Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/63099/Gau-29368.inp -scrdir=/home/rzepa/run/63099/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29369. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 10-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2647358.cx1b/rwf ---------------------------------------------------------------------- # opt(calcall,cartesian) wb97xd/gen scrf=(cpcm,solvent=dichloromethane ) # integral=grid=ultrafine pseudo=read scf=(fermi,maxcycles=512,vshif t=400) ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2101,71=2,72=9,74=-58,75=-5/1,2,3; 4//1; 5/5=2,7=512,10=400,22=13,38=5,53=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=2,72=9,74=-58,75=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,7=512,10=400,22=13,38=5,53=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/7=1,10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/12=1/99; ---------------- Schrock catalyst ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.47299 0.00193 -1.12633 W 0.1109 -0.04504 -0.01634 C -1.20525 -0.12884 1.36203 C -2.02792 -0.03097 0.19356 H -2.08601 0.18815 -2.00344 O 0.66731 -1.90601 -0.17534 H 0.8124 -2.33776 -1.03325 O 0.35001 1.95654 -0.18815 H 0.394 2.30679 -1.08151 O 1.99666 0.2873 0.29715 H 2.23118 1.20437 0.11755 H -3.10311 0.12213 0.31725 H -1.57177 -0.0366 2.37973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -1.472995 0.001930 -1.126326 2 2 W 0 0.110901 -0.045043 -0.016338 3 3 C 0 -1.205246 -0.128841 1.362028 4 4 C 0 -2.027918 -0.030967 0.193564 5 5 H 0 -2.086010 0.188152 -2.003438 6 6 O 0 0.667314 -1.906006 -0.175341 7 7 H 0 0.812404 -2.337761 -1.033246 8 8 O 0 0.350007 1.956537 -0.188154 9 9 H 0 0.394000 2.306787 -1.081511 10 10 O 0 1.996664 0.287298 0.297147 11 11 H 0 2.231181 1.204368 0.117549 12 12 H 0 -3.103107 0.122129 0.317249 13 13 H 0 -1.571770 -0.036600 2.379725 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472995 0.001930 -1.126326 2 74 0 0.110901 -0.045043 -0.016338 3 6 0 -1.205246 -0.128841 1.362028 4 6 0 -2.027918 -0.030967 0.193564 5 1 0 -2.086010 0.188152 -2.003438 6 8 0 0.667314 -1.906006 -0.175341 7 1 0 0.812404 -2.337761 -1.033246 8 8 0 0.350007 1.956537 -0.188154 9 1 0 0.394000 2.306787 -1.081511 10 8 0 1.996664 0.287298 0.297147 11 1 0 2.231181 1.204368 0.117549 12 1 0 -3.103107 0.122129 0.317249 13 1 0 -1.571770 -0.036600 2.379725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.934685 0.000000 3 C 2.506131 1.907658 0.000000 4 C 1.432176 2.149141 1.432368 0.000000 5 H 1.086182 2.971425 3.493220 2.208665 0.000000 6 O 3.020846 1.948861 3.004713 3.303958 3.912573 7 H 3.271982 2.604375 3.832438 3.859248 3.965137 8 O 2.832665 2.023120 3.028312 3.122564 3.515198 9 H 2.966487 2.597276 3.802730 3.599527 3.389544 10 O 3.761149 1.940316 3.399908 4.038476 4.687296 11 H 4.088276 2.464658 3.890398 4.435285 4.916240 12 H 2.180739 3.235595 2.180923 1.093054 2.534646 13 H 3.507654 2.927896 1.085613 2.233250 4.418945 6 7 8 9 10 6 O 0.000000 7 H 0.971322 0.000000 8 O 3.875575 4.401022 0.000000 9 H 4.317808 4.663606 0.960572 0.000000 10 O 2.607872 3.172279 2.394443 2.923622 0.000000 11 H 3.493692 3.985466 2.048909 2.455261 0.963468 12 H 4.309530 4.817274 3.942649 4.354196 5.102485 13 H 3.877697 4.756890 3.776219 4.619077 4.144366 11 12 13 11 H 0.000000 12 H 5.446627 0.000000 13 H 4.595637 2.573713 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466154 0.110321 -1.134143 2 74 0 0.102255 -0.049308 -0.012707 3 6 0 -1.229509 -0.093859 1.352421 4 6 0 -2.034533 0.076442 0.179983 5 1 0 -2.059800 0.350465 -2.011473 6 8 0 0.558202 -1.933556 -0.212156 7 1 0 0.687742 -2.352109 -1.079047 8 8 0 0.451393 1.939760 -0.134063 9 1 0 0.522822 2.308184 -1.018292 10 8 0 2.000235 0.172134 0.324134 11 1 0 2.285931 1.079047 0.168710 12 1 0 -3.100938 0.284987 0.298544 13 1 0 -1.600111 -0.005931 2.369023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7164085 2.0821174 1.5613398 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 74 14 F and up 2 2.2588885 14.15257947 0.00000000 S - F 2 14.3228564 1192.39588226 0.00000000 2 7.1614281 32.52293315 0.00000000 2 2.2588885 -14.15257947 0.00000000 P - F 2 10.0216411 359.03196711 0.00000000 2 5.0108204 24.03038019 0.00000000 2 2.2588885 -14.15257947 0.00000000 D - F 2 6.5979974 108.30134897 0.00000000 2 3.2989987 10.98252827 0.00000000 2 2.2588885 -14.15257947 0.00000000 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. ====================================================================================================== There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.4438542562 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.4371934422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.926 1.100 -1.466154 0.110321 -1.134143 2 W 2 1.535 1.100 0.102255 -0.049308 -0.012707 3 C 3 1.926 1.100 -1.229509 -0.093859 1.352421 4 C 4 1.926 1.100 -2.034533 0.076442 0.179983 5 H 5 1.443 1.100 -2.059800 0.350465 -2.011473 6 O 6 1.750 1.100 0.558202 -1.933556 -0.212156 7 H 7 1.443 1.100 0.687742 -2.352109 -1.079047 8 O 8 1.750 1.100 0.451393 1.939760 -0.134063 9 H 9 1.443 1.100 0.522822 2.308184 -1.018292 10 O 10 1.750 1.100 2.000235 0.172134 0.324134 11 H 11 1.443 1.100 2.285931 1.079047 0.168710 12 H 12 1.443 1.100 -3.100938 0.284987 0.298544 13 H 13 1.443 1.100 -1.600111 -0.005931 2.369023 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9097. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01241 SCF Done: E(RwB97XD) = -410.423591969 A.U. after 33 cycles Convg = 0.7979D-08 -V/T = 2.1312 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23758593D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9097. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.93D+01 3.63D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D+01 7.15D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 1.07D+00 1.49D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 2.10D-02 1.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.85D-04 3.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.96D-06 2.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.86D-08 2.82D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-10 2.36D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.57D-12 2.03D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 2.24D-14 1.99D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25541 -19.24642 -19.23246 -10.37634 -10.32682 Alpha occ. eigenvalues -- -10.32476 -3.15118 -1.80538 -1.78513 -1.77630 Alpha occ. eigenvalues -- -1.06212 -1.04761 -1.02635 -0.92882 -0.78025 Alpha occ. eigenvalues -- -0.63767 -0.62503 -0.59071 -0.56949 -0.54090 Alpha occ. eigenvalues -- -0.52618 -0.49457 -0.45733 -0.44123 -0.43729 Alpha occ. eigenvalues -- -0.42524 -0.41248 -0.39409 -0.38221 -0.35772 Alpha occ. eigenvalues -- -0.30769 Alpha virt. eigenvalues -- 0.00125 0.01133 0.02400 0.05619 0.06550 Alpha virt. eigenvalues -- 0.06819 0.09489 0.10489 0.10606 0.11555 Alpha virt. eigenvalues -- 0.14089 0.15441 0.15802 0.16945 0.17996 Alpha virt. eigenvalues -- 0.18545 0.19759 0.20574 0.20938 0.21686 Alpha virt. eigenvalues -- 0.23505 0.24526 0.25867 0.26487 0.27593 Alpha virt. eigenvalues -- 0.27840 0.28116 0.29506 0.30246 0.31265 Alpha virt. eigenvalues -- 0.31442 0.31814 0.34122 0.34615 0.35730 Alpha virt. eigenvalues -- 0.35974 0.36826 0.37309 0.38260 0.40206 Alpha virt. eigenvalues -- 0.40665 0.42455 0.42740 0.42970 0.44065 Alpha virt. eigenvalues -- 0.44416 0.45937 0.46440 0.46663 0.47079 Alpha virt. eigenvalues -- 0.47716 0.48339 0.48739 0.49979 0.50585 Alpha virt. eigenvalues -- 0.51322 0.51950 0.53107 0.54493 0.55147 Alpha virt. eigenvalues -- 0.56081 0.56988 0.57725 0.59060 0.59560 Alpha virt. eigenvalues -- 0.60642 0.61633 0.62536 0.64685 0.65100 Alpha virt. eigenvalues -- 0.65916 0.67593 0.68619 0.70732 0.71869 Alpha virt. eigenvalues -- 0.73120 0.73371 0.74023 0.74717 0.76477 Alpha virt. eigenvalues -- 0.76850 0.77830 0.81149 0.81891 0.84375 Alpha virt. eigenvalues -- 0.84653 0.85265 0.87769 0.91508 0.95893 Alpha virt. eigenvalues -- 0.98125 0.99147 0.99606 1.03204 1.06360 Alpha virt. eigenvalues -- 1.08390 1.09795 1.14810 1.16066 1.18038 Alpha virt. eigenvalues -- 1.18876 1.20841 1.21505 1.21802 1.24783 Alpha virt. eigenvalues -- 1.26063 1.26772 1.27680 1.30463 1.33917 Alpha virt. eigenvalues -- 1.35921 1.37087 1.42208 1.47416 1.49068 Alpha virt. eigenvalues -- 1.51731 1.53177 1.54992 1.56839 1.58499 Alpha virt. eigenvalues -- 1.60700 1.62885 1.66320 1.69598 1.70584 Alpha virt. eigenvalues -- 1.75579 1.76796 1.78816 1.83422 1.86232 Alpha virt. eigenvalues -- 1.88092 1.90209 1.92498 1.94578 1.96621 Alpha virt. eigenvalues -- 1.98581 2.01935 2.04665 2.04832 2.05707 Alpha virt. eigenvalues -- 2.08832 2.11211 2.14414 2.18661 2.19264 Alpha virt. eigenvalues -- 2.22646 2.26543 2.29155 2.30923 2.39840 Alpha virt. eigenvalues -- 2.41649 2.42652 2.44943 2.46999 2.49854 Alpha virt. eigenvalues -- 2.53727 2.54831 2.58425 2.73296 2.91305 Alpha virt. eigenvalues -- 2.96129 2.98164 2.99786 3.02756 3.05129 Alpha virt. eigenvalues -- 3.06056 3.09771 3.14053 3.14450 3.16059 Alpha virt. eigenvalues -- 3.17365 3.19106 3.22233 3.37504 3.50022 Alpha virt. eigenvalues -- 3.67308 3.96394 4.00770 4.04375 69.35799 Alpha virt. eigenvalues -- 576.94267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504886 -0.127696 0.031123 0.125885 0.390552 -0.009414 2 W -0.127696 12.722943 -0.044942 -0.150163 -0.075253 0.024331 3 C 0.031123 -0.044942 5.500592 0.033186 0.030632 -0.009391 4 C 0.125885 -0.150163 0.033186 5.446757 -0.025093 -0.054295 5 H 0.390552 -0.075253 0.030632 -0.025093 0.886120 -0.006760 6 O -0.009414 0.024331 -0.009391 -0.054295 -0.006760 8.625567 7 H -0.006445 0.085635 0.005409 0.003172 0.001066 0.162369 8 O 0.013710 -0.051722 0.002753 -0.041340 -0.006892 0.020317 9 H -0.021417 0.122785 0.000516 0.001728 -0.000029 -0.000554 10 O -0.055105 0.092854 -0.041564 0.000862 -0.002401 -0.086348 11 H 0.000132 0.036997 -0.002224 0.000711 -0.000216 0.010740 12 H -0.087620 0.107683 -0.115174 0.363984 0.013550 -0.004476 13 H 0.029999 -0.143709 0.410583 -0.044767 0.000469 -0.003682 7 8 9 10 11 12 1 C -0.006445 0.013710 -0.021417 -0.055105 0.000132 -0.087620 2 W 0.085635 -0.051722 0.122785 0.092854 0.036997 0.107683 3 C 0.005409 0.002753 0.000516 -0.041564 -0.002224 -0.115174 4 C 0.003172 -0.041340 0.001728 0.000862 0.000711 0.363984 5 H 0.001066 -0.006892 -0.000029 -0.002401 -0.000216 0.013550 6 O 0.162369 0.020317 -0.000554 -0.086348 0.010740 -0.004476 7 H 0.590034 0.000882 -0.000160 -0.002999 0.000557 0.000243 8 O 0.000882 8.759563 0.107331 -0.147950 0.033376 -0.009401 9 H -0.000160 0.107331 0.627346 0.011421 -0.009621 0.001007 10 O -0.002999 -0.147950 0.011421 8.640461 0.227957 0.001314 11 H 0.000557 0.033376 -0.009621 0.227957 0.534308 0.000042 12 H 0.000243 -0.009401 0.001007 0.001314 0.000042 0.994964 13 H -0.000391 -0.008181 -0.000049 -0.004903 -0.000512 0.005086 13 1 C 0.029999 2 W -0.143709 3 C 0.410583 4 C -0.044767 5 H 0.000469 6 O -0.003682 7 H -0.000391 8 O -0.008181 9 H -0.000049 10 O -0.004903 11 H -0.000512 12 H 0.005086 13 H 0.946282 Mulliken atomic charges: 1 1 C 0.211411 2 W 1.400257 3 C 0.198501 4 C 0.339375 5 H -0.205745 6 O -0.668404 7 H 0.160628 8 O -0.672446 9 H 0.159696 10 O -0.633598 11 H 0.167753 12 H -0.271204 13 H -0.186225 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005666 2 W 1.400257 3 C 0.012276 4 C 0.068171 6 O -0.507775 8 O -0.512750 10 O -0.465845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.585394 2 W 3.320955 3 C -0.543876 4 C -0.108510 5 H 0.152278 6 O -1.244431 7 H 0.382501 8 O -1.165855 9 H 0.316520 10 O -1.262086 11 H 0.369781 12 H 0.181423 13 H 0.186694 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.433116 2 W 3.320955 3 C -0.357182 4 C 0.072913 5 H 0.000000 6 O -0.861930 7 H 0.000000 8 O -0.849335 9 H 0.000000 10 O -0.892305 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 878.2619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9080 Y= 0.8798 Z= -3.3978 Tot= 6.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9677 YY= -65.5562 ZZ= -51.4034 XY= 1.4415 XZ= -4.6971 YZ= -0.0254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0081 YY= -8.5805 ZZ= 5.5724 XY= 1.4415 XZ= -4.6971 YZ= -0.0254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2746 YYY= -8.9936 ZZZ= -5.7610 XYY= 13.1399 XXY= 11.4075 XXZ= -4.3115 XZZ= 0.1967 YZZ= -0.8280 YYZ= -20.3188 XYZ= 1.9427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.4844 YYYY= -390.3526 ZZZZ= -181.3125 XXXY= 11.1330 XXXZ= -11.4885 YYYX= 1.1171 YYYZ= 4.3816 ZZZX= -10.6964 ZZZY= -0.0710 XXYY= -151.2659 XXZZ= -110.5020 YYZZ= -79.4607 XXYZ= 1.0407 YYXZ= -11.7967 ZZXY= -5.0673 N-N= 3.704371934422D+02 E-N=-1.681007357209D+03 KE= 3.628242310808D+02 Exact polarizability: 144.326 -2.412 105.889 0.146 -1.171 112.923 Approx polarizability: 135.331 -2.980 91.253 0.312 -2.244 110.828 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9097. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100140 -0.000399754 0.001332811 2 74 0.005100968 0.005337968 0.001306198 3 6 0.002660426 0.005326060 -0.001092060 4 6 -0.002438971 0.000321517 -0.003481552 5 1 0.000085671 -0.000412708 -0.000158526 6 8 -0.001960128 -0.004029702 -0.006346585 7 1 -0.001404772 0.006716735 0.009104388 8 8 -0.005784307 0.003554979 -0.002055130 9 1 -0.004163691 -0.000142813 0.000573563 10 8 0.010646574 -0.010374556 -0.001721911 11 1 -0.001890151 -0.001179394 0.003149405 12 1 0.000092671 -0.002201045 -0.000540276 13 1 0.000155849 -0.002517286 -0.000070325 ------------------------------------------------------------------- Cartesian Forces: Max 0.010646574 RMS 0.003996992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00147 0.00301 0.00577 0.00813 0.00883 Eigenvalues --- 0.01201 0.01765 0.01814 0.02469 0.02967 Eigenvalues --- 0.03286 0.03435 0.04405 0.04832 0.06353 Eigenvalues --- 0.09183 0.10895 0.14640 0.14768 0.15667 Eigenvalues --- 0.19924 0.21334 0.32253 0.35065 0.41938 Eigenvalues --- 0.44302 0.64373 0.97813 0.99401 1.05262 Eigenvalues --- 1.08402 1.16364 1.24452 RFO step: Lambda=-7.22830338D-03 EMin=-1.47314114D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 TrRot= -0.006798 0.008055 -0.006206 -0.021641 0.003446 0.020286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.78356 -0.00110 0.00000 -0.00338 -0.01753 -2.80109 Y1 0.00365 -0.00040 0.00000 -0.01721 -0.00522 -0.00157 Z1 -2.12845 0.00133 0.00000 -0.00719 -0.00378 -2.13223 X2 0.20957 0.00510 0.00000 -0.00299 -0.00994 0.19963 Y2 -0.08512 0.00534 0.00000 0.04072 0.04850 -0.03662 Z2 -0.03087 0.00131 0.00000 0.00354 -0.00338 -0.03426 X3 -2.27758 0.00266 0.00000 -0.00549 -0.00370 -2.28129 Y3 -0.24347 0.00533 0.00000 0.04549 0.05645 -0.18702 Z3 2.57386 -0.00109 0.00000 -0.00916 -0.00753 2.56633 X4 -3.83221 -0.00244 0.00000 -0.00932 -0.01501 -3.84722 Y4 -0.05852 0.00032 0.00000 -0.01542 -0.00218 -0.06070 Z4 0.36578 -0.00348 0.00000 -0.02127 -0.01424 0.35154 X5 -3.94199 0.00009 0.00000 0.00440 -0.01517 -3.95716 Y5 0.35556 -0.00041 0.00000 -0.10370 -0.09003 0.26553 Z5 -3.78595 -0.00016 0.00000 -0.03038 -0.02298 -3.80893 X6 1.26104 -0.00196 0.00000 -0.04123 -0.05388 1.20716 Y6 -3.60183 -0.00403 0.00000 0.02182 0.02824 -3.57358 Z6 -0.33135 -0.00635 0.00000 0.04454 0.03388 -0.29746 X7 1.53522 -0.00140 0.00000 0.02330 0.00402 1.53924 Y7 -4.41773 0.00672 0.00000 0.04724 0.05333 -4.36440 Z7 -1.95255 0.00910 0.00000 0.04993 0.03806 -1.91449 X8 0.66142 -0.00578 0.00000 -0.04545 -0.04817 0.61325 Y8 3.69732 0.00355 0.00000 0.02956 0.03680 3.73412 Z8 -0.35556 -0.00206 0.00000 0.07547 0.06741 -0.28815 X9 0.74455 -0.00416 0.00000 0.10879 0.10119 0.84574 Y9 4.35920 -0.00014 0.00000 0.03358 0.04062 4.39981 Z9 -2.04376 0.00057 0.00000 0.08345 0.07463 -1.96913 X10 3.77315 0.01065 0.00000 0.05611 0.05145 3.82460 Y10 0.54291 -0.01037 0.00000 -0.05849 -0.05565 0.48726 Z10 0.56153 -0.00172 0.00000 -0.12222 -0.14158 