= -0.0000 Tot= 2.8252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6594 YY= -30.0755 ZZ= -28.4885 XY= -5.2938 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4151 YY= -1.0010 ZZ= 0.5859 XY= -5.2938 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1962 YYY= 5.9999 ZZZ= 0.0000 XYY= -1.7299 XXY= -6.2380 XXZ= -0.0000 XZZ= 0.4133 YZZ= 0.6527 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.5523 YYYY= -292.4581 ZZZZ= -31.2709 XXXY= 22.4979 XXXZ= -0.0000 YYYX= 27.3739 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -69.1906 XXZZ= -32.0492 YYZZ= -50.4262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.5100 N-N= 1.826938938152D+02 E-N=-1.080520197447D+03 KE= 3.029382758467D+02 Symmetry A' KE= 2.875881915150D+02 Symmetry A" KE= 1.535008433174D+01 Exact polarizability: 50.100 -4.197 55.908 -0.000 -0.000 34.678 Approx polarizability: 50.562 -1.123 50.231 -0.000 0.000 34.600 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.0684 -15.2539 -10.4069 -0.0009 -0.0009 0.0005 Low frequencies --- 21.3653 226.2879 328.4588 Diagonal vibrational polarizability: 5.5253327 18.4124149 49.9709984 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 -- 21.2377 226.2871 328.4588 Red. masses -- 1.0939 5.6088 4.0806 Frc consts -- 0.0003 0.1692 0.2594 IR Inten -- 0.4323 0.0384 24.6704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.00 0.00 0.13 -0.17 -0.09 -0.00 2 8 0.00 0.00 0.05 0.00 0.00 0.05 -0.15 -0.18 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.40 -0.08 -0.12 0.00 4 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.21 0.11 0.18 0.00 5 1 0.32 0.39 -0.35 -0.35 0.05 -0.19 0.35 0.13 -0.00 6 1 -0.32 -0.39 -0.35 0.35 -0.05 -0.19 0.35 0.13 0.00 7 1 0.00 -0.00 0.50 -0.00 -0.00 -0.58 -0.04 0.53 0.00 8 8 -0.00 -0.00 -0.04 -0.00 -0.00 -0.32 0.22 0.15 -0.00 9 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.10 0.04 0.46 0.00 4 5 6 A" A' A" Frequencies -- 386.1448 442.9381 633.7921 Red. masses -- 1.0807 4.3812 2.7653 Frc consts -- 0.0949 0.5064 0.6545 IR Inten -- 121.2045 19.9812 25.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.07 -0.03 0.00 -0.00 0.00 0.33 2 8 0.00 0.00 -0.02 -0.13 0.29 0.00 0.00 -0.00 -0.14 3 8 0.00 0.00 0.02 0.06 -0.13 -0.00 0.00 0.00 -0.12 4 6 -0.00 -0.00 0.02 0.10 0.15 -0.00 -0.00 0.00 0.04 5 1 0.06 -0.04 0.04 0.37 0.11 -0.01 -0.39 0.38 -0.18 6 1 -0.06 0.04 0.04 0.37 0.11 0.01 0.39 -0.38 -0.18 7 1 0.00 -0.00 0.06 -0.07 0.55 -0.00 0.00 -0.00 -0.29 8 8 -0.00 -0.00 -0.05 -0.01 -0.27 0.00 0.00 -0.00 0.01 9 1 -0.00 -0.00 0.99 0.07 -0.40 -0.00 0.00 -0.00 0.32 7 8 9 A' A' A' Frequencies -- 666.6239 927.5591 1034.8507 Red. masses -- 4.5391 3.8133 2.6388 Frc consts -- 1.1885 1.9330 1.6650 IR Inten -- 15.2572 71.3302 2.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.00 -0.11 -0.06 0.00 -0.10 0.12 0.00 2 8 0.04 -0.20 0.00 -0.12 -0.10 -0.00 -0.18 -0.05 -0.00 3 8 0.13 0.01 0.00 0.31 0.16 -0.00 0.04 0.11 -0.00 4 6 -0.26 0.31 -0.00 -0.06 -0.11 -0.00 0.21 -0.01 -0.00 5 1 -0.43 0.33 0.01 0.42 -0.14 -0.05 -0.23 -0.06 0.09 6 1 -0.43 0.33 -0.01 0.42 -0.14 0.05 -0.23 -0.06 -0.09 7 1 -0.19 0.12 0.00 -0.30 0.48 -0.00 0.50 -0.69 0.00 8 8 0.08 -0.18 -0.00 -0.11 0.07 0.00 0.05 -0.08 -0.00 9 1 0.13 -0.27 -0.00 0.11 -0.28 -0.00 0.08 -0.13 -0.00 10 11 12 A" A' A' Frequencies -- 1064.9386 1073.1836 1280.6898 Red. masses -- 1.7495 4.4617 4.3584 Frc consts -- 1.1690 