0.41994 X11 4.21632 -0.00189 0.00000 0.04771 0.04474 4.26106 Y11 2.27593 -0.00118 0.00000 -0.03183 -0.02958 2.24635 Z11 0.22214 0.00315 0.00000 0.01283 -0.00791 0.21422 X12 -5.86402 0.00009 0.00000 -0.01937 -0.02395 -5.88797 Y12 0.23079 -0.00220 0.00000 -0.09324 -0.07726 0.15353 Z12 0.59951 -0.00054 0.00000 -0.02045 -0.00638 0.59313 X13 -2.97021 0.00016 0.00000 -0.02261 -0.01405 -2.98426 Y13 -0.06916 -0.00252 0.00000 -0.01579 -0.00401 -0.07318 Z13 4.49703 -0.00007 0.00000 -0.01026 -0.00619 4.49084 Item Value Threshold Converged? Maximum Force 0.010647 0.000450 NO RMS Force 0.003997 0.000300 NO Maximum Displacement 0.141582 0.001800 NO RMS Displacement 0.046894 0.001200 NO Predicted change in Energy=-2.256742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482271 -0.000832 -1.128325 2 74 0 0.105639 -0.019381 -0.018128 3 6 0 -1.207205 -0.098969 1.358045 4 6 0 -2.035861 -0.032122 0.186026 5 1 0 -2.094038 0.140511 -2.015600 6 8 0 0.638802 -1.891059 -0.157410 7 1 0 0.814529 -2.309542 -1.013105 8 8 0 0.324518 1.976010 -0.152484 9 1 0 0.447548 2.328280 -1.042021 10 8 0 2.023892 0.257847 0.222225 11 1 0 2.254855 1.188716 0.113362 12 1 0 -3.115780 0.081246 0.313871 13 1 0 -1.579203 -0.038723 2.376452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.937612 0.000000 3 C 2.503464 1.903613 0.000000 4 C 1.426520 2.151247 1.436930 0.000000 5 H 1.086965 2.975574 3.496471 2.209150 0.000000 6 O 3.002429 1.951113 2.985956 3.275273 3.879247 7 H 3.258636 2.595640 3.820523 3.840479 3.932877 8 O 2.850378 2.011851 2.988881 3.117462 3.562256 9 H 3.025957 2.583944 3.793423 3.639631 3.491969 10 O 3.766175 1.953028 3.443456 4.070256 4.688174 11 H 4.113748 2.468991 3.897849 4.461610 4.954198 12 H 2.180601 3.240044 2.182988 1.093354 2.544387 13 H 3.506322 2.927982 1.085894 2.237532 4.425755 6 7 8 9 10 6 O 0.000000 7 H 0.968618 0.000000 8 O 3.879822 4.398493 0.000000 9 H 4.315314 4.652408 0.964628 0.000000 10 O 2.584646 3.095171 2.445478 2.893073 0.000000 11 H 3.488547 3.947313 2.101596 2.428965 0.965253 12 H 4.267198 4.787908 3.955157 4.425484 5.143522 13 H 3.843326 4.730293 3.752175 4.625622 4.208437 11 12 13 11 H 0.000000 12 H 5.487295 0.000000 13 H 4.618244 2.574821 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460509 0.084697 -1.147793 2 74 0 0.102922 -0.040794 -0.010130 3 6 0 -1.237593 -0.064936 1.341233 4 6 0 -2.039237 0.066180 0.155929 5 1 0 -2.046682 0.273645 -2.043445 6 8 0 0.531024 -1.937727 -0.168926 7 1 0 0.698435 -2.353183 -1.027757 8 8 0 0.437630 1.940519 -0.109693 9 1 0 0.596998 2.297977 -0.991358 10 8 0 2.029075 0.122621 0.268344 11 1 0 2.314698 1.040211 0.178002 12 1 0 -3.113121 0.239350 0.266412 13 1 0 -1.624355 0.001799 2.353718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7384745 2.0759020 1.5544690 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.2378068091 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.2311567015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.926 1.100 -1.460509 0.084697 -1.147793 2 W 2 1.535 1.100 0.102922 -0.040794 -0.010130 3 C 3 1.926 1.100 -1.237593 -0.064936 1.341233 4 C 4 1.926 1.100 -2.039237 0.066180 0.155929 5 H 5 1.443 1.100 -2.046682 0.273645 -2.043445 6 O 6 1.750 1.100 0.531024 -1.937727 -0.168926 7 H 7 1.443 1.100 0.698435 -2.353183 -1.027757 8 O 8 1.750 1.100 0.437630 1.940519 -0.109693 9 H 9 1.443 1.100 0.596998 2.297977 -0.991358 10 O 10 1.750 1.100 2.029075 0.122621 0.268344 11 H 11 1.443 1.100 2.314698 1.040211 0.178002 12 H 12 1.443 1.100 -3.113121 0.239350 0.266412 13 H 13 1.443 1.100 -1.624355 0.001799 2.353718 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01237 SCF Done: E(RwB97XD) = -410.425880101 A.U. after 24 cycles Convg = 0.9766D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.21378789D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.88D+01 3.79D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D+01 7.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 1.03D+00 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D-02 1.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.69D-04 2.84D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.90D-06 2.53D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.68D-08 2.20D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 3.11D-10 2.37D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.35D-12 1.74D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D-14 1.67D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422787 -0.000030761 0.000525739 2 74 0.003824705 0.003603769 0.001172089 3 6 0.001587475 0.003930252 -0.000674237 4 6 -0.001986296 0.000450620 -0.002490623 5 1 0.000566368 -0.000669894 0.000339546 6 8 -0.001783975 -0.002615986 -0.004260949 7 1 -0.000949556 0.005069011 0.006928886 8 8 -0.003167941 0.003907634 -0.004517897 9 1 -0.003448936 -0.001018492 0.004012346 10 8 0.007603403 -0.005337907 -0.002732924 11 1 -0.001496944 -0.003520797 0.002561338 12 1 0.000495574 -0.001957463 -0.000473877 13 1 0.000178912 -0.001809985 -0.000389437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007603403 RMS 0.003043352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -2.29D-03 DEPred=-2.26D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.7855D-01 Trust test= 1.01D+00 RLast= 2.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Linear search step of 0.535 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82595. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.80109 -0.00142 -0.03201 0.00000 -0.03201 -2.83309 Y1 -0.00157 -0.00003 -0.00953 0.00000 -0.00953 -0.01110 Z1 -2.13223 0.00053 -0.00690 0.00000 -0.00690 -2.13913 X2 0.19963 0.00382 -0.01816 0.00000 -0.01816 0.18147 Y2 -0.03662 0.00360 0.08855 0.00000 0.08855 0.05193 Z2 -0.03426 0.00117 -0.00618 0.00000 -0.00618 -0.04043 X3 -2.28129 0.00159 -0.00676 0.00000 -0.00676 -2.28805 Y3 -0.18702 0.00393 0.10307 0.00000 0.10307 -0.08395 Z3 2.56633 -0.00067 -0.01374 0.00000 -0.01374 2.55259 X4 -3.84722 -0.00199 -0.02741 0.00000 -0.02741 -3.87463 Y4 -0.06070 0.00045 -0.00399 0.00000 -0.00399 -0.06469 Z4 0.35154 -0.00249 -0.02601 0.00000 -0.02601 0.32553 X5 -3.95716 0.00057 -0.02770 0.00000 -0.02770 -3.98486 Y5 0.26553 -0.00067 -0.16439 0.00000 -0.16439 0.10114 Z5 -3.80893 0.00034 -0.04197 0.00000 -0.04197 -3.85090 X6 1.20716 -0.00178 -0.09838 0.00000 -0.09838 1.10878 Y6 -3.57358 -0.00262 0.05157 0.00000 0.05157 -3.52201 Z6 -0.29746 -0.00426 0.06187 0.00000 0.06187 -0.23559 X7 1.53924 -0.00095 0.00733 0.00000 0.00733 1.54657 Y7 -4.36440 0.00507 0.09737 0.00000 0.09737 -4.26703 Z7 -1.91449 0.00693 0.06950 0.00000 0.06950 -1.84499 X8 0.61325 -0.00317 -0.08795 0.00000 -0.08795 0.52530 Y8 3.73412 0.00391 0.06719 0.00000 0.06719 3.80131 Z8 -0.28815 -0.00452 0.12308 0.00000 0.12308 -0.16507 X9 0.84574 -0.00345 0.18477 0.00000 0.18477 1.03051 Y9 4.39981 -0.00102 0.07416 0.00000 0.07416 4.47397 Z9 -1.96913 0.00401 0.13626 0.00000 0.13626 -1.83287 X10 3.82460 0.00760 0.09395 0.00000 0.09395 3.91855 Y10 0.48726 -0.00534 -0.10162 0.00000 -0.10162 0.38564 Z10 0.41994 -0.00273 -0.25852 0.00000 -0.25852 0.16142 X11 4.26106 -0.00150 0.08169 0.00000 0.08169 4.34275 Y11 2.24635 -0.00352 -0.05401 0.00000 -0.05401 2.19234 Z11 0.21422 0.00256 -0.01445 0.00000 -0.01445 0.19978 X12 -5.88797 0.00050 -0.04373 0.00000 -0.04373 -5.93170 Y12 0.15353 -0.00196 -0.14107 0.00000 -0.14107 0.01246 Z12 0.59313 -0.00047 -0.01165 0.00000 -0.01165 0.58148 X13 -2.98426 0.00018 -0.02565 0.00000 -0.02565 -3.00991 Y13 -0.07318 -0.00181 -0.00732 0.00000 -0.00732 -0.08050 Z13 4.49084 -0.00039 -0.01129 0.00000 -0.01129 4.47955 Item Value Threshold Converged? Maximum Force 0.007603 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.258522 0.001800 NO RMS Displacement 0.085626 0.001200 NO Predicted change in Energy=-2.844887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499208 -0.005876 -1.131977 2 74 0 0.096030 0.027478 -0.021396 3 6 0 -1.210781 -0.044424 1.350773 4 6 0 -2.050364 -0.034232 0.172263 5 1 0 -2.108697 0.053521 -2.037808 6 8 0 0.586740 -1.863767 -0.124671 7 1 0 0.818410 -2.258015 -0.976329 8 8 0 0.277976 2.011567 -0.087352 9 1 0 0.545324 2.367525 -0.969914 10 8 0 2.073609 0.204071 0.085421 11 1 0 2.298082 1.160138 0.105717 12 1 0 -3.138920 0.006595 0.307704 13 1 0 -1.592774 -0.042599 2.370476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.944039 0.000000 3 C 2.499744 1.896252 0.000000 4 C 1.416198 2.155996 1.447028 0.000000 5 H 1.093405 2.987878 3.506897 2.212581 0.000000 6 O 2.969446 1.956597 2.952630 3.223303 3.821187 7 H 3.235384 2.580156 3.799079 3.807142 3.877872 8 O 2.884388 1.993505 2.917482 3.110282 3.651633 9 H 3.136783 2.564639 3.779814 3.716262 3.679516 10 O 3.780364 1.988319 3.528468 4.131764 4.692808 11 H 4.160636 2.479538 3.913216 4.509981 5.023843 12 H 2.182084 3.251714 2.192787 1.097709 2.562223 13 H 3.503895 2.928826 1.088906 2.245351 4.439412 6 7 8 9 10 6 O 0.000000 7 H 0.966655 0.000000 8 O 3.887794 4.394505 0.000000 9 H 4.315088 4.633598 0.988482 0.000000 10 O 2.555557 2.960524 2.553662 2.851301 0.000000 11 H 3.482208 3.878662 2.200690 2.384727 0.982275 12 H 4.191151 4.736840 3.981350 4.558503 5.221002 13 H 3.780568 4.682198 3.709477 4.640944 4.327203 11 12 13 11 H 0.000000 12 H 5.561695 0.000000 13 H 4.659879 2.578374 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449549 0.029477 -1.172707 2 74 0 0.104255 -0.024908 -0.005649 3 6 0 -1.252601 -0.011112 1.318936 4 6 0 -2.047556 0.041630 0.110982 5 1 0 -2.021763 0.119369 -2.100083 6 8 0 0.485253 -1.942457 -0.083845 7 1 0 0.723333 -2.354841 -0.925082 8 8 0 0.405839 1.944510 -0.072760 9 1 0 0.725126 2.278707 -0.946524 10 8 0 2.083760 0.035030 0.171484 11 1 0 2.363700 0.976248 0.196106 12 1 0 -3.135906 0.147597 0.207053 13 1 0 -1.669917 0.019449 2.324237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7664035 2.0582592 1.5390295 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.2622061238 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.2555692281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.926 1.100 -1.449549 0.029477 -1.172707 2 W 2 1.535 1.100 0.104255 -0.024908 -0.005649 3 C 3 1.926 1.100 -1.252601 -0.011112 1.318936 4 C 4 1.926 1.100 -2.047556 0.041630 0.110982 5 H 5 1.443 1.100 -2.021763 0.119369 -2.100083 6 O 6 1.750 1.100 0.485253 -1.942457 -0.083845 7 H 7 1.443 1.100 0.723333 -2.354841 -0.925082 8 O 8 1.750 1.100 0.405839 1.944510 -0.072760 9 H 9 1.443 1.100 0.725126 2.278707 -0.946524 10 O 10 1.750 1.100 2.083760 0.035030 0.171484 11 H 11 1.443 1.100 2.363700 0.976248 0.196106 12 H 12 1.443 1.100 -3.135906 0.147597 0.207053 13 H 13 1.443 1.100 -1.669917 0.019449 2.324237 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01240 SCF Done: E(RwB97XD) = -410.427460430 A.U. after 27 cycles Convg = 0.6550D-08 -V/T = 2.1316 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.27842519D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.84D+01 4.10D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D+01 8.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.74D-01 1.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.84D-02 1.81D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.27D-04 2.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.56D-06 2.71D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.08D-08 2.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.44D-10 1.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.75D-12 1.48D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.46D-14 1.36D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 121.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004304879 0.000376173 -0.003422240 2 74 0.005015744 -0.000610959 0.002697945 3 6 -0.001147531 0.000518211 0.002623178 4 6 -0.002884705 0.000797702 -0.000941783 5 1 0.003633955 -0.000888286 0.004029395 6 8 -0.001083584 -0.001996987 -0.005096395 7 1 -0.000433838 0.003178380 0.005457730 8 8 0.009071907 0.009862712 -0.024254621 9 1 -0.008465348 -0.007341447 0.023042555 10 8 -0.001309120 0.017210088 -0.001688234 11 1 -0.002683990 -0.019246637 0.000385816 12 1 0.003693304 -0.001557569 -0.000439103 13 1 0.000898087 -0.000301381 -0.002394242 ------------------------------------------------------------------- Cartesian Forces: Max 0.024254621 RMS 0.007694075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 1 0 Eigenvalues --- 0.00416 0.00770 0.00804 0.00996 0.01468 Eigenvalues --- 0.01787 0.01970 0.02969 0.03302 0.03342 Eigenvalues --- 0.03912 0.04242 0.05126 0.05447 0.07061 Eigenvalues --- 0.09363 0.10846 0.14730 0.15138 0.16523 Eigenvalues --- 0.19946 0.20829 0.30723 0.34799 0.41181 Eigenvalues --- 0.43033 0.60861 0.86403 0.91805 0.97382 Eigenvalues --- 1.03799 1.14938 1.23807 RFO step: Lambda=-3.80704077D-03 EMin= 4.15531979D-03 Quintic linear search produced a step of -0.22362. TrRot= -0.010480 0.010429 -0.004069 0.354904 0.002480 -0.359908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.83309 -0.00430 0.00716 -0.00189 -0.01016 -2.84325 Y1 -0.01110 0.00038 0.00213 0.00422 0.02909 0.01799 Z1 -2.13913 -0.00342 0.00154 0.00139 0.00543 -2.13369 X2 0.18147 0.00502 0.00406 0.00282 -0.00323 0.17824 Y2 0.05193 -0.00061 -0.01980 0.05277 0.04244 0.09436 Z2 -0.04043 0.00270 0.00138 0.01737 0.01417 -0.02626 X3 -2.28805 -0.00115 0.00151 -0.00203 -0.00538 -2.29342 Y3 -0.08395 0.00052 -0.02305 0.03603 0.03707 -0.04688 Z3 2.55259 0.00262 0.00307 0.00106 0.00543 2.55803 X4 -3.87463 -0.00288 0.00613 -0.00368 -0.00769 -3.88232 Y4 -0.06469 0.00080 0.00089 -0.02446 0.00651 -0.05818 Z4 0.32553 -0.00094 0.00582 -0.01931 -0.00851 0.31702 X5 -3.98486 0.00363 0.00619 0.03875 0.02568 -3.95918 Y5 0.10114 -0.00089 0.03676 -0.11071 -0.04713 0.05401 Z5 -3.85090 0.00403 0.00938 -0.01870 -0.00425 -3.85515 X6 1.10878 -0.00108 0.02200 -0.09176 -0.09833 1.01045 Y6 -3.52201 -0.00200 -0.01153 0.02494 0.01849 -3.50352 Z6 -0.23559 -0.00510 -0.01384 0.02673 0.00948 -0.22611 X7 1.54657 -0.00043 -0.00164 0.10602 0.06873 1.61530 Y7 -4.26703 0.00318 -0.02177 0.10073 0.07962 -4.18741 Z7 -1.84499 0.00546 -0.01554 0.05960 0.03982 -1.80517 X8 0.52530 0.00907 0.01967 0.02080 0.04874 0.57404 Y8 3.80131 0.00986 -0.01503 0.04272 0.03509 3.83640 Z8 -0.16507 -0.02425 -0.02752 0.01928 -0.01697 -0.18204 X9 1.03051 -0.00847 -0.04132 -0.01118 -0.04442 0.98609 Y9 4.47397 -0.00734 -0.01658 0.08443 0.07179 4.54576 Z9 -1.83287 0.02304 -0.03047 0.07909 0.03832 -1.79455 X10 3.91855 -0.00131 -0.02101 0.00376 -0.02573 3.89283 Y10 0.38564 0.01721 0.02272 -0.06097 -0.04723 0.33841 Z10 0.16142 -0.00169 0.05781 -0.07735 -0.03296 0.12846 X11 4.34275 -0.00268 -0.01827 0.08696 0.06900 4.41174 Y11 2.19234 -0.01925 0.01208 -0.11521 -0.11467 2.07768 Z11 0.19978 0.00039 0.00323 -0.03269 -0.04559 0.15418 X12 -5.93170 0.00369 0.00978 0.00082 0.00090 -5.93080 Y12 0.01246 -0.00156 0.03155 -0.17326 -0.10115 -0.08869 Z12 0.58148 -0.00044 0.00261 -0.00968 0.00271 0.58419 X13 -3.00991 0.00090 0.00574 -0.02322 -0.01813 -3.02803 Y13 -0.08050 -0.00030 0.00164 -0.04099 -0.00991 -0.09041 Z13 4.47955 -0.00239 0.00253 -0.01266 -0.00709 4.47246 Item Value Threshold Converged? Maximum Force 0.024255 0.000450 NO RMS Force 0.007694 0.000300 NO Maximum Displacement 0.114666 0.001800 NO RMS Displacement 0.044555 0.001200 NO Predicted change in Energy=-1.998660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504583 0.009519 -1.129101 2 74 0 0.094322 0.049934 -0.013897 3 6 0 -1.213627 -0.024809 1.353649 4 6 0 -2.054433 -0.030788 0.167762 5 1 0 -2.095105 0.028581 -2.040058 6 8 0 0.534705 -1.853983 -0.119655 7 1 0 0.854782 -2.215880 -0.955256 8 8 0 0.303767 2.030134 -0.096334 9 1 0 0.521818 2.405512 -0.949635 10 8 0 2.059996 0.179078 0.067978 11 1 0 2.334594 1.099459 0.081590 12 1 0 -3.138443 -0.046930 0.309139 13 1 0 -1.602366 -0.047845 2.366725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.949823 0.000000 3 C 2.499976 1.893806 0.000000 4 C 1.409189 2.157931 1.453726 0.000000 5 H 1.085782 2.983182 3.506722 2.208992 0.000000 6 O 2.941142 1.957044 2.927997 3.179668 3.761370 7 H 3.247957 2.568728 3.796070 3.807798 3.862154 8 O 2.901659 1.992952 2.937299 3.142970 3.679520 9 H 3.143134 2.570429 3.771386 3.717689 3.699610 10 O 3.764036 1.971612 3.522942 4.120986 4.661687 11 H 4.170494 2.475770 3.933445 4.533039 5.026968 12 H 2.177434 3.250309 2.190070 1.093309 2.571571 13 H 3.497664 2.925009 1.085345 2.245016 4.434904 6 7 8 9 10 6 O 0.000000 7 H 0.965219 0.000000 8 O 3.891047 4.366921 0.000000 9 H 4.339624 4.633374 0.957381 0.000000 10 O 2.548540 2.869733 2.556901 2.891113 0.000000 11 H 3.464523 3.775760 2.240998 2.460763 0.960568 12 H 4.115984 4.716872 4.040720 4.582194 5.208935 13 H 3.743166 4.666209 3.744063 4.639976 4.329968 11 12 13 11 H 0.000000 12 H 5.596438 0.000000 13 H 4.694444 2.567722 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445484 0.068936 -1.178447 2 74 0 0.106230 -0.020069 -0.001131 3 6 0 -1.256373 0.011722 1.313709 4 6 0 -2.047493 0.073611 0.095671 5 1 0 -1.996149 0.135570 -2.111855 6 8 0 0.394837 -1.953431 -0.095135 7 1 0 0.717256 -2.340265 -0.918575 8 8 0 0.478405 1.936633 -0.069400 9 1 0 0.759605 2.292912 -0.912353 10 8 0 2.071144 -0.050592 0.158343 11 1 0 2.418611 0.844518 0.185468 12 1 0 -3.133979 0.145383 0.194273 13 1 0 -1.685338 0.020492 2.310647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7687513 2.0666267 1.5426222 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.9128747099 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.9062395045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.445484 0.068936 -1.178447 2 W 2 1.534 1.100 0.106230 -0.020069 -0.001131 3 C 3 1.925 1.100 -1.256373 0.011722 1.313709 4 C 4 1.925 1.100 -2.047493 0.073611 0.095671 5 H 5 1.443 1.100 -1.996149 0.135570 -2.111855 6 O 6 1.750 1.100 0.394837 -1.953431 -0.095135 7 H 7 1.443 1.100 0.717256 -2.340265 -0.918575 8 O 8 1.750 1.100 0.478405 1.936633 -0.069400 9 H 9 1.443 1.100 0.759605 2.292912 -0.912353 10 O 10 1.750 1.100 2.071144 -0.050592 0.158343 11 H 11 1.443 1.100 2.418611 0.844518 0.185468 12 H 12 1.443 1.100 -3.133979 0.145383 0.194273 13 H 13 1.443 1.100 -1.685338 0.020492 2.310647 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9102. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01230 SCF Done: E(RwB97XD) = -410.429540857 A.U. after 26 cycles Convg = 0.5949D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.25885409D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9102. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.77D+01 4.09D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D+01 8.46D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.41D-01 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.76D-02 1.71D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.07D-04 2.71D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.29D-06 2.58D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 2.78D-08 1.98D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.13D-10 1.81D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.49D-12 1.41D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.17D-14 1.52D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9102. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156331 0.000574419 0.000130947 2 74 -0.000700663 -0.000473721 0.000230171 3 6 -0.000217958 0.000118430 -0.000140734 4 6 -0.000603527 0.000309141 0.000236203 5 1 0.000346400 -0.000238208 0.000050414 6 8 0.000816725 -0.001965019 -0.003449354 7 1 -0.000690325 0.001979561 0.004166096 8 8 -0.000340466 -0.002151526 0.003065471 9 1 -0.000048588 0.002219322 -0.003172585 10 8 -0.000550693 -0.001085880 -0.001262626 11 1 0.001324429 0.001120833 0.000265611 12 1 0.000836155 -0.000324185 -0.000084670 13 1 -0.000015157 -0.000083166 -0.000034945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166096 RMS 0.001397860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -2.08D-03 DEPred=-2.00D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 8.4853D-01 8.3473D-01 Trust test= 1.04D+00 RLast= 2.78D-01 DXMaxT set to 8.35D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00025 0.00327 0.00507 0.00864 0.00969 Eigenvalues --- 0.01188 0.01763 0.01873 0.02158 0.02913 Eigenvalues --- 0.03020 0.03325 0.04636 0.05409 0.06369 Eigenvalues --- 0.09009 0.10325 0.14194 0.14960 0.15615 Eigenvalues --- 0.19344 0.20544 0.29750 0.35456 0.41100 Eigenvalues --- 0.43706 0.61448 0.98843 1.01363 1.07183 Eigenvalues --- 1.10200 1.17578 1.25412 RFO step: Lambda=-6.56312391D-04 EMin= 2.47913636D-04 Quintic linear search produced a step of 0.04193. TrRot= 0.007901 -0.007731 0.006218 -1.887359 0.001898 1.881270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84325 -0.00016 -0.00043 0.03171 0.04098 -2.80227 Y1 0.01799 0.00057 0.00122 0.06087 0.07533 0.09332 Z1 -2.13369 0.00013 0.00023 -0.00062 0.00434 -2.12935 X2 0.17824 -0.00070 -0.00014 0.00578 0.01408 0.19232 Y2 0.09436 -0.00047 0.00178 -0.00950 -0.01654 0.07782 Z2 -0.02626 0.00023 0.00059 0.00975 0.01682 -0.00944 X3 -2.29342 -0.00022 -0.00023 -0.02323 -0.01738 -2.31080 Y3 -0.04688 0.00012 0.00155 -0.01292 -0.00960 -0.05648 Z3 2.55803 -0.00014 0.00023 0.00087 0.00587 2.56389 X4 -3.88232 -0.00060 -0.00032 0.00428 0.01155 -3.87077 Y4 -0.05818 0.00031 0.00027 0.02498 0.04057 -0.01761 Z4 0.31702 0.00024 -0.00036 -0.00106 0.00249 0.31952 X5 -3.95918 0.00035 0.00108 0.04759 0.05965 -3.89952 Y5 0.05401 -0.00024 -0.00198 0.06699 0.08807 0.14208 Z5 -3.85515 0.00005 -0.00018 -0.01096 -0.00697 -3.86212 X6 1.01045 0.00082 -0.00412 -0.01437 -0.03192 0.97852 Y6 -3.50352 -0.00197 0.00078 -0.01583 -0.02840 -3.53193 Z6 -0.22611 -0.00345 0.00040 0.03229 0.03312 -0.19299 X7 1.61530 -0.00069 0.00288 0.13025 0.11651 1.73181 Y7 -4.18741 0.00198 0.00334 -0.00494 -0.01681 -4.20421 Z7 -1.80517 0.00417 0.00167 0.09294 0.09428 -1.71090 X8 0.57404 -0.00034 0.00204 0.05454 0.08786 0.66190 Y8 3.83640 -0.00215 0.00147 -0.01216 -0.02206 3.81434 Z8 -0.18204 0.00307 -0.00071 0.02694 0.03973 -0.14231 X9 0.98609 -0.00005 -0.00186 -0.35323 -0.31810 0.66799 Y9 4.54576 0.00222 0.00301 0.05090 0.04558 4.59134 Z9 -1.79455 -0.00317 0.00161 -0.05727 -0.04077 -1.83532 X10 3.89283 -0.00055 -0.00108 0.00802 0.01654 3.90936 Y10 0.33841 -0.00109 -0.00198 -0.03744 -0.07108 0.26733 Z10 0.12846 -0.00126 -0.00138 -0.02898 -0.02135 0.10711 X11 4.41174 0.00132 0.00289 0.01863 0.04172 4.45347 Y11 2.07768 0.00112 -0.00481 -0.03454 -0.07421 2.00347 Z11 0.15418 0.00027 -0.00191 -0.10398 -0.09342 0.06076 X12 -5.93080 0.00084 0.00004 0.00180 0.00900 -5.92179 Y12 -0.08869 -0.00032 -0.00424 0.00759 0.03073 -0.05795 Z12 0.58419 -0.00008 0.00011 -0.03683 -0.03409 0.55010 X13 -3.02803 -0.00002 -0.00076 -0.03423 -0.03050 -3.05853 Y13 -0.09041 -0.00008 -0.00042 -0.04403 -0.04158 -0.13200 Z13 4.47246 -0.00003 -0.00030 -0.00395 -0.00006 4.47240 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.318099 0.001800 NO RMS Displacement 0.069557 0.001200 NO Predicted change in Energy=-3.948016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482895 0.049381 -1.126804 2 74 0 0.101774 0.041182 -0.004995 3 6 0 -1.222824 -0.029888 1.356752 4 6 0 -2.048323 -0.009320 0.169082 5 1 0 -2.063538 0.075186 -2.043746 6 8 0 0.517813 -1.869014 -0.102127 7 1 0 0.916436 -2.224774 -0.905367 8 8 0 0.350260 2.018461 -0.075309 9 1 0 0.353487 2.429634 -0.971208 10 8 0 2.068746 0.141463 0.056682 11 1 0 2.356674 1.060191 0.032153 12 1 0 -3.133678 -0.030666 0.291099 13 1 0 -1.618505 -0.069851 2.366694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.941571 0.000000 3 C 2.498394 1.901043 0.000000 4 C 1.415088 2.157723 1.446524 0.000000 5 H 1.085631 2.974262 3.504458 2.214493 0.000000 6 O 2.955171 1.957389 2.922418 3.180734 3.770035 7 H 3.313247 2.570778 3.809349 3.853890 3.932679 8 O 2.888490 1.994072 2.953156 3.150369 3.671169 9 H 3.010335 2.588751 3.735426 3.607971 3.540590 10 O 3.744766 1.970492 3.543159 4.121362 4.635942 11 H 4.136086 2.474739 3.969337 4.535041 4.981753 12 H 2.177599 3.249767 2.187918 1.092401 2.570585 13 H 3.498161 2.931995 1.085423 2.240069 4.435208 6 7 8 9 10 6 O 0.000000 7 H 0.964708 0.000000 8 O 3.891177 4.360572 0.000000 9 H 4.388700 4.688791 0.985753 0.000000 10 O 2.544137 2.802219 2.548281 3.038815 0.000000 11 H 3.461168 3.707320 2.226100 2.625807 0.963102 12 H 4.107011 4.759104 4.058449 4.450486 5.210546 13 H 3.727723 4.666477 3.768350 4.612783 4.356217 11 12 13 11 H 0.000000 12 H 5.603658 0.000000 13 H 4.746485 2.570094 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425254 0.091104 -1.187092 2 74 0 0.106611 -0.019141 0.000734 3 6 0 -1.277779 -0.042079 1.303386 4 6 0 -2.048720 0.041405 0.082275 5 1 0 -1.963388 0.162468 -2.127259 6 8 0 0.426238 -1.946852 -0.113898 7 1 0 0.840263 -2.310138 -0.905900 8 8 0 0.460750 1.943096 -0.022407 9 1 0 0.524332 2.367995 -0.909608 10 8 0 2.071599 -0.024115 0.147828 11 1 0 2.407866 0.878364 0.152542 12 1 0 -3.137985 0.075555 0.157620 13 1 0 -1.718494 -0.077416 2.294681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7683598 2.0683113 1.5412820 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.7889753727 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.7823510861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.425254 0.091104 -1.187092 2 W 2 1.534 1.100 0.106611 -0.019141 0.000734 3 C 3 1.925 1.100 -1.277779 -0.042079 1.303386 4 C 4 1.925 1.100 -2.048720 0.041405 0.082275 5 H 5 1.443 1.100 -1.963388 0.162468 -2.127259 6 O 6 1.750 1.100 0.426238 -1.946852 -0.113898 7 H 7 1.443 1.100 0.840263 -2.310138 -0.905900 8 O 8 1.750 1.100 0.460750 1.943096 -0.022407 9 H 9 1.443 1.100 0.524332 2.367995 -0.909608 10 O 10 1.750 1.100 2.071599 -0.024115 0.147828 11 H 11 1.443 1.100 2.407866 0.878364 0.152542 12 H 12 1.443 1.100 -3.137985 0.075555 0.157620 13 H 13 1.443 1.100 -1.718494 -0.077416 2.294681 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9105. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01235 SCF Done: E(RwB97XD) = -410.429193361 A.U. after 25 cycles Convg = 0.6906D-08 -V/T = 2.1314 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.28783804D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9105. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.80D+01 4.09D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.07D+01 8.33D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.49D-01 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.80D-02 1.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.16D-04 2.71D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.44D-06 2.68D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.03D-08 2.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.36D-10 1.89D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.69D-12 1.48D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.32D-14 1.74D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9105. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016478 -0.000279714 0.000257591 2 74 -0.000986179 0.000123225 -0.000332000 3 6 0.000095270 -0.000223346 0.000103710 4 6 0.000070664 -0.000038841 0.000193785 5 1 -0.000013268 0.000065824 0.000122968 6 8 0.001364864 -0.001682307 -0.003092855 7 1 -0.001228084 0.001562293 0.003579520 8 8 0.000135824 0.010838628 -0.022930601 9 1 0.000167878 -0.010063296 0.022398894 10 8 0.000044585 0.000622738 -0.000344579 11 1 0.000018374 -0.000900806 0.000043711 12 1 0.000192852 0.000006235 0.000072579 13 1 0.000120741 -0.000030634 -0.000072723 ------------------------------------------------------------------- Cartesian Forces: Max 0.022930601 RMS 0.005729138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 3.47D-04 DEPred=-3.95D-04 R=-8.80D-01 Trust test=-8.80D-01 RLast= 4.34D-01 DXMaxT set to 4.17D-01 ITU= -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.52602. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.80227 0.00002 -0.02156 0.00000 -0.02156 -2.82382 Y1 0.09332 -0.00028 -0.03962 0.00000 -0.03962 0.05369 Z1 -2.12935 0.00026 -0.00228 0.00000 -0.00228 -2.13163 X2 0.19232 -0.00099 -0.00741 0.00000 -0.00741 0.18492 Y2 0.07782 0.00012 0.00870 0.00000 0.00870 0.08652 Z2 -0.00944 -0.00033 -0.00885 0.00000 -0.00885 -0.01829 X3 -2.31080 0.00010 0.00914 0.00000 0.00914 -2.30166 Y3 -0.05648 -0.00022 0.00505 0.00000 0.00505 -0.05143 Z3 2.56389 0.00010 -0.00309 0.00000 -0.00309 2.56081 X4 -3.87077 0.00007 -0.00607 0.00000 -0.00607 -3.87684 Y4 -0.01761 -0.00004 -0.02134 0.00000 -0.02134 -0.03895 Z4 0.31952 0.00019 -0.00131 0.00000 -0.00131 0.31821 X5 -3.89952 -0.00001 -0.03138 0.00000 -0.03138 -3.93090 Y5 0.14208 0.00007 -0.04633 0.00000 -0.04633 0.09575 Z5 -3.86212 0.00012 0.00367 0.00000 0.00367 -3.85845 X6 0.97852 0.00136 0.01679 0.00000 0.01679 0.99532 Y6 -3.53193 -0.00168 0.01494 0.00000 0.01494 -3.51698 Z6 -0.19299 -0.00309 -0.01742 0.00000 -0.01742 -0.21042 X7 1.73181 -0.00123 -0.06129 0.00000 -0.06129 1.67053 Y7 -4.20421 0.00156 0.00884 0.00000 0.00884 -4.19537 Z7 -1.71090 0.00358 -0.04959 0.00000 -0.04959 -1.76049 X8 0.66190 0.00014 -0.04622 0.00000 -0.04622 0.61568 Y8 3.81434 0.01084 0.01160 0.00000 0.01160 3.82594 Z8 -0.14231 -0.02293 -0.02090 0.00000 -0.02090 -0.16321 X9 0.66799 0.00017 0.16733 0.00000 0.16733 0.83532 Y9 4.59134 -0.01006 -0.02398 0.00000 -0.02398 4.56736 Z9 -1.83532 0.02240 0.02144 0.00000 0.02144 -1.81387 X10 3.90936 0.00004 -0.00870 0.00000 -0.00870 3.90066 Y10 0.26733 0.00062 0.03739 0.00000 0.03739 0.30472 Z10 0.10711 -0.00034 0.01123 0.00000 0.01123 0.11834 X11 4.45347 0.00002 -0.02195 0.00000 -0.02195 4.43152 Y11 2.00347 -0.00090 0.03903 0.00000 0.03903 2.04250 Z11 0.06076 0.00004 0.04914 0.00000 0.04914 0.10990 X12 -5.92179 0.00019 -0.00474 0.00000 -0.00474 -5.92653 Y12 -0.05795 0.00001 -0.01617 0.00000 -0.01617 -0.07412 Z12 0.55010 0.00007 0.01793 0.00000 0.01793 0.56803 X13 -3.05853 0.00012 0.01604 0.00000 0.01604 -3.04249 Y13 -0.13200 -0.00003 0.02187 0.00000 0.02187 -0.11012 Z13 4.47240 -0.00007 0.00003 0.00000 0.00003 4.47243 Item Value Threshold Converged? Maximum Force 0.022931 0.000450 NO RMS Force 0.005729 0.000300 NO Maximum Displacement 0.167328 0.001800 NO RMS Displacement 0.036589 0.001200 NO Predicted change in Energy=-7.607783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494303 0.028413 -1.128012 2 74 0 0.097854 0.045786 -0.009678 3 6 0 -1.217986 -0.027217 1.355120 4 6 0 -2.051537 -0.020613 0.168388 5 1 0 -2.080143 0.050671 -2.041806 6 8 0 0.526699 -1.861108 -0.111347 7 1 0 0.884005 -2.220095 -0.931610 8 8 0 0.325804 2.024601 -0.086369 9 1 0 0.442034 2.416945 -0.959860 10 8 0 2.064143 0.161249 0.062624 11 1 0 2.345059 1.080847 0.058158 12 1 0 -3.136185 -0.039221 0.300588 13 1 0 -1.610015 -0.058276 2.366711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.945749 0.000000 3 C 2.499078 1.897218 0.000000 4 C 1.411937 2.157776 1.450236 0.000000 5 H 1.085690 2.978798 3.505493 2.211528 0.000000 6 O 2.947600 1.957163 2.925338 3.180090 3.765261 7 H 3.278828 2.569476 3.802133 3.829507 3.895521 8 O 2.895269 1.993378 2.944679 3.146355 3.675421 9 H 3.079410 2.577539 3.753495 3.665041 3.623705 10 O 3.754704 1.971002 3.532483 4.121053 4.649297 11 H 4.153953 2.475052 3.950343 4.533809 5.005350 12 H 2.177441 3.250000 2.188988 1.092833 2.571014 13 H 3.497712 2.928288 1.085342 2.242540 4.434851 6 7 8 9 10 6 O 0.000000 7 H 0.964039 0.000000 8 O 3.890979 4.363882 0.000000 9 H 4.362210 4.658142 0.964588 0.000000 10 O 2.546356 2.837610 2.552666 2.960554 0.000000 11 H 3.462696 3.743066 2.233596 2.538312 0.961558 12 H 4.111651 4.736713 4.049008 4.519417 5.209628 13 H 3.735842 4.666103 3.755445 4.626413 4.342401 11 12 13 11 H 0.000000 12 H 5.599764 0.000000 13 H 4.719071 2.568739 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435610 0.079351 -1.182748 2 74 0 0.106407 -0.019629 -0.000240 3 6 0 -1.266761 -0.013598 1.308886 4 6 0 -2.048100 0.058418 0.089252 5 1 0 -1.980265 0.148142 -2.119413 6 8 0 0.409618 -1.950375 -0.104003 7 1 0 0.775589 -2.326551 -0.912661 8 8 0 0.470167 1.939717 -0.047129 9 1 0 0.648652 2.329861 -0.911051 10 8 0 2.071321 -0.038206 0.153446 11 1 0 2.413512 0.860252 0.169944 12 1 0 -3.136078 0.112347 0.176872 13 1 0 -1.701555 -0.025652 2.303258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7687253 2.0676724 1.5421564 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.9006217848 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.8939902704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.435610 0.079351 -1.182748 2 W 2 1.534 1.100 0.106407 -0.019629 -0.000240 3 C 3 1.925 1.100 -1.266761 -0.013598 1.308886 4 C 4 1.925 1.100 -2.048100 0.058418 0.089252 5 H 5 1.443 1.100 -1.980265 0.148142 -2.119413 6 O 6 1.750 1.100 0.409618 -1.950375 -0.104003 7 H 7 1.443 1.100 0.775589 -2.326551 -0.912661 8 O 8 1.750 1.100 0.470167 1.939717 -0.047129 9 H 9 1.443 1.100 0.648652 2.329861 -0.911051 10 O 10 1.750 1.100 2.071321 -0.038206 0.153446 11 H 11 1.443 1.100 2.413512 0.860252 0.169944 12 H 12 1.443 1.100 -3.136078 0.112347 0.176872 13 H 13 1.443 1.100 -1.701555 -0.025652 2.303258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01230 SCF Done: E(RwB97XD) = -410.429753179 A.U. after 24 cycles Convg = 0.7544D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.26814095D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.78D+01 4.09D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.05D+01 8.28D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.40D-01 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.73D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.08D-04 2.71D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-06 2.