3.0276 4.2118 IR Inten -- 17.7151 7.3706 337.6984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 -0.00 0.07 0.00 -0.01 0.47 0.00 2 8 0.00 0.00 -0.03 0.03 -0.02 -0.00 -0.00 -0.06 -0.00 3 8 0.00 -0.00 -0.02 -0.21 0.27 -0.00 0.02 -0.21 -0.00 4 6 -0.00 0.00 -0.17 -0.09 -0.15 -0.00 -0.04 -0.12 0.00 5 1 0.34 -0.50 0.16 0.46 -0.15 -0.08 0.57 -0.05 -0.14 6 1 -0.34 0.50 0.16 0.46 -0.15 0.08 0.57 -0.05 0.14 7 1 -0.00 0.00 0.39 -0.32 0.42 0.00 -0.01 -0.13 -0.00 8 8 -0.00 0.00 -0.00 0.20 -0.20 -0.00 -0.04 0.02 -0.00 9 1 -0.00 0.00 0.04 0.04 0.06 0.00 -0.05 0.00 0.00 13 14 15 A' A" A' Frequencies -- 1399.1671 1469.8790 1475.3588 Red. masses -- 1.2633 1.0432 1.1179 Frc consts -- 1.4571 1.3280 1.4337 IR Inten -- 33.9595 11.7988 4.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.00 -0.00 -0.03 0.00 0.07 -0.00 2 8 -0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 3 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.08 -0.12 0.00 -0.00 0.00 -0.05 0.06 -0.01 -0.00 5 1 -0.31 0.44 -0.33 -0.49 -0.01 0.05 -0.29 -0.39 0.31 6 1 -0.31 0.44 0.33 0.49 0.01 0.05 -0.29 -0.39 -0.31 7 1 -0.14 0.40 -0.00 0.00 -0.00 0.71 -0.18 0.52 0.00 8 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 9 1 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.08 -0.13 -0.00 16 17 18 A' A' A' Frequencies -- 1494.5909 1820.2540 3095.3328 Red. masses -- 1.1765 10.1991 1.0349 Frc consts -- 1.5484 19.9103 5.8422 IR Inten -- 169.4408 394.6527 0.3191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.74 0.00 0.00 -0.00 0.00 -0.00 2 8 0.01 0.01 -0.00 -0.45 -0.06 -0.00 -0.00 -0.00 0.00 3 8 0.06 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 -0.08 0.04 0.00 0.03 -0.04 0.00 5 1 -0.08 -0.03 0.03 0.06 -0.06 0.05 0.08 0.35 0.50 6 1 -0.08 -0.03 -0.03 0.06 -0.06 -0.05 0.08 0.35 -0.50 7 1 -0.03 0.10 -0.00 -0.13 0.15 -0.00 -0.44 -0.20 0.00 8 8 -0.02 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.54 0.82 -0.00 -0.26 0.34 0.00 0.00 0.00 -0.00 19 20 21 A" A' A' Frequencies -- 3170.8917 3199.7076 3591.7232 Red. masses -- 1.1013 1.1049 1.0658 Frc consts -- 6.5241 6.6648 8.1012 IR Inten -- 0.0001 1.8295 155.5857 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.09 -0.07 -0.06 0.00 -0.00 -0.00 -0.00 5 1 0.09 0.41 0.56 0.03 0.19 0.28 0.00 -0.00 -0.00 6 1 -0.09 -0.41 0.56 0.03 0.19 -0.28 0.00 -0.00 0.00 7 1 0.00 0.00 -0.01 0.80 0.35 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.86 0.50 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 76.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 164.22060 417.78691 570.81119 X -0.31769 0.94819 0.00000 Y 0.94819 0.31769 0.00000 Z -0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52742 0.20732 0.15174 Rotational constants (GHZ): 10.98974 4.31976 3.16171 Zero-point vibrational energy 172283.8 (Joules/Mol) 41.17683 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.56 325.58 472.58 555.58 637.29 (Kelvin) 911.89 959.12 1334.55 1488.92 1532.21 1544.07 1842.63 2013.09 2114.83 2122.71 2150.38 2618.94 4453.49 4562.21 4603.67 5167.69 Zero-point correction= 0.065619 (Hartree/Particle) Thermal correction to Energy= 0.071291 Thermal correction to Enthalpy= 0.072235 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -304.162490 Sum of electronic and thermal Energies= -304.156818 Sum of electronic and thermal Enthalpies= -304.155874 Sum of electronic and thermal Free Energies= -304.192354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.736 18.046 76.