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 2.86D-08 2.07D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.21D-10 1.77D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.56D-12 1.40D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.21D-14 1.63D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142012 0.000198278 0.000155351 2 74 -0.000677894 -0.000133992 0.000147885 3 6 -0.000021701 0.000023210 -0.000060625 4 6 -0.000314798 0.000146851 0.000237194 5 1 0.000166157 -0.000102661 0.000071590 6 8 0.000704428 -0.001496680 -0.002478321 7 1 -0.000617423 0.001439339 0.003078198 8 8 0.000687808 0.001616072 -0.004404605 9 1 -0.000792668 -0.001278923 0.003932246 10 8 -0.000254810 -0.000548322 -0.000755341 11 1 0.000714871 0.000380931 0.000107544 12 1 0.000503334 -0.000175594 -0.000008398 13 1 0.000044708 -0.000068508 -0.000022717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404605 RMS 0.001278235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00258 0.00381 0.00545 0.00858 0.01046 Eigenvalues --- 0.01247 0.01772 0.01995 0.02245 0.02995 Eigenvalues --- 0.03173 0.03344 0.04649 0.05479 0.06448 Eigenvalues --- 0.09107 0.10396 0.14214 0.15001 0.15735 Eigenvalues --- 0.19424 0.20563 0.29911 0.35528 0.40904 Eigenvalues --- 0.43705 0.61423 0.99131 0.99762 1.06448 Eigenvalues --- 1.07651 1.17538 1.25286 RFO step: Lambda=-2.73637243D-04 EMin= 2.57719466D-03 Quintic linear search produced a step of 0.05103. TrRot= -0.009972 -0.000962 -0.004754 2.796886 -0.001867 -2.799240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.82382 -0.00014 0.00099 -0.01471 -0.02726 -2.85108 Y1 0.05369 0.00020 0.00182 0.01844 0.02733 0.08102 Z1 -2.13163 0.00016 0.00010 -0.00154 -0.00115 -2.13278 X2 0.18492 -0.00068 0.00034 -0.01244 -0.02188 0.16303 Y2 0.08652 -0.00013 -0.00040 0.00743 0.00567 0.09219 Z2 -0.01829 0.00015 0.00041 -0.00024 -0.00483 -0.02312 X3 -2.30166 -0.00002 -0.00042 -0.00889 -0.01490 -2.31656 Y3 -0.05143 0.00002 -0.00023 -0.00081 0.00182 -0.04961 Z3 2.56081 -0.00006 0.00014 -0.00136 -0.00195 2.55886 X4 -3.87684 -0.00031 0.00028 -0.01199 -0.02120 -3.89804 Y4 -0.03895 0.00015 0.00098 0.00274 0.01171 -0.02724 Z4 0.31821 0.00024 0.00006 -0.00636 -0.00423 0.31397 X5 -3.93090 0.00017 0.00144 -0.00270 -0.01776 -3.94866 Y5 0.09575 -0.00010 0.00213 0.00507 0.01793 0.11368 Z5 -3.85845 0.00007 -0.00017 -0.00887 -0.00680 -3.86526 X6 0.99532 0.00070 -0.00077 -0.01900 -0.03835 0.95696 Y6 -3.51698 -0.00150 -0.00069 0.00367 -0.00014 -3.51713 Z6 -0.21042 -0.00248 0.00080 0.01904 0.01117 -0.19924 X7 1.67053 -0.00062 0.00282 0.17257 0.15270 1.82323 Y7 -4.19537 0.00144 -0.00041 0.03986 0.03521 -4.16016 Z7 -1.76049 0.00308 0.00228 0.09387 0.08555 -1.67494 X8 0.61568 0.00069 0.00212 0.00543 0.00633 0.62201 Y8 3.82594 0.00162 -0.00053 0.00130 -0.00159 3.82436 Z8 -0.16321 -0.00440 0.00096 0.01691 0.01442 -0.14879 X9 0.83532 -0.00079 -0.00769 0.01913 0.00915 0.84448 Y9 4.56736 -0.00128 0.00110 0.02305 0.02231 4.58968 Z9 -1.81387 0.00393 -0.00099 0.03818 0.03383 -1.78004 X10 3.90066 -0.00025 0.00040 -0.00830 -0.01712 3.88354 Y10 0.30472 -0.00055 -0.00172 -0.02673 -0.03861 0.26611 Z10 0.11834 -0.00076 -0.00052 -0.05223 -0.06418 0.05417 X11 4.43152 0.00071 0.00101 0.03212 0.02796 4.45948 Y11 2.04250 0.00038 -0.00179 -0.03863 -0.05194 1.99057 Z11 0.10990 0.00011 -0.00226 -0.04780 -0.06141 0.04849 X12 -5.92653 0.00050 0.00022 -0.00953 -0.01849 -5.94502 Y12 -0.07412 -0.00018 0.00074 -0.02115 -0.00776 -0.08188 Z12 0.56803 -0.00001 -0.00082 -0.00083 0.00397 0.57200 X13 -3.04249 0.00004 -0.00074 -0.01601 -0.01918 -3.06167 Y13 -0.11012 -0.00007 -0.00101 -0.02437 -0.02195 -0.13208 Z13 4.47243 -0.00002 0.00000 -0.00492 -0.00438 4.46805 Item Value Threshold Converged? Maximum Force 0.004405 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.152704 0.001800 NO RMS Displacement 0.037014 0.001200 NO Predicted change in Energy=-1.609020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508727 0.042873 -1.128620 2 74 0 0.086274 0.048787 -0.012236 3 6 0 -1.225873 -0.026251 1.354089 4 6 0 -2.062756 -0.014414 0.166148 5 1 0 -2.089543 0.060159 -2.045406 6 8 0 0.506404 -1.861183 -0.105436 7 1 0 0.964812 -2.201461 -0.886338 8 8 0 0.329154 2.023762 -0.078736 9 1 0 0.446877 2.428752 -0.941959 10 8 0 2.055083 0.140817 0.028664 11 1 0 2.359853 1.053364 0.025660 12 1 0 -3.145968 -0.043329 0.302687 13 1 0 -1.620164 -0.069893 2.364390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.946889 0.000000 3 C 2.499726 1.895839 0.000000 4 C 1.409488 2.157347 1.453175 0.000000 5 H 1.085423 2.977934 3.508555 2.212973 0.000000 6 O 2.955180 1.957851 2.915127 3.175673 3.767490 7 H 3.348751 2.568949 3.814466 3.880344 3.973343 8 O 2.898963 1.990964 2.945105 3.152042 3.684240 9 H 3.090574 2.580436 3.754592 3.673584 3.641601 10 O 3.748286 1.971383 3.542504 4.123057 4.635321 11 H 4.161654 2.485914 3.973376 4.551852 5.007284 12 H 2.176380 3.248854 2.189178 1.092165 2.576875 13 H 3.496607 2.928202 1.085394 2.243042 4.436613 6 7 8 9 10 6 O 0.000000 7 H 0.967334 0.000000 8 O 3.889078 4.348424 0.000000 9 H 4.371139 4.659423 0.960744 0.000000 10 O 2.534639 2.740837 2.556530 2.960250 0.000000 11 H 3.456449 3.656742 2.253066 2.547048 0.962099 12 H 4.100119 4.792684 4.061381 4.535291 5.211519 13 H 3.719012 4.668288 3.761927 4.631180 4.359754 11 12 13 11 H 0.000000 12 H 5.620813 0.000000 13 H 4.750989 2.565035 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431819 0.085634 -1.190308 2 74 0 0.104883 -0.016978 0.000656 3 6 0 -1.274070 -0.033556 1.301586 4 6 0 -2.050321 0.043354 0.075520 5 1 0 -1.965556 0.149317 -2.133289 6 8 0 0.417866 -1.946834 -0.103649 7 1 0 0.893126 -2.302761 -0.867311 8 8 0 0.464517 1.941105 -0.021923 9 1 0 0.647155 2.350162 -0.871832 10 8 0 2.071420 -0.040951 0.136694 11 1 0 2.428244 0.852141 0.163110 12 1 0 -3.138733 0.076069 0.159870 13 1 0 -1.718716 -0.067716 2.291133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7759483 2.0663226 1.5407675 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.9219313109 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.9153098184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.431819 0.085634 -1.190308 2 W 2 1.534 1.100 0.104883 -0.016978 0.000656 3 C 3 1.925 1.100 -1.274070 -0.033556 1.301586 4 C 4 1.925 1.100 -2.050321 0.043354 0.075520 5 H 5 1.443 1.100 -1.965556 0.149317 -2.133289 6 O 6 1.750 1.100 0.417866 -1.946834 -0.103649 7 H 7 1.443 1.100 0.893126 -2.302761 -0.867311 8 O 8 1.750 1.100 0.464517 1.941105 -0.021923 9 H 9 1.443 1.100 0.647155 2.350162 -0.871832 10 O 10 1.750 1.100 2.071420 -0.040951 0.136694 11 H 11 1.443 1.100 2.428244 0.852141 0.163110 12 H 12 1.443 1.100 -3.138733 0.076069 0.159870 13 H 13 1.443 1.100 -1.718716 -0.067716 2.291133 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01230 SCF Done: E(RwB97XD) = -410.429883047 A.U. after 22 cycles Convg = 0.7562D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.27364197D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.77D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D+01 8.31D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.39D-01 1.53D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.74D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.10D-04 2.76D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.37D-06 2.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 2.91D-08 2.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.22D-10 1.78D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.57D-12 1.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.22D-14 1.73D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 313 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048131 -0.000109074 0.000135574 2 74 -0.000164943 0.000120533 -0.000316004 3 6 -0.000008363 0.000102791 0.000006934 4 6 0.000033429 0.000012898 0.000262127 5 1 -0.000038453 -0.000030615 0.000083081 6 8 0.002846175 -0.002499349 -0.005256061 7 1 -0.002752524 0.002458641 0.005574489 8 8 0.000070951 0.000191318 -0.000426630 9 1 -0.000080077 -0.000069516 0.000291012 10 8 0.000068241 0.000112548 -0.000311079 11 1 -0.000081894 -0.000279644 -0.000121560 12 1 0.000058140 -0.000008767 0.000088167 13 1 0.000097449 -0.000001764 -0.000010050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574489 RMS 0.001497761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -1.30D-04 DEPred=-1.61D-04 R= 8.07D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 7.0192D-01 6.9346D-01 Trust test= 8.07D-01 RLast= 2.31D-01 DXMaxT set to 6.93D-01 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00097 0.00338 0.00483 0.00791 0.00999 Eigenvalues --- 0.01240 0.01753 0.01847 0.02179 0.02983 Eigenvalues --- 0.03072 0.03310 0.04371 0.05696 0.06240 Eigenvalues --- 0.09163 0.10131 0.14080 0.14960 0.15540 Eigenvalues --- 0.19247 0.20499 0.29068 0.35546 0.40402 Eigenvalues --- 0.43579 0.61222 0.99227 1.00232 1.05672 Eigenvalues --- 1.08151 1.17876 1.25263 RFO step: Lambda=-1.67672979D-04 EMin= 9.73852883D-04 Quintic linear search produced a step of 0.02294. TrRot= -0.008542 0.000064 -0.005745 -0.576675 0.002436 0.576162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85108 -0.00005 -0.00063 -0.01148 -0.02497 -2.87605 Y1 0.08102 -0.00011 0.00063 -0.00452 0.00047 0.08149 Z1 -2.13278 0.00014 -0.00003 -0.00585 -0.00567 -2.13845 X2 0.16303 -0.00016 -0.00050 -0.01101 -0.02006 0.14297 Y2 0.09219 0.00012 0.00013 0.00634 0.00649 0.09869 Z2 -0.02312 -0.00032 -0.00011 -0.00452 -0.01055 -0.03368 X3 -2.31656 -0.00001 -0.00034 -0.00820 -0.01188 -2.32845 Y3 -0.04961 0.00010 0.00004 0.00806 0.00597 -0.04364 Z3 2.55886 0.00001 -0.00004 -0.00424 -0.00534 2.55352 X4 -3.89804 0.00003 -0.00049 -0.01006 -0.01847 -3.91652 Y4 -0.02724 0.00001 0.00027 -0.00228 -0.00035 -0.02759 Z4 0.31397 0.00026 -0.00010 -0.00851 -0.00640 0.30757 X5 -3.94866 -0.00004 -0.00041 -0.00344 -0.02025 -3.96891 Y5 0.11368 -0.00003 0.00041 -0.02590 -0.01826 0.09543 Z5 -3.86526 0.00008 -0.00016 -0.01104 -0.00874 -3.87400 X6 0.95696 0.00285 -0.00088 -0.00462 -0.01623 0.94074 Y6 -3.51713 -0.00250 0.00000 0.00524 0.00506 -3.51207 Z6 -0.19924 -0.00526 0.00026 0.01707 0.00498 -0.19426 X7 1.82323 -0.00275 0.00350 0.10098 0.09057 1.91380 Y7 -4.16016 0.00246 0.00081 0.02412 0.02612 -4.13404 Z7 -1.67494 0.00557 0.00196 0.08691 0.07371 -1.60123 X8 0.62201 0.00007 0.00015 -0.00634 -0.01298 0.60903 Y8 3.82436 0.00019 -0.00004 0.00346 0.00331 3.82767 Z8 -0.14879 -0.00043 0.00033 0.04451 0.04292 -0.10587 X9 0.84448 -0.00008 0.00021 0.09353 0.08407 0.92855 Y9 4.58968 -0.00007 0.00051 0.02182 0.02418 4.61386 Z9 -1.78004 0.00029 0.00078 0.06670 0.06594 -1.71411 X10 3.88354 0.00007 -0.00039 -0.01080 -0.01965 3.86389 Y10 0.26611 0.00011 -0.00089 -0.01492 -0.01770 0.24841 Z10 0.05417 -0.00031 -0.00147 -0.06852 -0.08331 -0.02915 X11 4.45948 -0.00008 0.00064 0.00856 0.00166 4.46114 Y11 1.99057 -0.00028 -0.00119 -0.02236 -0.02577 1.96480 Z11 0.04849 -0.00012 -0.00141 -0.04818 -0.06185 -0.01336 X12 -5.94502 0.00006 -0.00042 -0.00919 -0.01704 -5.96206 Y12 -0.08188 -0.00001 -0.00018 -0.01365 -0.01147 -0.09335 Z12 0.57200 0.00009 0.00009 -0.00536 0.00102 0.57302 X13 -3.06167 0.00010 -0.00044 -0.01484 -0.01477 -3.07644 Y13 -0.13208 0.00000 -0.00050 0.00672 0.00194 -0.13014 Z13 4.46805 -0.00001 -0.00010 -0.00696 -0.00670 4.46135 Item Value Threshold Converged? Maximum Force 0.005574 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.090566 0.001800 NO RMS Displacement 0.033625 0.001200 NO Predicted change in Energy=-1.078895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521938 0.043124 -1.131620 2 74 0 0.075658 0.052224 -0.017821 3 6 0 -1.232160 -0.023093 1.351263 4 6 0 -2.072533 -0.014598 0.162759 5 1 0 -2.100259 0.050499 -2.050031 6 8 0 0.497818 -1.858506 -0.102800 7 1 0 1.012737 -2.187639 -0.847333 8 8 0 0.322287 2.025514 -0.056022 9 1 0 0.491366 2.441548 -0.907066 10 8 0 2.044685 0.131451 -0.015424 11 1 0 2.360731 1.039726 -0.007071 12 1 0 -3.154985 -0.049399 0.303229 13 1 0 -1.627980 -0.068868 2.360844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.947548 0.000000 3 C 2.500613 1.894848 0.000000 4 C 1.407801 2.156802 1.455623 0.000000 5 H 1.085351 2.977330 3.511098 2.213921 0.000000 6 O 2.958730 1.958655 2.911333 3.174464 3.766433 7 H 3.388466 2.565773 3.815579 3.906569 4.018270 8 O 2.913409 1.989009 2.931475 3.153582 3.707490 9 H 3.139468 2.583107 3.760990 3.708201 3.706752 10 O 3.738248 1.970622 3.553791 4.123659 4.618088 11 H 4.163286 2.489345 3.985414 4.560074 5.005267 12 H 2.175820 3.248146 2.190051 1.092083 2.580747 13 H 3.495868 2.928325 1.085368 2.243245 4.437692 6 7 8 9 10 6 O 0.000000 7 H 0.963223 0.000000 8 O 3.888266 4.342067 0.000000 9 H 4.374626 4.658838 0.962262 0.000000 10 O 2.521976 2.671173 2.560425 2.923076 0.000000 11 H 3.446645 3.597084 2.264824 2.503921 0.961727 12 H 4.096425 4.823460 4.065186 4.578810 5.212563 13 H 3.713672 4.664223 3.745826 4.633902 4.378955 11 12 13 11 H 0.000000 12 H 5.630773 0.000000 13 H 4.769257 2.562402 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426996 0.071525 -1.200555 2 74 0 0.103472 -0.015064 0.000741 3 6 0 -1.281470 -0.026383 1.293898 4 6 0 -2.051893 0.036242 0.060461 5 1 0 -1.951439 0.116785 -2.149712 6 8 0 0.423956 -1.945694 -0.078555 7 1 0 0.961060 -2.298163 -0.796249 8 8 0 0.460077 1.941709 -0.005014 9 1 0 0.699413 2.353103 -0.841328 10 8 0 2.070616 -0.045203 0.113818 11 1 0 2.435195 0.844070 0.148371 12 1 0 -3.140806 0.060652 0.139941 13 1 0 -1.735389 -0.056521 2.279328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7823535 2.0663463 1.5398568 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0060752821 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.9994626507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.426996 0.071525 -1.200555 2 W 2 1.534 1.100 0.103472 -0.015064 0.000741 3 C 3 1.925 1.100 -1.281470 -0.026383 1.293898 4 C 4 1.925 1.100 -2.051893 0.036242 0.060461 5 H 5 1.443 1.100 -1.951439 0.116785 -2.149712 6 O 6 1.750 1.100 0.423956 -1.945694 -0.078555 7 H 7 1.443 1.100 0.961060 -2.298163 -0.796249 8 O 8 1.750 1.100 0.460077 1.941709 -0.005014 9 H 9 1.443 1.100 0.699413 2.353103 -0.841328 10 O 10 1.750 1.100 2.070616 -0.045203 0.113818 11 H 11 1.443 1.100 2.435195 0.844070 0.148371 12 H 12 1.443 1.100 -3.140806 0.060652 0.139941 13 H 13 1.443 1.100 -1.735389 -0.056521 2.279328 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01229 SCF Done: E(RwB97XD) = -410.429968769 A.U. after 22 cycles Convg = 0.5857D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.25530556D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.74D+01 4.19D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D+01 8.49D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.49D-01 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.79D-02 1.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.15D-04 2.87D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.44D-06 2.60D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 2.92D-08 2.29D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.21D-10 1.86D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.58D-12 1.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.27D-14 1.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238391 -0.000021158 0.000129128 2 74 -0.000053249 0.000182719 0.000102747 3 6 0.000069712 0.000029440 -0.000100311 4 6 0.000044470 -0.000007748 0.000270300 5 1 -0.000080352 0.000019130 0.000134368 6 8 0.001066075 -0.000898958 -0.002495541 7 1 -0.001007980 0.000958568 0.002188963 8 8 0.000302691 0.000603289 -0.001462647 9 1 -0.000319156 -0.000706039 0.001456287 10 8 0.000072871 -0.000000528 -0.000293261 11 1 -0.000007597 -0.000147141 -0.000142541 12 1 0.000024934 -0.000004537 0.000150205 13 1 0.000125972 -0.000007035 0.000062301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495541 RMS 0.000727265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -8.57D-05 DEPred=-1.08D-04 R= 7.95D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.1663D+00 6.2997D-01 Trust test= 7.95D-01 RLast= 2.10D-01 DXMaxT set to 6.93D-01 ITU= 1 1 0 -1 1 0 1 0 Eigenvalues --- -0.00153 0.00313 0.00346 0.00731 0.00944 Eigenvalues --- 0.01139 0.01669 0.01758 0.02098 0.02822 Eigenvalues --- 0.03019 0.03277 0.03989 0.05666 0.06106 Eigenvalues --- 0.09070 0.09793 0.13932 0.14731 0.15419 Eigenvalues --- 0.19159 0.20416 0.28239 0.35424 0.40026 Eigenvalues --- 0.43268 0.61113 0.99178 1.01305 1.05856 Eigenvalues --- 1.08806 1.17963 1.25008 RFO step: Lambda=-1.55122196D-03 EMin=-1.53443431D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 9.58D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.75D-04. Quintic linear search produced a step of 0.27034. TrRot= 0.013384 -0.000709 0.012923 -0.555177 -0.007513 0.555889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87605 -0.00024 -0.00675 -0.01009 0.01003 -2.86602 Y1 0.08149 -0.00002 0.00013 0.02551 0.01446 0.09595 Z1 -2.13845 0.00013 -0.00153 0.02616 0.01872 -2.11973 X2 0.14297 -0.00005 -0.00542 0.01725 0.02533 0.16830 Y2 0.09869 0.00018 0.00176 -0.01191 -0.01087 0.08782 Z2 -0.03368 0.00010 -0.00285 0.00700 0.01771 -0.01597 X3 -2.32845 0.00007 -0.00321 0.03710 0.03099 -2.29746 Y3 -0.04364 0.00003 0.00161 -0.03370 -0.02430 -0.06794 Z3 2.55352 -0.00010 -0.00144 0.01479 0.01186 2.56537 X4 -3.91652 0.00004 -0.00499 0.01464 0.02097 -3.89555 Y4 -0.02759 -0.00001 -0.00009 0.00391 0.00162 -0.02597 Z4 0.30757 0.00027 -0.00173 0.03345 0.01979 0.32736 X5 -3.96891 -0.00008 -0.00547 -0.04611 -0.01382 -3.98273 Y5 0.09543 0.00002 -0.00494 0.10028 0.07657 0.17200 Z5 -3.87400 0.00013 -0.00236 0.04907 0.03332 -3.84067 X6 0.94074 0.00107 -0.00439 -0.00204 0.01125 0.95199 Y6 -3.51207 -0.00090 0.00137 -0.00892 -0.00871 -3.52078 Z6 -0.19426 -0.00250 0.00135 -0.09841 -0.06422 -0.25848 X7 1.91380 -0.00101 0.02448 -0.16016 -0.10799 1.80581 Y7 -4.13404 0.00096 0.00706 0.00038 0.00095 -4.13309 Z7 -1.60123 0.00219 0.01993 -0.21292 -0.15231 -1.75353 X8 0.60903 0.00030 -0.00351 0.00985 0.01889 0.62793 Y8 3.82767 0.00060 0.00090 -0.01217 -0.01272 3.81495 Z8 -0.10587 -0.00146 0.01160 -0.19449 -0.18116 -0.28703 X9 0.92855 -0.00032 0.02273 -0.15732 -0.11195 0.81660 Y9 4.61386 -0.00071 0.00654 -0.07298 -0.07434 4.53951 Z9 -1.71411 0.00146 0.01783 -0.25489 -0.23705 -1.95115 X10 3.86389 0.00007 -0.00531 0.03407 0.04044 3.90433 Y10 0.24841 0.00000 -0.00478 0.02942 0.02763 0.27604 Z10 -0.02915 -0.00029 -0.02252 0.27581 0.28996 0.26081 X11 4.46114 -0.00001 0.00045 -0.01155 -0.00013 4.46101 Y11 1.96480 -0.00015 -0.00697 0.04695 0.04304 2.00784 Z11 -0.01336 -0.00014 -0.01672 0.17285 0.18950 0.17614 X12 -5.96206 0.00002 -0.00461 0.01694 0.02186 -5.94020 Y12 -0.09335 0.00000 -0.00310 0.02569 0.02007 -0.07328 Z12 0.57302 0.00015 0.00028 0.05873 0.03422 0.60724 X13 -3.07644 0.00013 -0.00399 0.07318 0.05413 -3.02231 Y13 -0.13014 -0.00001 0.00052 -0.06882 -0.05341 -0.18356 Z13 4.46135 0.00006 -0.00181 0.02707 0.01965 4.48100 Item Value Threshold Converged? Maximum Force 0.002496 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.289959 0.001800 NO RMS Displacement 0.086329 0.001200 NO Predicted change in Energy=-2.482241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516631 0.050775 -1.121711 2 74 0 0.089063 0.046474 -0.008451 3 6 0 -1.215763 -0.035950 1.357536 4 6 0 -2.061438 -0.013740 0.173233 5 1 0 -2.107571 0.091016 -2.032397 6 8 0 0.503774 -1.863115 -0.136783 7 1 0 0.955593 -2.187135 -0.927931 8 8 0 0.332285 2.018785 -0.151888 9 1 0 0.432126 2.402207 -1.032506 10 8 0 2.066082 0.146072 0.138016 11 1 0 2.360664 1.062504 0.093210 12 1 0 -3.143418 -0.038776 0.321339 13 1 0 -1.599337 -0.097134 2.371242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.953873 0.000000 3 C 2.498942 1.890843 0.000000 4 C 1.406363 2.159002 1.455416 0.000000 5 H 1.086360 2.987230 3.507576 2.208598 0.000000 6 O 2.952134 1.958312 2.920331 3.177516 3.772413 7 H 3.340311 2.566189 3.816509 3.877974 3.974014 8 O 2.869166 1.992422 2.982743 3.157019 3.633937 9 H 3.055298 2.591498 3.791102 3.675387 3.576513 10 O 3.798925 1.984938 3.505835 4.130763 4.704583 11 H 4.187249 2.490548 3.949172 4.551889 5.042531 12 H 2.176430 3.250379 2.188508 1.092357 2.574858 13 H 3.497062 2.921345 1.085574 2.247607 4.436861 6 7 8 9 10 6 O 0.000000 7 H 0.966976 0.000000 8 O 3.885716 4.322097 0.000000 9 H 4.358948 4.620283 0.965644 0.000000 10 O 2.559914 2.795226 2.568492 3.021602 0.000000 11 H 3.472778 3.684713 2.255853 2.604093 0.963656 12 H 4.103669 4.793538 4.066695 4.536056 5.216002 13 H 3.719134 4.666938 3.817652 4.686048 4.299041 11 12 13 11 H 0.000000 12 H 5.617810 0.000000 13 H 4.713365 2.567040 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464041 0.126405 -1.156504 2 74 0 0.105095 -0.017971 -0.001259 3 6 0 -1.241891 -0.071724 1.324647 4 6 0 -2.049546 0.046693 0.119697 5 1 0 -2.024486 0.236935 -2.080550 6 8 0 0.407906 -1.943174 -0.193305 7 1 0 0.862485 -2.264249 -0.984071 8 8 0 0.470496 1.939764 -0.060417 9 1 0 0.619022 2.349201 -0.922258 10 8 0 2.079369 -0.045077 0.202418 11 1 0 2.429673 0.852653 0.201657 12 1 0 -3.134958 0.082341 0.237391 13 1 0 -1.658061 -0.147401 2.324420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7649509 2.0535772 1.5395652 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.3008589149 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.2942392173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.464041 0.126405 -1.156504 2 W 2 1.534 1.100 0.105095 -0.017971 -0.001259 3 C 3 1.925 1.100 -1.241891 -0.071724 1.324647 4 C 4 1.925 1.100 -2.049546 0.046693 0.119697 5 H 5 1.443 1.100 -2.024486 0.236935 -2.080550 6 O 6 1.750 1.100 0.407906 -1.943174 -0.193305 7 H 7 1.443 1.100 0.862485 -2.264249 -0.984071 8 O 8 1.750 1.100 0.470496 1.939764 -0.060417 9 H 9 1.443 1.100 0.619022 2.349201 -0.922258 10 O 10 1.750 1.100 2.079369 -0.045077 0.202418 11 H 11 1.443 1.100 2.429673 0.852653 0.201657 12 H 12 1.443 1.100 -3.134958 0.082341 0.237391 13 H 13 1.443 1.100 -1.658061 -0.147401 2.324420 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9099. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01235 SCF Done: E(RwB97XD) = -410.429125057 A.U. after 25 cycles Convg = 0.9776D-08 -V/T = 2.1314 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.28708847D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9099. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.83D+01 3.95D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D+01 7.99D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.75D-01 1.56D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.87D-02 1.94D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.39D-04 2.66D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.73D-06 2.62D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.36D-08 2.32D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.60D-10 1.75D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.80D-12 1.60D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.39D-14 1.46D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 121.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9099. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750159 -0.000461509 -0.000781003 2 74 0.002795681 0.000121059 -0.002832513 3 6 0.000393039 0.000645762 0.000554492 4 6 0.000174961 -0.000096276 -0.000277707 5 1 0.000478338 -0.000201473 0.000468727 6 8 0.002574706 -0.000579762 -0.002019845 7 1 -0.002726563 0.002078059 0.005150724 8 8 0.001511992 0.001002373 -0.002118585 9 1 -0.001128674 -0.002928110 0.004970184 10 8 -0.004741301 0.001605822 -0.003133688 11 1 -0.000157317 -0.001510873 0.000360633 12 1 0.000098085 -0.000001641 -0.000083892 13 1 -0.000023107 0.000326570 -0.000257526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150724 RMS 0.001947305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. TrRot= -0.000008 -0.000072 -0.000078 1.445126 -0.000559 -1.445119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86602 0.00075 0.00000 0.00728 0.00742 -2.85859 Y1 0.09595 -0.00046 0.00000 -0.00448 -0.00339 0.09256 Z1 -2.11973 -0.00078 0.00000 -0.00758 -0.00781 -2.12754 X2 0.16830 0.00280 0.00000 0.02714 0.02713 0.19544 Y2 0.08782 0.00012 0.00000 0.00118 0.00113 0.08895 Z2 -0.01597 -0.00283 0.00000 -0.02750 -0.02751 -0.04348 X3 -2.29746 0.00039 0.00000 0.00382 0.00363 -2.29383 Y3 -0.06794 0.00065 0.00000 0.00627 0.00475 -0.06318 Z3 2.56537 0.00055 0.00000 0.00538 0.00511 2.57048 X4 -3.89555 0.00017 0.00000 0.00170 0.00167 -3.89389 Y4 -0.02597 -0.00010 0.00000 -0.00093 -0.00122 -0.02718 Z4 0.32736 -0.00028 0.00000 -0.00270 -0.00306 0.32430 X5 -3.98273 0.00048 0.00000 0.00464 0.00490 -3.97783 Y5 0.17200 -0.00020 0.00000 -0.00196 0.00007 0.17207 Z5 -3.84067 0.00047 0.00000 0.00455 0.00429 -3.83638 X6 0.95199 0.00257 0.00000 0.02499 0.02503 0.97703 Y6 -3.52078 -0.00058 0.00000 -0.00563 -0.00554 -3.52632 Z6 -0.25848 -0.00202 0.00000 -0.01961 -0.02157 -0.28006 X7 1.80581 -0.00273 0.00000 -0.02647 -0.02633 1.77948 Y7 -4.13309 0.00208 0.00000 0.02017 0.02106 -4.11203 Z7 -1.75353 0.00515 0.00000 0.05000 0.04777 -1.70577 X8 0.62793 0.00151 0.00000 0.01468 0.01466 0.64259 Y8 3.81495 0.00100 0.00000 0.00973 0.00983 3.82478 Z8 -0.28703 -0.00212 0.00000 -0.02057 -0.01848 -0.30550 X9 0.81660 -0.00113 0.00000 -0.01096 -0.01086 0.80573 Y9 4.53951 -0.00293 0.00000 -0.02842 -0.02744 4.51208 Z9 -1.95115 0.00497 0.00000 0.04825 0.05073 -1.90042 X10 3.90433 -0.00474 0.00000 -0.04603 -0.04605 3.85828 Y10 0.27604 0.00161 0.00000 0.01559 0.01542 0.29145 Z10 0.26081 -0.00313 0.00000 -0.03042 -0.03007 0.23075 X11 4.46101 -0.00016 0.00000 -0.00153 -0.00156 4.45945 Y11 2.00784 -0.00151 0.00000 -0.01467 -0.01481 1.99304 Z11 0.17614 0.00036 0.00000 0.00350 0.00484 0.18098 X12 -5.94020 0.00010 0.00000 0.00095 0.00090 -5.93930 Y12 -0.07328 0.00000 0.00000 -0.00002 -0.00047 -0.07374 Z12 0.60724 -0.00008 0.00000 -0.00081 -0.00135 0.60589 X13 -3.02231 -0.00002 0.00000 -0.00022 -0.00054 -3.02285 Y13 -0.18356 0.00033 0.00000 0.00317 0.00059 -0.18297 Z13 4.48100 -0.00026 0.00000 -0.00250 -0.00289 4.47811 Item Value Threshold Converged? Maximum Force 0.005151 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.050729 0.001800 NO RMS Displacement 0.018877 0.001200 NO Predicted change in Energy=-4.165461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512703 0.048979 -1.125843 2 74 0 0.103421 0.047071 -0.023009 3 6 0 -1.213844 -0.033435 1.360240 4 6 0 -2.060556 -0.014384 0.171613 5 1 0 -2.104976 0.091054 -2.030127 6 8 0 0.517020 -1.866046 -0.148199 7 1 0 0.941662 -2.175991 -0.902654 8 8 0 0.340043 2.023989 -0.161666 9 1 0 0.426376 2.387689 -1.005662 10 8 0 2.041713 0.154231 0.122106 11 1 0 2.359837 1.054670 0.095772 12 1 0 -3.142941 -0.039024 0.320625 13 1 0 -1.599626 -0.096821 2.369713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.956555 0.000000 3 C 2.505339 1.911817 0.000000 4 C 1.409805 2.173580 1.459493 0.000000 5 H 1.081798 2.984540 3.507736 2.204711 0.000000 6 O 2.956837 1.961314 2.937642 3.189800 3.774487 7 H 3.320273 2.533461 3.789122 3.852260 3.961400 8 O 2.874539 1.995851 2.993953 3.166846 3.633938 9 H 3.040401 2.558984 3.761602 3.652500 3.568166 10 O 3.768598 1.946668 3.488100 4.106031 4.672379 11 H 4.183339 2.474021 3.943862 4.548461 5.038111 12 H 2.181213 3.265633 2.191403 1.092872 2.572999 13 H 3.499675 2.940440 1.082534 2.247420 4.432750 6 7 8 9 10 6 O 0.000000 7 H 0.919559 0.000000 8 O 3.894081 4.307068 0.000000 9 H 4.340244 4.593833 0.923071 0.000000 10 O 2.545441 2.773117 2.544052 2.978171 0.000000 11 H 3.462092 3.666776 2.255088 2.593910 0.955346 12 H 4.117416 4.769383 4.076739 4.515307 5.192051 13 H 3.735000 4.635674 3.829886 4.655172 4.286503 11 12 13 11 H 0.000000 12 H 5.614917 0.000000 13 H 4.708937 2.565916 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462376 0.124331 -1.158441 2 74 0 0.110828 -0.018833 -0.004040 3 6 0 -1.256573 -0.063645 1.331345 4 6 0 -2.058259 0.050685 0.117117 5 1 0 -2.018806 0.235519 -2.079478 6 8 0 0.408442 -1.948840 -0.186386 7 1 0 0.839114 -2.258637 -0.937477 8 8 0 0.474997 1.942671 -0.061536 9 1 0 0.613378 2.329382 -0.888195 10 8 0 2.045749 -0.040272 0.208416 11 1 0 2.420138 0.838485 0.225901 12 1 0 -3.144631 0.089735 0.229546 13 1 0 -1.680707 -0.137569 2.324585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7575715 2.0618137 1.5429835 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0516968066 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0450762638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.462376 0.124331 -1.158441 2 W 2 1.534 1.100 0.110828 -0.018833 -0.004040 3 C 3 1.925 1.100 -1.256573 -0.063645 1.331345 4 C 4 1.925 1.100 -2.058259 0.050685 0.117117 5 H 5 1.443 1.100 -2.018806 0.235519 -2.079478 6 O 6 1.750 1.100 0.408442 -1.948840 -0.186386 7 H 7 1.443 1.100 0.839114 -2.258637 -0.937477 8 O 8 1.750 1.100 0.474997 1.942671 -0.061536 9 H 9 1.443 1.100 0.613378 2.329382 -0.888195 10 O 10 1.750 1.100 2.045749 -0.040272 0.208416 11 H 11 1.443 1.100 2.420138 0.838485 0.225901 12 H 12 1.443 1.100 -3.144631 0.089735 0.229546 13 H 13 1.443 1.100 -1.680707 -0.137569 2.324585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01221 SCF Done: E(RwB97XD) = -410.425376417 A.U. after 23 cycles Convg = 0.6231D-08 -V/T = 2.1309 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.25639505D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.91D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.10D+01 8.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.90D-01 1.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.88D-02 1.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.40D-04 2.68D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.70D-06 2.