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.174 Vibrational 42.958 12.085 12.703 Vibration 1 0.593 1.985 6.515 Vibration 2 0.650 1.801 1.908 Vibration 3 0.712 1.619 1.268 Vibration 4 0.755 1.500 1.015 Vibration 5 0.803 1.376 0.817 Q Log10(Q) Ln(Q) Total Bot 0.357784D-16 -16.446379 -37.869188 Total V=0 0.545062D+14 13.736446 31.629335 Vib (Bot) 0.193877D-28 -28.712474 -66.112915 Vib (Bot) 1 0.975312D+01 0.989144 2.277587 Vib (Bot) 2 0.871794D+00 -0.059586 -0.137202 Vib (Bot) 3 0.569395D+00 -0.244586 -0.563181 Vib (Bot) 4 0.466210D+00 -0.331418 -0.763119 Vib (Bot) 5 0.389368D+00 -0.409640 -0.943230 Vib (V=0) 0.295360D+02 1.470351 3.385608 Vib (V=0) 1 0.102659D+02 1.011398 2.328831 Vib (V=0) 2 0.150500D+01 0.177537 0.408793 Vib (V=0) 3 0.125777D+01 0.099600 0.229338 Vib (V=0) 4 0.118363D+01 0.073216 0.168587 Vib (V=0) 5 0.113373D+01 0.054508 0.125509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260502D+08 7.415812 17.075538 Rotational 0.708407D+05 4.850283 11.168189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040456 0.000025178 -0.000000000 2 8 -0.000000255 -0.000019067 0.000000000 3 8 0.000015481 -0.000001584 0.000000000 4 6 -0.000022905 0.000019612 -0.000000000 5 1 -0.000008326 -0.000009696 -0.000005392 6 1 -0.000008326 -0.000009696 0.000005392 7 1 0.000014766 -0.000009254 0.000000000 8 8 -0.000027612 -0.000029244 0.000000000 9 1 -0.000003278 0.000033753 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040456 RMS 0.000016377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037745 RMS 0.000014251 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 --- 0.00001 0.01103 0.03988 0.05313 0.05454 Eigenvalues --- 0.05713 0.12536 0.13291 0.14177 0.19388 Eigenvalues --- 0.21609 0.25355 0.31794 0.34993 0.35000 Eigenvalues --- 0.35894 0.36044 0.44205 0.47119 0.55630 Eigenvalues --- 0.90513 Angle between quadratic step and forces= 40.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27477 -0.00002 0.00000 -0.00003 -0.00003 2.27474 R2 2.54427 0.00001 0.00000 0.00003 0.00003 2.54430 R3 2.82021 -0.00002 0.00000 -0.00007 -0.00007 2.82014 R4 2.66154 0.00003 0.00000 0.00006 0.00006 2.66160 R5 2.05641 -0.00000 0.00000 -0.00001 -0.00001 2.05640 R6 2.05641 -0.00000 0.00000 -0.00001 -0.00001 2.05640 R7 2.05038 0.00001 0.00000 0.00003 0.00003 2.05040 R8 1.84966 0.00003 0.00000 0.00006 0.00006 1.84972 A1 2.11671 -0.00000 0.00000 -0.00001 -0.00001 2.11670 A2 2.21902 0.00001 0.00000 0.00005 0.00005 2.21908 A3 1.94745 -0.00001 0.00000 -0.00004 -0.00004 1.94741 A4 1.95402 0.00004 0.00000 0.00007 0.00007 1.95409 A5 1.88976 -0.00001 0.00000 -0.00002 -0.00002 1.88974 A6 1.88976 -0.00001 0.00000 -0.00002 -0.00002 1.88974 A7 1.94720 0.00002 0.00000 0.00012 0.00012 1.94732 A8 1.88971 0.00001 0.00000 0.00014 0.00014 1.88985 A9 1.92300 -0.00001 0.00000 -0.00010 -0.00010 1.92289 A10 1.92300 -0.00001 0.00000 -0.00010 -0.00010 1.92289 A11 1.78159 0.00002 0.00000 0.00004 0.00004 1.78163 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -1.02259 -0.00000 0.00000 -0.00007 -0.00007 -1.02266 D4 1.02259 0.00000 0.00000 0.00007 0.00007 1.02266 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 2.11901 -0.00000 0.00000 -0.00007 -0.00007 2.11894 D7 -2.11901 0.00000 0.00000 0.00007 0.00007 -2.11894 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-9.086579D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3464 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4924 -DE/DX = 0.0 ! ! R4 R(3,8) 1.4084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0882 -DE/DX = 0.0 ! ! R7 R(4,7) 1.085 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9788 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2786 -DE/DX = 0.0 ! ! A2 A(2,1,4) 127.1407 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.5807 -DE/DX = 0.0 ! ! A4 A(1,3,8) 111.957 -DE/DX = 0.0 ! ! A5 A(1,4,5) 108.2752 -DE/DX = 0.0 ! ! A6 A(1,4,6) 108.2752 -DE/DX = 0.0 ! ! A7 A(1,4,7) 111.5663 -DE/DX = 0.0 ! ! A8 A(5,4,6) 108.2723 -DE/DX = 0.0 ! ! A9 A(5,4,7) 110.1795 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.1795 -DE/DX = 0.0 ! ! A11 A(3,8,9) 102.0774 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -58.5899 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 58.5899 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 121.4101 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -121.4101 -DE/DX = 0.0 ! ! D8 D(3,1,4,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111152D+01 0.282520D+01 0.942386D+01 x 0.108338D+01 0.275367D+01 0.918526D+01 y -0.248534D+00 -0.631709D+00 -0.210716D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.468953D+02 0.694916D+01 0.773198D+01 aniso 0.203464D+02 0.301503D+01 0.335467D+01 xx 0.580554D+02 0.860292D+01 0.957204D+01 yx -0.726862D+00 -0.107710D+00 -0.119843D+00 yy 0.479524D+02 0.710582D+01 0.790629D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.346780D+02 0.513875D+01 0.571763D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.11288018 0.49205378 0.65848089 8 0.55992625 2.44076359 -0.42653947 8 -0.37863497 -1.65050029 -0.62260586 6 0.01801479 0.07852793 3.44659296 1 1.84562300 0.59194553 4.23720230 1 -1.40306190 1.33721392 4.23720230 1 -0.42884918 -1.86938809 3.90482604 8 -0.29297292 -1.27709255 -3.25642430 1 0.11969674 0.52176771 -3.37905366 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111152D+01 0.282520D+01 0.942386D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111152D+01 0.282520D+01 0.942386D+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 0.468953D+02 0.694916D+01 0.773198D+01 aniso 0.203464D+02 0.301503D+01 0.335467D+01 xx 0.353511D+02 0.523849D+01 0.582860D+01 yx 0.293403D+01 0.434778D+00 0.483756D+00 yy 0.474676D+02 0.703398D+01 0.782636D+01 zx 0.346045D+00 0.512785D-01 0.570550D-01 zy 0.150844D+01 0.223527D+00 0.248707D+00 zz 0.578671D+02 0.857502D+01 0.954099D+01 ---------------------------------------------------------------------- 1\1\GINC-CX1-133-1-19\Freq\RM062X\Gen\C2H4O3\RZEPA\16-Feb-2018\0\\#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ChkBas Freq\\Title Card Required\\0,1\C,0.3993643765,0.1824702536,0.\O,0.0763000176,1.342 065874,0.\O,-0.5214921604,-0.7997385841,0.\C,1.7872140441,-0.366255819 7,0.\H,2.3025575132,0.0090753759,-0.8818932544\H,2.3025575132,0.009075 3759,0.8818932544\H,1.7870909119,-1.4512680746,0.\O,-1.8346305759,-0.2 904985765,0.\H,-1.6795048703,0.6759271454,0.\\Version=ES64L-G16RevA.03 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Elapsed time: 0 days 0 hours 7 minutes 54.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 10 Scr= 2 Normal termination of Gaussian 16 at Fri Feb 16 02:08:05 2018.