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.37D-08 2.02D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.56D-10 1.73D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-12 1.55D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.37D-14 1.33D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 313 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002494888 -0.000201670 0.001900108 2 74 -0.019635431 -0.000547028 0.008765401 3 6 0.005946873 0.000595581 -0.013700257 4 6 0.005216535 0.000083560 0.002668514 5 1 -0.001471615 -0.000123834 -0.002339642 6 8 -0.023280803 0.019505483 0.042926742 7 1 0.023158204 -0.017975098 -0.040832428 8 8 -0.003660861 -0.019453822 0.042198184 9 1 0.003315994 0.017777997 -0.040576738 10 8 0.005823471 -0.006787091 -0.001918975 11 1 0.002200797 0.006739386 -0.000435068 12 1 0.000310299 0.000027699 -0.000581449 13 1 -0.000418348 0.000358837 0.001925608 ------------------------------------------------------------------- Cartesian Forces: Max 0.042926742 RMS 0.016262629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.97350. TrRot= -0.000005 -0.000009 0.000012 -0.000006 -0.000017 -0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85859 0.00249 -0.01699 0.00000 -0.01696 -2.87555 Y1 0.09256 -0.00020 -0.01077 0.00000 -0.01074 0.08181 Z1 -2.12754 0.00190 -0.01063 0.00000 -0.01066 -2.13820 X2 0.19544 -0.01964 -0.05107 0.00000 -0.05108 0.14436 Y2 0.08895 -0.00055 0.00948 0.00000 0.00947 0.09842 Z2 -0.04348 0.00877 0.00954 0.00000 0.00956 -0.03392 X3 -2.29383 0.00595 -0.03370 0.00000 -0.03374 -2.32758 Y3 -0.06318 0.00060 0.01902 0.00000 0.01904 -0.04414 Z3 2.57048 -0.01370 -0.01652 0.00000 -0.01654 2.55394 X4 -3.89389 0.00522 -0.02203 0.00000 -0.02204 -3.91593 Y4 -0.02718 0.00008 -0.00039 0.00000 -0.00035 -0.02754 Z4 0.32430 0.00267 -0.01629 0.00000 -0.01634 0.30796 X5 -3.97783 -0.00147 0.00868 0.00000 0.00874 -3.96909 Y5 0.17207 -0.00012 -0.07461 0.00000 -0.07457 0.09750 Z5 -3.83638 -0.00234 -0.03661 0.00000 -0.03667 -3.87306 X6 0.97703 -0.02328 -0.03532 0.00000 -0.03537 0.94166 Y6 -3.52632 0.01951 0.01387 0.00000 0.01385 -3.51247 Z6 -0.28006 0.04293 0.08352 0.00000 0.08355 -0.19651 X7 1.77948 0.02316 0.13075 0.00000 0.13072 1.91021 Y7 -4.11203 -0.01798 -0.02143 0.00000 -0.02146 -4.13349 Z7 -1.70577 -0.04083 0.10177 0.00000 0.10182 -1.60395 X8 0.64259 -0.00366 -0.03267 0.00000 -0.03262 0.60997 Y8 3.82478 -0.01945 0.00281 0.00000 0.00279 3.82757 Z8 -0.30550 0.04220 0.19435 0.00000 0.19437 -0.11113 X9 0.80573 0.00332 0.11956 0.00000 0.11964 0.92537 Y9 4.51208 0.01778 0.09908 0.00000 0.09906 4.61114 Z9 -1.90042 -0.04058 0.18138 0.00000 0.18141 -1.71902 X10 3.85828 0.00582 0.00547 0.00000 0.00547 3.86374 Y10 0.29145 -0.00679 -0.04191 0.00000 -0.04196 0.24949 Z10 0.23075 -0.00192 -0.25301 0.00000 -0.25293 -0.02218 X11 4.45945 0.00220 0.00164 0.00000 0.00166 4.46111 Y11 1.99304 0.00674 -0.02749 0.00000 -0.02756 1.96548 Z11 0.18098 -0.00044 -0.18919 0.00000 -0.18910 -0.00812 X12 -5.93930 0.00031 -0.02216 0.00000 -0.02217 -5.96147 Y12 -0.07374 0.00003 -0.01909 0.00000 -0.01902 -0.09277 Z12 0.60589 -0.00058 -0.03200 0.00000 -0.03209 0.57380 X13 -3.02285 -0.00042 -0.05216 0.00000 -0.05224 -3.07510 Y13 -0.18297 0.00036 0.05142 0.00000 0.05145 -0.13151 Z13 4.47811 0.00193 -0.01632 0.00000 -0.01636 4.46175 Item Value Threshold Converged? Maximum Force 0.042927 0.000450 NO RMS Force 0.016263 0.000300 NO Maximum Displacement 0.252927 0.001800 NO RMS Displacement 0.080838 0.001200 NO Predicted change in Energy=-4.007376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521676 0.043293 -1.131487 2 74 0 0.076392 0.052082 -0.017951 3 6 0 -1.231701 -0.023357 1.351486 4 6 0 -2.072221 -0.014571 0.162965 5 1 0 -2.100351 0.051595 -2.049533 6 8 0 0.498302 -1.858717 -0.103988 7 1 0 1.010838 -2.187347 -0.848775 8 8 0 0.322781 2.025465 -0.058810 9 1 0 0.489687 2.440110 -0.909664 10 8 0 2.044605 0.132024 -0.011737 11 1 0 2.360718 1.040088 -0.004298 12 1 0 -3.154674 -0.049089 0.303642 13 1 0 -1.627272 -0.069593 2.361057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.947784 0.000000 3 C 2.500736 1.895298 0.000000 4 C 1.407853 2.157246 1.455725 0.000000 5 H 1.085238 2.977505 3.510997 2.213665 0.000000 6 O 2.958667 1.958715 2.912021 3.174859 3.766622 7 H 3.386637 2.564859 3.814837 3.905102 4.016738 8 O 2.912329 1.989125 2.933090 3.153881 3.705497 9 H 3.136801 2.582372 3.760936 3.706665 3.703053 10 O 3.738994 1.969846 3.552000 4.123138 4.619496 11 H 4.163789 2.488873 3.984286 4.559740 5.006120 12 H 2.175962 3.248606 2.190083 1.092102 2.580536 13 H 3.495963 2.928644 1.085288 2.243350 4.437544 6 7 8 9 10 6 O 0.000000 7 H 0.961976 0.000000 8 O 3.888408 4.341112 0.000000 9 H 4.373683 4.657109 0.961115 0.000000 10 O 2.522422 2.673723 2.559689 2.924261 0.000000 11 H 3.446970 3.598841 2.264316 2.506094 0.961542 12 H 4.096969 4.822002 4.065444 4.577072 5.211984 13 H 3.714227 4.663425 3.748031 4.634409 4.376470 11 12 13 11 H 0.000000 12 H 5.630336 0.000000 13 H 4.767637 2.562486 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427950 0.072980 -1.199477 2 74 0 0.103669 -0.015168 0.000621 3 6 0 -1.280822 -0.027315 1.294912 4 6 0 -2.052081 0.036706 0.061950 5 1 0 -1.953259 0.120014 -2.147939 6 8 0 0.423533 -1.945847 -0.081414 7 1 0 0.957814 -2.297235 -0.800071 8 8 0 0.460570 1.941663 -0.006507 9 1 0 0.697247 2.352385 -0.842590 10 8 0 2.069889 -0.045048 0.116301 11 1 0 2.434768 0.843918 0.150413 12 1 0 -3.140940 0.061551 0.142293 13 1 0 -1.733951 -0.058595 2.280582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7818817 2.0663408 1.5399624 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0147948166 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0081819931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.427950 0.072980 -1.199477 2 W 2 1.534 1.100 0.103669 -0.015168 0.000621 3 C 3 1.925 1.100 -1.280822 -0.027315 1.294912 4 C 4 1.925 1.100 -2.052081 0.036706 0.061950 5 H 5 1.443 1.100 -1.953259 0.120014 -2.147939 6 O 6 1.750 1.100 0.423533 -1.945847 -0.081414 7 H 7 1.443 1.100 0.957814 -2.297235 -0.800071 8 O 8 1.750 1.100 0.460570 1.941663 -0.006507 9 H 9 1.443 1.100 0.697247 2.352385 -0.842590 10 O 10 1.750 1.100 2.069889 -0.045048 0.116301 11 H 11 1.443 1.100 2.434768 0.843918 0.150413 12 H 12 1.443 1.100 -3.140940 0.061551 0.142293 13 H 13 1.443 1.100 -1.733951 -0.058595 2.280582 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01229 SCF Done: E(RwB97XD) = -410.429975623 A.U. after 26 cycles Convg = 0.8679D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.25615242D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.19D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D+01 8.49D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.48D-01 1.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.79D-02 1.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.14D-04 2.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.43D-06 2.59D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 2.91D-08 2.28D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.21D-10 1.84D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.57D-12 1.52D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.26D-14 1.90D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172967 -0.000027217 0.000197201 2 74 -0.000627847 0.000155624 0.000408362 3 6 0.000220524 0.000038280 -0.000469177 4 6 0.000180449 -0.000003218 0.000335788 5 1 -0.000122499 0.000011122 0.000057908 6 8 0.000373548 -0.000421277 -0.001460020 7 1 -0.000321760 0.000487869 0.001192033 8 8 0.000090737 0.000086070 -0.000444490 9 1 -0.000129427 -0.000188390 0.000417017 10 8 0.000325628 -0.000183748 -0.000336865 11 1 0.000042388 0.000046124 -0.000141884 12 1 0.000031891 -0.000003198 0.000130509 13 1 0.000109334 0.000001960 0.000113618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460020 RMS 0.000394173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- -0.00140 0.00264 0.00305 0.00732 0.00919 Eigenvalues --- 0.01120 0.01658 0.01755 0.02091 0.02787 Eigenvalues --- 0.03002 0.03268 0.03983 0.05634 0.06092 Eigenvalues --- 0.09066 0.09809 0.13946 0.14725 0.15413 Eigenvalues --- 0.19163 0.20426 0.28309 0.35447 0.40057 Eigenvalues --- 0.43310 0.61172 0.99170 1.02136 1.06156 Eigenvalues --- 1.09569 1.17968 1.25052 RFO step: Lambda=-1.43125246D-03 EMin=-1.40098820D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.62D-04. Quintic linear search produced a step of -0.04404. TrRot= -0.016135 0.000813 -0.014012 -0.565852 0.007642 0.565091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87555 -0.00017 -0.00002 0.00144 -0.02857 -2.90412 Y1 0.08181 -0.00003 -0.00001 -0.02543 -0.01362 0.06819 Z1 -2.13820 0.00020 -0.00001 -0.02444 -0.01962 -2.15782 X2 0.14436 -0.00063 -0.00006 -0.02004 -0.03643 0.10793 Y2 0.09842 0.00016 0.00001 0.01279 0.01369 0.11211 Z2 -0.03392 0.00041 0.00001 -0.00804 -0.02239 -0.05631 X3 -2.32758 0.00022 -0.00004 -0.03414 -0.03389 -2.36147 Y3 -0.04414 0.00004 0.00002 0.03396 0.02616 -0.01798 Z3 2.55394 -0.00047 -0.00002 -0.01386 -0.01277 2.54117 X4 -3.91593 0.00018 -0.00003 -0.01742 -0.03174 -3.94767 Y4 -0.02754 0.00000 0.00000 -0.00435 -0.00173 -0.02926 Z4 0.30796 0.00034 -0.00002 -0.03204 -0.02082 0.28714 X5 -3.96909 -0.00012 0.00001 0.03596 -0.00537 -3.97446 Y5 0.09750 0.00001 -0.00009 -0.10070 -0.08098 0.01653 Z5 -3.87306 0.00006 -0.00004 -0.04642 -0.03499 -3.90805 X6 0.94166 0.00037 -0.00004 -0.00174 -0.02135 0.92031 Y6 -3.51247 -0.00042 0.00002 0.01056 0.01117 -3.50130 Z6 -0.19651 -0.00146 0.00010 0.08685 0.05254 -0.14397 X7 1.91021 -0.00032 0.00016 0.18802 0.15987 2.07008 Y7 -4.13349 0.00049 -0.00002 0.01062 0.01556 -4.11793 Z7 -1.60395 0.00119 0.00012 0.21853 0.17426 -1.42969 X8 0.60997 0.00009 -0.00004 -0.01364 -0.02639 0.58358 Y8 3.82757 0.00009 0.00000 0.01123 0.01127 3.83885 Z8 -0.11113 -0.00044 0.00023 0.18399 0.18207 0.07094 X9 0.92537 -0.00013 0.00014 0.18611 0.16424 1.08961 Y9 4.61114 -0.00019 0.00012 0.06918 0.07527 4.68641 Z9 -1.71902 0.00042 0.00022 0.24899 0.24721 -1.47180 X10 3.86374 0.00033 0.00001 -0.03417 -0.05206 3.81168 Y10 0.24949 -0.00018 -0.00005 -0.03101 -0.03194 0.21755 Z10 -0.02218 -0.00034 -0.00031 -0.26404 -0.30217 -0.32435 X11 4.46111 0.00004 0.00000 0.01451 -0.00133 4.45978 Y11 1.96548 0.00005 -0.00003 -0.04964 -0.05152 1.91396 Z11 -0.00812 -0.00014 -0.00023 -0.16252 -0.19781 -0.20593 X12 -5.96147 0.00003 -0.00003 -0.01872 -0.03147 -5.99294 Y12 -0.09277 0.00000 -0.00003 -0.02776 -0.02464 -0.11741 Z12 0.57380 0.00013 -0.00003 -0.05006 -0.02602 0.54778 X13 -3.07510 0.00011 -0.00006 -0.06795 -0.05551 -3.13061 Y13 -0.13151 0.00000 0.00006 0.06627 0.05131 -0.08020 Z13 4.46175 0.00011 -0.00002 -0.02536 -0.01950 4.44225 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.302173 0.001800 NO RMS Displacement 0.094337 0.001200 NO Predicted change in Energy=-5.826413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536793 0.036085 -1.141870 2 74 0 0.057116 0.059327 -0.029796 3 6 0 -1.249634 -0.009516 1.344730 4 6 0 -2.089017 -0.015484 0.151945 5 1 0 -2.103194 0.008745 -2.068050 6 8 0 0.487005 -1.852807 -0.076185 7 1 0 1.095437 -2.179116 -0.756560 8 8 0 0.308816 2.031430 0.037539 9 1 0 0.576598 2.479939 -0.778844 10 8 0 2.017056 0.115122 -0.171641 11 1 0 2.360011 1.012823 -0.108973 12 1 0 -3.171328 -0.062129 0.289873 13 1 0 -1.656645 -0.042439 2.350739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.943655 0.000000 3 C 2.503541 1.897803 0.000000 4 C 1.407682 2.155114 1.458538 0.000000 5 H 1.085987 2.970518 3.517949 2.220173 0.000000 6 O 2.966371 1.960412 2.903900 3.172332 3.760590 7 H 3.461822 2.572338 3.823865 3.955683 4.091208 8 O 2.962884 1.989240 2.881489 3.154767 3.787156 9 H 3.251251 2.586561 3.747276 3.768158 3.866541 10 O 3.684757 1.965858 3.603634 4.120874 4.536975 11 H 4.148009 2.493742 4.023428 4.573768 4.976581 12 H 2.175141 3.246505 2.192806 1.092061 2.589543 13 H 3.495547 2.935010 1.085724 2.241063 4.441590 6 7 8 9 10 6 O 0.000000 7 H 0.969318 0.000000 8 O 3.889985 4.356382 0.000000 9 H 4.390267 4.687909 0.969200 0.000000 10 O 2.494577 2.540677 2.575670 2.834779 0.000000 11 H 3.423604 3.493851 2.294870 2.404521 0.963023 12 H 4.089490 4.876673 4.069161 4.653087 5.211885 13 H 3.709801 4.668474 3.676257 4.598267 4.459070 11 12 13 11 H 0.000000 12 H 5.648922 0.000000 13 H 4.826727 2.557698 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394083 0.010383 -1.239290 2 74 0 0.101330 -0.011282 0.002107 3 6 0 -1.316755 0.015316 1.263052 4 6 0 -2.053591 0.017437 0.004321 5 1 0 -1.882340 -0.014573 -2.209005 6 8 0 0.441300 -1.941735 0.033488 7 1 0 1.087719 -2.313019 -0.586083 8 8 0 0.440952 1.948224 0.047606 9 1 0 0.796768 2.362878 -0.752898 10 8 0 2.066692 -0.049400 0.024394 11 1 0 2.445961 0.832876 0.096205 12 1 0 -3.144601 0.024202 0.051731 13 1 0 -1.806944 0.026937 2.231750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7880619 2.0691472 1.5383224 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0480787612 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0414843216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.394083 0.010383 -1.239290 2 W 2 1.534 1.100 0.101330 -0.011282 0.002107 3 C 3 1.925 1.100 -1.316755 0.015316 1.263052 4 C 4 1.925 1.100 -2.053591 0.017437 0.004321 5 H 5 1.443 1.100 -1.882340 -0.014573 -2.209005 6 O 6 1.750 1.100 0.441300 -1.941735 0.033488 7 H 7 1.443 1.100 1.087719 -2.313019 -0.586083 8 O 8 1.750 1.100 0.440952 1.948224 0.047606 9 H 9 1.443 1.100 0.796768 2.362878 -0.752898 10 O 10 1.750 1.100 2.066692 -0.049400 0.024394 11 H 11 1.443 1.100 2.445961 0.832876 0.096205 12 H 12 1.443 1.100 -3.144601 0.024202 0.051731 13 H 13 1.443 1.100 -1.806944 0.026937 2.231750 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01236 SCF Done: E(RwB97XD) = -410.430040371 A.U. after 25 cycles Convg = 0.9753D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.25480764D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.72D+01 4.28D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.10D+01 9.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 1.05D+00 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 2.04D-02 1.99D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.91D-04 3.37D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 4.18D-06 2.53D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.63D-08 2.44D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.79D-10 2.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.07D-12 2.17D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.71D-14 2.52D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379308 0.000300551 -0.001640539 2 74 -0.000914447 0.000649330 0.000739625 3 6 -0.000589160 -0.000541507 -0.002034519 4 6 0.000324569 -0.000037849 0.000878183 5 1 0.000003021 0.000358630 0.000782795 6 8 0.005052718 -0.003321968 -0.004456760 7 1 -0.005218675 0.003432270 0.006372110 8 8 0.002834958 0.002012884 -0.005852471 9 1 -0.002092436 -0.003416754 0.006950369 10 8 0.000031446 0.002614468 -0.001484801 11 1 -0.000235226 -0.001846261 -0.000661029 12 1 0.000079675 -0.000022671 0.000396638 13 1 0.000344250 -0.000181125 0.000010400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950369 RMS 0.002636695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- -0.00530 0.00446 0.00539 0.00667 0.00905 Eigenvalues --- 0.01191 0.01560 0.01761 0.02090 0.02754 Eigenvalues --- 0.03161 0.03368 0.03717 0.05652 0.05957 Eigenvalues --- 0.09149 0.09498 0.13192 0.14764 0.15277 Eigenvalues --- 0.19387 0.20316 0.26115 0.34367 0.39614 Eigenvalues --- 0.42097 0.59234 0.96941 0.99143 1.02974 Eigenvalues --- 1.06213 1.17319 1.22574 RFO step: Lambda=-5.85793196D-03 EMin=-5.30055402D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.93D-03. Quintic linear search produced a step of 0.17424. TrRot= 0.000245 0.000144 -0.004626 -0.160276 0.005932 0.161107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.90412 0.00038 -0.00498 0.05766 0.04009 -2.86403 Y1 0.06819 0.00030 -0.00237 -0.00423 -0.00676 0.06143 Z1 -2.15782 -0.00164 -0.00342 -0.03157 -0.02282 -2.18065 X2 0.10793 -0.00091 -0.00635 -0.00659 -0.01307 0.09486 Y2 0.11211 0.00065 0.00239 0.00006 0.00271 0.11483 Z2 -0.05631 0.00074 -0.00390 0.01176 0.00279 -0.05352 X3 -2.36147 -0.00059 -0.00590 -0.06571 -0.05655 -2.41801 Y3 -0.01798 -0.00054 0.00456 -0.00586 -0.00558 -0.02356 Z3 2.54117 -0.00203 -0.00222 -0.01805 -0.01071 2.53046 X4 -3.94767 0.00032 -0.00553 -0.00501 -0.00876 -3.95643 Y4 -0.02926 -0.00004 -0.00030 -0.00182 -0.00551 -0.03478 Z4 0.28714 0.00088 -0.00363 -0.03814 -0.02325 0.26389 X5 -3.97446 0.00000 -0.00094 0.08521 0.06138 -3.91308 Y5 0.01653 0.00036 -0.01411 -0.00500 -0.01845 -0.00193 Z5 -3.90805 0.00078 -0.00610 -0.04847 -0.03635 -3.94440 X6 0.92031 0.00505 -0.00372 0.02985 0.02959 0.94990 Y6 -3.50130 -0.00332 0.00195 -0.00370 -0.00087 -3.50217 Z6 -0.14397 -0.00446 0.00915 0.19074 0.18639 0.04242 X7 2.07008 -0.00522 0.02786 0.00616 0.03050 2.10057 Y7 -4.11793 0.00343 0.00271 -0.02576 -0.01999 -4.13793 Z7 -1.42969 0.00637 0.03036 0.17704 0.18653 -1.24316 X8 0.58358 0.00283 -0.00460 0.02443 0.01867 0.60225 Y8 3.83885 0.00201 0.00196 -0.00612 -0.00380 3.83505 Z8 0.07094 -0.00585 0.03172 0.20083 0.22804 0.29898 X9 1.08961 -0.00209 0.02862 0.04283 0.06069 1.15031 Y9 4.68641 -0.00342 0.01311 0.02793 0.04329 4.72970 Z9 -1.47180 0.00695 0.04308 0.22253 0.25870 -1.21310 X10 3.81168 0.00003 -0.00907 -0.03937 -0.05265 3.75903 Y10 0.21755 0.00261 -0.00557 0.01692 0.01531 0.23286 Z10 -0.32435 -0.00148 -0.05265 -0.34129 -0.42038 -0.74473 X11 4.45978 -0.00024 -0.00023 -0.00569 -0.00988 4.44990 Y11 1.91396 -0.00185 -0.00898 -0.00675 -0.01146 1.90250 Z11 -0.20593 -0.00066 -0.03447 -0.19532 -0.25868 -0.46461 X12 -5.99294 0.00008 -0.00548 -0.01269 -0.01511 -6.00805 Y12 -0.11741 -0.00002 -0.00429 0.00776 -0.00183 -0.11923 Z12 0.54778 0.00040 -0.00453 -0.09530 -0.06938 0.47840 X13 -3.13061 0.00034 -0.00967 -0.10139 -0.08490 -3.21551 Y13 -0.08020 -0.00018 0.00894 0.01072 0.01293 -0.06727 Z13 4.44225 0.00001 -0.00340 -0.03170 -0.02088 4.42137 Item Value Threshold Converged? Maximum Force 0.006950 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.420377 0.001800 NO RMS Displacement 0.109556 0.001200 NO Predicted change in Energy=-2.666795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515580 0.032509 -1.153948 2 74 0 0.050199 0.060763 -0.028322 3 6 0 -1.279557 -0.012466 1.339060 4 6 0 -2.093654 -0.018403 0.139644 5 1 0 -2.070712 -0.001020 -2.087286 6 8 0 0.502664 -1.853268 0.022449 7 1 0 1.111575 -2.189696 -0.657851 8 8 0 0.318697 2.029419 0.158214 9 1 0 0.608716 2.502849 -0.641945 10 8 0 1.989193 0.123226 -0.394095 11 1 0 2.354785 1.006761 -0.245860 12 1 0 -3.179323 -0.063096 0.253158 13 1 0 -1.701574 -0.035595 2.339689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.928600 0.000000 3 C 2.504560 1.908755 0.000000 4 C 1.417795 2.151879 1.449617 0.000000 5 H 1.086469 2.956588 3.516519 2.227115 0.000000 6 O 3.002228 1.967439 2.880682 3.181404 3.808421 7 H 3.476529 2.566592 3.800723 3.952721 4.118318 8 O 3.012307 1.995618 2.849229 3.164388 3.856712 9 H 3.298085 2.579197 3.717091 3.777617 3.941789 10 O 3.587345 1.974181 3.702292 4.120021 4.400586 11 H 4.093106 2.500670 4.093804 4.581286 4.898112 12 H 2.181084 3.244130 2.188803 1.092502 2.590473 13 H 3.499247 2.947112 1.086228 2.234775 4.442472 6 7 8 9 10 6 O 0.000000 7 H 0.973018 0.000000 8 O 3.889413 4.369846 0.000000 9 H 4.407768 4.719439 0.973911 0.000000 10 O 2.507948 2.487848 2.594065 2.762201 0.000000 11 H 3.417909 3.454366 2.314035 2.333222 0.967608 12 H 4.100606 4.874851 4.077227 4.662030 5.212217 13 H 3.678614 4.641034 3.620029 4.546568 4.595710 11 12 13 11 H 0.000000 12 H 5.658618 0.000000 13 H 4.921952 2.556972 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317893 -0.007007 -1.300674 2 74 0 0.098858 -0.010613 0.007876 3 6 0 -1.389228 0.028671 1.202616 4 6 0 -2.050746 0.016717 -0.087205 5 1 0 -1.756448 -0.048829 -2.293817 6 8 0 0.443822 -1.940538 0.172824 7 1 0 1.112994 -2.329823 -0.416609 8 8 0 0.442507 1.948868 0.165457 9 1 0 0.851340 2.378507 -0.607051 10 8 0 2.068582 -0.052313 -0.117974 11 1 0 2.457923 0.818022 0.046939 12 1 0 -3.143020 0.027008 -0.106989 13 1 0 -1.930363 0.062071 2.143864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728271 2.0614035 1.5376853 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.4719752799 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.4653795769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.317893 -0.007007 -1.300674 2 W 2 1.534 1.100 0.098858 -0.010613 0.007876 3 C 3 1.925 1.100 -1.389228 0.028671 1.202616 4 C 4 1.925 1.100 -2.050746 0.016717 -0.087205 5 H 5 1.443 1.100 -1.756448 -0.048829 -2.293817 6 O 6 1.750 1.100 0.443822 -1.940538 0.172824 7 H 7 1.443 1.100 1.112994 -2.329823 -0.416609 8 O 8 1.750 1.100 0.442507 1.948868 0.165457 9 H 9 1.443 1.100 0.851340 2.378507 -0.607051 10 O 10 1.750 1.100 2.068582 -0.052313 -0.117974 11 H 11 1.443 1.100 2.457923 0.818022 0.046939 12 H 12 1.443 1.100 -3.143020 0.027008 -0.106989 13 H 13 1.443 1.100 -1.930363 0.062071 2.143864 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9092. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01244 SCF Done: E(RwB97XD) = -410.431340720 A.U. after 26 cycles Convg = 0.5679D-08 -V/T = 2.1315 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.22101717D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9092. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.13D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D+01 8.81D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.59D-01 1.77D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.83D-02 1.84D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.41D-04 3.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.66D-06 2.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-08 1.77D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.62D-10 1.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D-12 1.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.72D-14 1.43D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9092. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437501 0.000449800 -0.000293079 2 74 -0.001384656 -0.000778033 0.007273654 3 6 -0.001426750 -0.000490362 -0.003642716 4 6 0.000290531 -0.000157465 0.000906510 5 1 0.000372189 0.000426676 0.001004395 6 8 0.005985168 -0.002673294 -0.009356479 7 1 -0.006937109 0.004392998 0.008655485 8 8 0.003891212 0.001030170 -0.013019528 9 1 -0.003139031 -0.004925947 0.010497146 10 8 0.002792439 0.009151959 0.000761339 11 1 -0.001180298 -0.006200142 -0.002553863 12 1 0.000291211 -0.000067846 0.000113111 13 1 0.000007593 -0.000158513 -0.000345975 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019528 RMS 0.004572283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 1 1 0 -1 1 0 1 0 Linear search step of 2.372 exceeds DXMaxT= 0.693 scaled by 0.585 Quintic linear search produced a step of -2.02714. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86403 0.00044 -0.08126 0.00000 -0.08126 -2.94529 Y1 0.06143 0.00045 0.01370 0.00000 0.01370 0.07513 Z1 -2.18065 -0.00029 0.04627 0.00000 0.04627 -2.13438 X2 0.09486 -0.00138 0.02650 0.00000 0.02650 0.12136 Y2 0.11483 -0.00078 -0.00550 0.00000 -0.00550 0.10933 Z2 -0.05352 0.00727 -0.00565 0.00000 -0.00565 -0.05917 X3 -2.41801 -0.00143 0.11463 0.00000 0.11463 -2.30339 Y3 -0.02356 -0.00049 0.01130 0.00000 0.01130 -0.01226 Z3 2.53046 -0.00364 0.02172 0.00000 0.02172 2.55218 X4 -3.95643 0.00029 0.01776 0.00000 0.01776 -3.93867 Y4 -0.03478 -0.00016 0.01118 0.00000 0.01118 -0.02360 Z4 0.26389 0.00091 0.04712 0.00000 0.04712 0.31101 X5 -3.91308 0.00037 -0.12443 0.00000 -0.12443 -4.03751 Y5 -0.00193 0.00043 0.03741 0.00000 0.03741 0.03548 Z5 -3.94440 0.00100 0.07369 0.00000 0.07369 -3.87071 X6 0.94990 0.00599 -0.05998 0.00000 -0.05998 0.88991 Y6 -3.50217 -0.00267 0.00177 0.00000 0.00177 -3.50040 Z6 0.04242 -0.00936 -0.37784 0.00000 -0.37784 -0.33542 X7 2.10057 -0.00694 -0.06182 0.00000 -0.06182 2.03875 Y7 -4.13793 0.00439 0.04053 0.00000 0.04053 -4.09740 Z7 -1.24316 0.00866 -0.37813 0.00000 -0.37813 -1.62129 X8 0.60225 0.00389 -0.03785 0.00000 -0.03785 0.56440 Y8 3.83505 0.00103 0.00771 0.00000 0.00771 3.84275 Z8 0.29898 -0.01302 -0.46227 0.00000 -0.46227 -0.16329 X9 1.15031 -0.00314 -0.12303 0.00000 -0.12303 1.02727 Y9 4.72970 -0.00493 -0.08776 0.00000 -0.08776 4.64194 Z9 -1.21310 0.01050 -0.52442 0.00000 -0.52442 -1.73752 X10 3.75903 0.00279 0.10674 0.00000 0.10674 3.86577 Y10 0.23286 0.00915 -0.03104 0.00000 -0.03104 0.20182 Z10 -0.74473 0.00076 0.85216 0.00000 0.85216 0.10743 X11 4.44990 -0.00118 0.02002 0.00000 0.02002 4.46992 Y11 1.90250 -0.00620 0.02323 0.00000 0.02323 1.92573 Z11 -0.46461 -0.00255 0.52438 0.00000 0.52438 0.05977 X12 -6.00805 0.00029 0.03062 0.00000 0.03062 -5.97742 Y12 -0.11923 -0.00007 0.00370 0.00000 0.00370 -0.11553 Z12 0.47840 0.00011 0.14065 0.00000 0.14065 0.61905 X13 -3.21551 0.00001 0.17211 0.00000 0.17211 -3.04340 Y13 -0.06727 -0.00016 -0.02622 0.00000 -0.02622 -0.09348 Z13 4.42137 -0.00035 0.04233 0.00000 0.04233 4.46370 Item Value Threshold Converged? Maximum Force 0.013020 0.000450 NO RMS Force 0.004572 0.000300 NO Maximum Displacement 0.852162 0.001800 NO RMS Displacement 0.222085 0.001200 NO Predicted change in Energy=-1.255469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558582 0.039759 -1.129464 2 74 0 0.064221 0.057853 -0.031310 3 6 0 -1.218899 -0.006485 1.350553 4 6 0 -2.084255 -0.012487 0.164581 5 1 0 -2.136558 0.018775 -2.048292 6 8 0 0.470921 -1.852334 -0.177495 7 1 0 1.078861 -2.168248 -0.857948 8 8 0 0.298667 2.033496 -0.086411 9 1 0 0.543609 2.456408 -0.919458 10 8 0 2.045675 0.106799 0.056850 11 1 0 2.365380 1.019051 0.031628 12 1 0 -3.163117 -0.061136 0.327585 13 1 0 -1.610497 -0.049469 2.362089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.959530 0.000000 3 C 2.503599 1.886819 0.000000 4 C 1.397718 2.158534 1.468130 0.000000 5 H 1.085699 2.985493 3.520637 2.213712 0.000000 6 O 2.933452 1.958465 2.932163 3.167172 3.714819 7 H 3.450379 2.582315 3.851026 3.962092 4.066805 8 O 2.917588 1.990268 2.920513 3.150772 3.720000 9 H 3.209907 2.602246 3.784869 3.765137 3.794683 10 O 3.795063 1.984018 3.513395 4.133057 4.682995 11 H 4.207686 2.494633 3.954535 4.569573 5.059057 12 H 2.169724 3.249411 2.197597 1.092190 2.589401 13 H 3.493078 2.923108 1.085542 2.248300 4.442168 6 7 8 9 10 6 O 0.000000 7 H 0.965613 0.000000 8 O 3.890712 4.342652 0.000000 9 H 4.372762 4.655934 0.965825 0.000000 10 O 2.524474 2.635797 2.604750 2.954664 0.000000 11 H 3.446383 3.550402 2.305284 2.507869 0.966980 12 H 4.082858 4.882600 4.067287 4.651125 5.218526 13 H 3.745946 4.700054 3.738824 4.657053 4.325060 11 12 13 11 H 0.000000 12 H 5.640804 0.000000 13 H 4.730791 2.559291 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470521 0.024956 -1.170571 2 74 0 0.103576 -0.011716 -0.004110 3 6 0 -1.238468 -0.000750 1.322118 4 6 0 -2.052280 0.013924 0.100275 5 1 0 -2.009453 0.016000 -2.113022 6 8 0 0.431829 -1.939619 -0.109132 7 1 0 1.053565 -2.291217 -0.758926 8 8 0 0.426671 1.950927 -0.073472 9 1 0 0.724986 2.350953 -0.900398 10 8 0 2.079760 -0.047455 0.168371 11 1 0 2.439995 0.849632 0.145636 12 1 0 -3.138169 0.014403 0.217428 13 1 0 -1.674037 -0.012352 2.316374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7720705 2.0548744 1.5361374 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.2710924325 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.2644873928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.470521 0.024956 -1.170571 2 W 2 1.534 1.100 0.103576 -0.011716 -0.004110 3 C 3 1.925 1.100 -1.238468 -0.000750 1.322118 4 C 4 1.925 1.100 -2.052280 0.013924 0.100275 5 H 5 1.443 1.100 -2.009453 0.016000 -2.113022 6 O 6 1.750 1.100 0.431829 -1.939619 -0.109132 7 H 7 1.443 1.100 1.053565 -2.291217 -0.758926 8 O 8 1.750 1.100 0.426671 1.950927 -0.073472 9 H 9 1.443 1.100 0.724986 2.350953 -0.900398 10 O 10 1.750 1.100 2.079760 -0.047455 0.168371 11 H 11 1.443 1.100 2.439995 0.849632 0.145636 12 H 12 1.443 1.100 -3.138169 0.014403 0.217428 13 H 13 1.443 1.100 -1.674037 -0.012352 2.316374 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01233 SCF Done: E(RwB97XD) = -410.429413256 A.U. after 28 cycles Convg = 0.9796D-08 -V/T = 2.1315 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23386031D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.76D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.00D+01 8.28D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.37D-01 1.57D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.91D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.18D-04 2.81D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.55D-06 2.52D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.07D-08 2.46D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.37D-10 2.00D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.76D-12 1.59D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.48D-14 1.76D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 313 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 121.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533310 0.000370754 -0.002614642 2 74 0.001007130 0.000795646 0.002220034 3 6 -0.001213060 -0.000707268 -0.002671963 4 6 0.000150488 0.000004740 0.000554744 5 1 -0.000456671 0.000387980 0.000771623 6 8 0.003139175 -0.001732875 -0.000835679 7 1 -0.003441676 0.002814476 0.003722855 8 8 0.003211667 -0.001443794 -0.003344554 9 1 -0.001701580 -0.003265491 0.004112072 10 8 -0.002308391 0.008014920 -0.003543438 11 1 -0.000655298 -0.005048236 0.000866889 12 1 0.000151969 -0.000045890 0.000705338 13 1 0.000582935 -0.000144962 0.000056722 ------------------------------------------------------------------- Cartesian Forces: Max 0.008014920 RMS 0.002466222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.97604. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.94529 0.00153 0.07931 0.00000 0.07931 -2.86598 Y1 0.07513 0.00037 -0.01337 0.00000 -0.01337 0.06176 Z1 -2.13438 -0.00261 -0.04516 0.00000 -0.04516 -2.17954 X2 0.12136 0.00101 -0.02586 0.00000 -0.02586 0.09550 Y2 0.10933 0.00080 0.00537 0.00000 0.00537 0.11469 Z2 -0.05917 0.00222 0.00551 0.00000 0.00551 -0.05366 X3 -2.30339 -0.00121 -0.11188 0.00000 -0.11188 -2.41527 Y3 -0.01226 -0.00071 -0.01103 0.00000 -0.01103 -0.02329 Z3 2.55218 -0.00267 -0.02120 0.00000 -0.02120 2.53098 X4 -3.93867 0.00015 -0.01734 0.00000 -0.01734 -3.95601 Y4 -0.02360 0.00000 -0.01091 0.00000 -0.01091 -0.03451 Z4 0.31101 0.00055 -0.04600 0.00000 -0.04600 0.26502 X5 -4.03751 -0.00046 0.12145 0.00000 0.12145 -3.91606 Y5 0.03548 0.00039 -0.03651 0.00000 -0.03651 -0.00103 Z5 -3.87071 0.00077 -0.07192 0.00000 -0.07192 -3.94263 X6 0.88991 0.00314 0.05855 0.00000 0.05855 0.94846 Y6 -3.50040 -0.00173 -0.00172 0.00000 -0.00172 -3.50213 Z6 -0.33542 -0.00084 0.36879 0.00000 0.36879 0.03337 X7 2.03875 -0.00344 0.06034 0.00000 0.06034 2.09909 Y7 -4.09740 0.00281 -0.03956 0.00000 -0.03956 -4.13696 Z7 -1.62129 0.00372 0.36907 0.00000 0.36907 -1.25222 X8 0.56440 0.00321 0.03694 0.00000 0.03694 0.60134 Y8 3.84275 -0.00144 -0.00752 0.00000 -0.00752 3.83523 Z8 -0.16329 -0.00334 0.45120 0.00000 0.45120 0.28791 X9 1.02727 -0.00170 0.12009 0.00000 0.12009 1.14736 Y9 4.64194 -0.00327 0.08566 0.00000 0.08566 4.72760 Z9 -1.73752 0.00411 0.51186 0.00000 0.51186 -1.22567 X10 3.86577 -0.00231 -0.10418 0.00000 -0.10418 3.76159 Y10 0.20182 0.00801 0.03030 0.00000 0.03030 0.23212 Z10 0.10743 -0.00354 -0.83174 0.00000 -0.83174 -0.72431 X11 4.46992 -0.00066 -0.01954 0.00000 -0.01954 4.45038 Y11 1.92573 -0.00505 -0.02267 0.00000 -0.02267 1.90306 Z11 0.05977 0.00087 -0.51181 0.00000 -0.51181 -0.45204 X12 -5.97742 0.00015 -0.02989 0.00000 -0.02989 -6.00732 Y12 -0.11553 -0.00005 -0.00362 0.00000 -0.00362 -0.11915 Z12 0.61905 0.00071 -0.13728 0.00000 -0.13728 0.48177 X13 -3.04340 0.00058 -0.16799 0.00000 -0.16799 -3.21139 Y13 -0.09348 -0.00014 0.02559 0.00000 0.02559 -0.06789 Z13 4.46370 0.00006 -0.04132 0.00000 -0.04132 4.42238 Item Value Threshold Converged? Maximum Force 0.008015 0.000450 NO RMS Force 0.002466 0.000300 NO Maximum Displacement 0.831745 0.001800 NO RMS Displacement 0.216764 0.001200 NO Predicted change in Energy=-1.057566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516611 0.032683 -1.153362 2 74 0 0.050535 0.060694 -0.028394 3 6 0 -1.278104 -0.012323 1.339336 4 6 0 -2.093429 -0.018261 0.140241 5 1 0 -2.072290 -0.000545 -2.086351 6 8 0 0.501903 -1.853245 0.017658 7 1 0 1.110791 -2.189182 -0.662645 8 8 0 0.318217 2.029517 0.152353 9 1 0 0.607156 2.501737 -0.648594 10 8 0 1.990546 0.122832 -0.383290 11 1 0 2.355039 1.007055 -0.239211 12 1 0 -3.178935 -0.063049 0.254942 13 1 0 -1.699392 -0.035928 2.340225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.929322 0.000000 3 C 2.504486 1.908218 0.000000 4 C 1.417294 2.152034 1.450041 0.000000 5 H 1.086441 2.957249 3.516561 2.226763 0.000000 6 O 3.000402 1.966982 2.881710 3.180871 3.806025 7 H 3.475734 2.566780 3.801771 3.952790 4.116926 8 O 3.009789 1.995141 2.850662 3.163791 3.853242 9 H 3.295664 2.579373 3.718409 3.777010 3.938019 10 O 3.591836 1.973184 3.697266 4.119811 4.407071 11 H 4.095698 2.500157 4.090314 4.580843 4.901880 12 H 2.180780 3.244235 2.188982 1.092467 2.590410 13 H 3.499038 2.946512 1.086196 2.235063 4.442396 6 7 8 9 10 6 O 0.000000 7 H 0.972836 0.000000 8 O 3.889437 4.369189 0.000000 9 H 4.406908 4.717899 0.973650 0.000000 10 O 2.506332 2.489461 2.592112 2.764659 0.000000 11 H 3.417808 3.455920 2.312443 2.335971 0.967194 12 H 4.099960 4.874849 4.076693 4.661436 5.212046 13 H 3.680035 4.642291 3.622650 4.548950 4.588942 11 12 13 11 H 0.000000 12 H 5.658107 0.000000 13 H 4.917287 2.556989 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321656 -0.006080 -1.297790 2 74 0 0.098984 -0.010651 0.007600 3 6 0 -1.385768 0.028067 1.205643 4 6 0 -2.050976 0.016849 -0.082763 5 1 0 -1.762653 -0.047045 -2.289857 6 8 0 0.443850 -1.940674 0.166022 7 1 0 1.111931 -2.329107 -0.424907 8 8 0 0.442713 1.948759 0.159756 9 1 0 0.849025 2.377657 -0.614163 10 8 0 2.068160 -0.052146 -0.111068 11 1 0 2.457205 0.818708 0.049308 12 1 0 -3.143271 0.027029 -0.099280 13 1 0 -1.924460 0.060422 2.148291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7742660 2.0622707 1.5377782 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.5302805585 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.5236853887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.321656 -0.006080 -1.297790 2 W 2 1.534 1.100 0.098984 -0.010651 0.007600 3 C 3 1.925 1.100 -1.385768 0.028067 1.205643 4 C 4 1.925 1.100 -2.050976 0.016849 -0.082763 5 H 5 1.443 1.100 -1.762653 -0.047045 -2.289857 6 O 6 1.750 1.100 0.443850 -1.940674 0.166022 7 H 7 1.443 1.100 1.111931 -2.329107 -0.424907 8 O 8 1.750 1.100 0.442713 1.948759 0.159756 9 H 9 1.443 1.100 0.849025 2.377657 -0.614163 10 O 10 1.750 1.100 2.068160 -0.052146 -0.111068 11 H 11 1.443 1.100 2.457205 0.818708 0.049308 12 H 12 1.443 1.100 -3.143271 0.027029 -0.099280 13 H 13 1.443 1.100 -1.924460 0.060422 2.148291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01245 SCF Done: E(RwB97XD) = -410.431345398 A.U. after 29 cycles Convg = 0.8069D-08 -V/T = 2.1315 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.21846934D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.06D+01 8.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.59D-01 1.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.83D-02 1.84D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.41D-04 3.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.67D-06 2.20D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-08 1.78D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.61D-10 1.91D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.05D-12 1.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.71D-14 1.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511101 0.000458452 -0.000360322 2 74 -0.001510640 -0.000689953 0.007124595 3 6 -0.001520421 -0.000504889 -0.003659589 4 6 0.000286619 -0.000151655 0.000914623 5 1 0.000356404 0.000420530 0.000989473 6 8 0.005953031 -0.002875526 -0.008978894 7 1 -0.006856025 0.004351329 0.008548293 8 8 0.003830343 0.001173886 -0.012520216 9 1 -0.003068601 -0.004845449 0.010312031 10 8 0.002822716 0.008719591 0.000248380 11 1 -0.001098084 -0.005833815 -0.002421087 12 1 0.000273901 -0.000063933 0.000126095 13 1 0.000019655 -0.000158567 -0.000323382 ------------------------------------------------------------------- Cartesian Forces: Max 0.012520216 RMS 0.004452219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00547 0.00725 0.00799 0.00830 0.01531 Eigenvalues --- 0.01603 0.01784 0.02266 0.02517 0.03202 Eigenvalues --- 0.03417 0.03561 0.04598 0.06607 0.06943 Eigenvalues --- 0.09944 0.10738 0.14245 0.15339 0.15846 Eigenvalues --- 0.19821 0.20705 0.30721 0.34571 0.40608 Eigenvalues --- 0.42853 0.60384 0.94521 0.99333 1.00984 Eigenvalues --- 1.03908 1.16933 1.22752 RFO step: Lambda=-1.68257561D-03 EMin= 5.47116378D-03 Quintic linear search produced a step of -0.03352. TrRot= -0.003239 -0.001570 0.004204 0.185620 0.001032 -0.185527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86598 0.00051 0.00007 0.02369 0.01831 -2.84767 Y1 0.06176 0.00046 -0.00001 0.01785 0.01559 0.07735 Z1 -2.17954 -0.00036 -0.00004 0.01191 0.01895 -2.16059 X2 0.09550 -0.00151 -0.00002 -0.00887 -0.01215 0.08335 Y2 0.11469 -0.00069 0.00000 -0.00178 -0.00334 0.11135 Z2 -0.05366 0.00712 0.00000 0.04393 0.04803 -0.00563 X3 -2.41527 -0.00152 -0.00009 -0.05084 -0.05159 -2.46685 Y3 -0.02329 -0.00050 -0.00001 -0.02061 -0.02193 -0.04522 Z3 2.53098 -0.00366 -0.00002 0.01059 0.01728 2.54826 X4 -3.95601 0.00029 -0.00001 -0.01162 -0.01460 -3.97061 Y4 -0.03451 -0.00015 -0.00001 -0.00196 -0.00386 -0.03837 Z4 0.26502 0.00091 -0.00004 -0.00283 0.00537 0.27039 X5 -3.91606 0.00036 0.00010 0.04507 0.03793 -3.87813 Y5 -0.00103 0.00042 -0.00003 0.05276 0.05005 0.04902 Z5 -3.94263 0.00099 -0.00006 0.00124 0.00930 -3.93333 X6 0.94846 0.00595 0.00005 0.01054 0.00773 0.95619 Y6 -3.50213 -0.00288 0.00000 0.01566 0.01419 -3.48793 Z6 0.03337 -0.00898 0.00030 0.02292 0.02712 0.06049 X7 2.09909 -0.00686 0.00005 0.04830 0.04430 2.14339 Y7 -4.13696 0.00435 -0.00003 0.04423 0.04261 -4.09435 Z7 -1.25222 0.00855 0.00030 0.07595 0.07906 -1.17315 X8 0.60134 0.00383 0.00003 0.01519 0.01191 0.61326 Y8 3.83523 0.00117 -0.00001 -0.03283 -0.03430 3.80093 Z8 0.28791 -0.01252 0.00037 -0.00317 0.00005 0.28796 X9 1.14736 -0.00307 0.00010 0.03890 0.03413 1.18148 Y9 4.72760 -0.00485 0.00007 -0.01694 -0.01855 4.70905 Z9 -1.22567 0.01031 0.00042 0.04433 0.04685 -1.17881 X10 3.76159 0.00282 -0.00009 -0.00592 -0.01007 3.75152 Y10 0.23212 0.00872 0.00002 0.01175 0.01041 0.24252 Z10 -0.72431 0.00025 -0.00068 -0.06653 -0.06687 -0.79118 X11 4.45038 -0.00110 -0.00002 0.03396 0.02990 4.48027 Y11 1.90306 -0.00583 -0.00002 -0.00366 -0.00495 1.89810 Z11 -0.45204 -0.00242 -0.00042 -0.16614 -0.16727 -0.61931 X12 -6.00732 0.00027 -0.00002 -0.01416 -0.01696 -6.02427 Y12 -0.11915 -0.00006 0.00000 -0.00056 -0.00260 -0.12175 Z12 0.48177 0.00013 -0.00011 -0.03249 -0.02227 0.45950 X13 -3.21139 0.00002 -0.00014 -0.07996 -0.07884 -3.29022 Y13 -0.06789 -0.00016 0.00002 -0.04230 -0.04331 -0.11120 Z13 4.42238 -0.00032 -0.00003 -0.00315 0.00437 4.42676 Item Value Threshold Converged? Maximum Force 0.012520 0.000450 NO RMS Force 0.004452 0.000300 NO Maximum Displacement 0.167267 0.001800 NO RMS Displacement 0.042262 0.001200 NO Predicted change in Energy=-8.990150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506923 0.040933 -1.143334 2 74 0 0.044107 0.058925 -0.002978 3 6 0 -1.305402 -0.023928 1.348482 4 6 0 -2.101156 -0.020303 0.143084 5 1 0 -2.052218 0.025941 -2.081428 6 8 0 0.505995 -1.845735 0.032010 7 1 0 1.134231 -2.166636 -0.620807 8 8 0 0.324521 2.011368 0.152381 9 1 0 0.625215 2.491920 -0.623801 10 8 0 1.985218 0.128338 -0.418674 11 1 0 2.370859 1.004433 -0.327725 12 1 0 -3.187908 -0.064427 0.243157 13 1 0 -1.741111 -0.058846 2.342540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.925209 0.000000 3 C 2.500793 1.911670 0.000000 4 C 1.418355 2.151689 1.444377 0.000000 5 H 1.085169 2.952223 3.510628 2.225530 0.000000 6 O 2.998798 1.960178 2.886735 3.184616 3.809757 7 H 3.481679 2.554057 3.797513 3.957020 4.134522 8 O 2.985914 1.978586 2.868752 3.164124 3.818470 9 H 3.289873 2.577318 3.734524 3.785825 3.921017 10 O 3.567607 1.986337 3.738209 4.127483 4.367623 11 H 4.078081 2.532434 4.169183 4.612013 4.857626 12 H 2.181551 3.243719 2.183395 1.092241 2.588755 13 H 3.495156 2.949971 1.085916 2.229064 4.435704 6 7 8 9 10 6 O 0.000000 7 H 0.961160 0.000000 8 O 3.863246 4.325409 0.000000 9 H 4.388571 4.686283 0.961148 0.000000 10 O 2.507625 2.456001 2.574844 2.734630 0.000000 11 H 3.424995 3.416259 2.330648 2.312477 0.961526 12 H 4.106404 4.883298 4.080970 4.671876 5.218851 13 H 3.685242 4.635925 3.653685 4.572207 4.641646 11 12 13 11 H 0.000000 12 H 5.689310 0.000000 13 H 5.016889 2.549639 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289320 0.025312 -1.317893 2 74 0 0.095623 -0.010957 0.018911 3 6 0 -1.423523 0.007346 1.179231 4 6 0 -2.051184 0.024539 -0.121526 5 1 0 -1.705530 0.017071 -2.320038 6 8 0 0.444404 -1.935699 0.145469 7 1 0 1.135174 -2.303656 -0.412448 8 8 0 0.458875 1.927372 0.179325 9 1 0 0.885463 2.373728 -0.557285 10 8 0 2.075570 -0.051859 -0.134940 11 1 0 2.492889 0.804918 -0.007226 12 1 0 -3.142391 0.039137 -0.166762 13 1 0 -1.988334 0.017913 2.106642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8016311 2.0518544 1.5404178 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.9803746506 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 369.9737814018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.289320 0.025312 -1.317893 2 W 2 1.534 1.100 0.095623 -0.010957 0.018911 3 C 3 1.925 1.100 -1.423523 0.007346 1.179231 4 C 4 1.925 1.100 -2.051184 0.024539 -0.121526 5 H 5 1.443 1.100 -1.705530 0.017071 -2.320038 6 O 6 1.750 1.100 0.444404 -1.935699 0.145469 7 H 7 1.443 1.100 1.135174 -2.303656 -0.412448 8 O 8 1.750 1.100 0.458875 1.927372 0.179325 9 H 9 1.443 1.100 0.885463 2.373728 -0.557285 10 O 10 1.750 1.100 2.075570 -0.051859 -0.134940 11 H 11 1.443 1.100 2.492889 0.804918 -0.007226 12 H 12 1.443 1.100 -3.142391 0.039137 -0.166762 13 H 13 1.443 1.100 -1.988334 0.017913 2.106642 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01246 SCF Done: E(RwB97XD) = -410.432256633 A.U. after 24 cycles Convg = 0.7714D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.22492599D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.76D+01 4.15D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.03D+01 8.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.41D-01 1.68D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.82D-02 1.85D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.43D-04 3.18D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.69D-06 2.18D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.45D-08 1.93D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.70D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.15D-12 2.09D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.82D-14 1.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100708 0.000003714 -0.000346979 2 74 0.000225265 0.000362674 -0.000401190 3 6 0.000175038 -0.000135495 0.000385835 4 6 0.000045855 -0.000086021 -0.000043021 5 1 0.000149334 0.000109996 0.000141043 6 8 -0.000033211 -0.000150139 0.000132159 7 1 0.000350866 0.000281254 0.000415317 8 8 -0.000754160 -0.000314598 -0.000417012 9 1 0.000314862 0.000306402 0.000206787 10 8 -0.000081816 0.001054812 0.000826522 11 1 -0.000452076 -0.001265279 -0.000679997 12 1 0.000055489 -0.000050943 -0.000078294 13 1 -0.000096153 -0.000116377 -0.000141171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265279 RMS 0.000403675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -9.11D-04 DEPred=-8.99D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.1663D+00 7.9177D-01 Trust test= 1.01D+00 RLast= 2.64D-01 DXMaxT set to 7.92D-01 ITU= 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00242 0.00404 0.00556 0.00801 0.01150 Eigenvalues --- 0.01237 0.01757 0.01970 0.02147 0.02972 Eigenvalues --- 0.03111 0.03379 0.04163 0.06147 0.06572 Eigenvalues --- 0.09627 0.10357 0.14373 0.15315 0.15671 Eigenvalues --- 0.19841 0.20577 0.31216 0.34964 0.42113 Eigenvalues --- 0.43396 0.61817 0.99569 1.02957 1.08111 Eigenvalues --- 1.10275 1.17807 1.24053 RFO step: Lambda=-1.91584438D-04 EMin= 2.42072164D-03 Quintic linear search produced a step of 0.09592. TrRot= -0.008663 -0.001809 -0.003329 -0.675859 0.000619 0.674845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84767 0.00010 0.00176 -0.01912 -0.02698 -2.87465 Y1 0.07735 0.00000 0.00150 0.01450 0.01793 0.09528 Z1 -2.16059 -0.00035 0.00182 -0.00553 -0.00562 -2.16621 X2 0.08335 0.00023 -0.00117 -0.01290 -0.02261 0.06074 Y2 0.11135 0.00036 -0.00032 0.00654 0.00434 0.11570 Z2 -0.00563 -0.00040 0.00461 -0.00681 -0.00552 -0.01115 X3 -2.46685 0.00018 -0.00495 -0.00188 -0.01432 -2.48117 Y3 -0.04522 -0.00014 -0.00210 -0.00953 -0.01193 -0.05714 Z3 2.54826 0.00039 0.00166 -0.00291 -0.00341 2.54485 X4 -3.97061 0.00005 -0.00140 -0.00923 -0.01921 -3.98982 Y4 -0.03837 -0.00009 -0.00037 0.00002 0.00177 -0.03660 Z4 0.27039 -0.00004 0.00052 -0.00565 -0.00655 0.26384 X5 -3.87813 0.00015 0.00364 -0.02051 -0.02735 -3.90548 Y5 0.04902 0.00011 0.00480 0.02784 0.03630 0.08532 Z5 -3.93333 0.00014 0.00089 -0.00437 -0.00489 -3.93822 X6 0.95619 -0.00003 0.00074 -0.00042 -0.01183 0.94436 Y6 -3.48793 -0.00015 0.00136 0.00718 0.00574 -3.48220 Z6 0.06049 0.00013 0.00260 0.00848 0.00595 0.06644 X7 2.14339 0.00035 0.00425 0.12734 0.11833 2.26172 Y7 -4.09435 0.00028 0.00409 0.06059 0.06098 -4.03337 Z7 -1.17315 0.00042 0.00758 0.10263 0.10423 -1.06893 X8 0.61326 -0.00075 0.00114 -0.00348 -0.00702 0.60624 Y8 3.80093 -0.00031 -0.00329 -0.00289 -0.00872 3.79221 Z8 0.28796 -0.00042 0.00001 0.00492 0.00277 0.29073 X9 1.18148 0.00031 0.00327 0.06844 0.06728 1.24876 Y9 4.70905 0.00031 -0.00178 0.01060 0.00618 4.71523 Z9 -1.17881 0.00021 0.00449 0.03870 0.04108 -1.13773 X10 3.75152 -0.00008 -0.00097 -0.01318 -0.02298 3.72854 Y10 0.24252 0.00105 0.00100 -0.02546 -0.02975 0.21278 Z10 -0.79118 0.00083 -0.00641 -0.01264 -0.02411 -0.81529 X11 4.48027 -0.00045 0.00287 0.00809 0.00384 4.48411 Y11 1.89810 -0.00127 -0.00048 -0.03062 -0.03718 1.86092 Z11 -0.61931 -0.00068 -0.01604 -0.07809 -0.09891 -0.71822 X12 -6.02427 0.00006 -0.00163 -0.00788 -0.01808 -6.04235 Y12 -0.12175 -0.00005 -0.00025 -0.00654 -0.00267 -0.12442 Z12 0.45950 -0.00008 -0.00214 0.00432 0.00172 0.46122 X13 -3.29022 -0.00010 -0.00756 -0.00483 -0.01907 -3.30930 Y13 -0.11120 -0.00012 -0.00415 -0.03866 -0.04299 -0.15420 Z13 4.42676 -0.00014 0.00042 -0.00536 -0.00674 4.42002 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.118331 0.001800 NO RMS Displacement 0.037707 0.001200 NO Predicted change in Energy=-1.069656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521198 0.050420 -1.146310 2 74 0 0.032140 0.061223 -0.005898 3 6 0 -1.312980 -0.030239 1.346679 4 6 0 -2.111319 -0.019367 0.139616 5 1 0 -2.066692 0.045151 -2.084015 6 8 0 0.499732 -1.842699 0.035158 7 1 0 1.196849 -2.134368 -0.565651 8 8 0 0.320808 2.006751 0.153848 9 1 0 0.660817 2.495191 -0.602060 10 8 0 1.973058 0.112597 -0.431430 11 1 0 2.372890 0.984758 -0.380068 12 1 0 -3.197473 -0.065839 0.244066 13 1 0 -1.751205 -0.081597 2.338975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.927048 0.000000 3 C 2.502969 1.909759 0.000000 4 C 1.416587 2.149904 1.447226 0.000000 5 H 1.084842 2.953629 3.513321 2.225015 0.000000 6 O 3.010635 1.960931 2.879414 3.186384 3.826408 7 H 3.535285 2.547644 3.792573 3.989312 4.207901 8 O 2.985068 1.973303 2.870791 3.165533 3.815241 9 H 3.321792 2.583572 3.751167 3.815472 3.954516 10 O 3.567176 1.987682 3.739000 4.126214 4.365222 11 H 4.077258 2.544018 4.194939 4.624551 4.847286 12 H 2.180954 3.241763 2.183652 1.092154 2.590550 13 H 3.495360 2.949432 1.085970 2.229514 4.436039 6 7 8 9 10 6 O 0.000000 7 H 0.965409 0.000000 8 O 3.855433 4.293482 0.000000 9 H 4.387401 4.660630 0.962069 0.000000 10 O 2.492303 2.381043 2.580756 2.725408 0.000000 11 H 3.416964 3.338631 2.353842 2.293879 0.960817 12 H 4.107335 4.923873 4.084370 4.707569 5.217521 13 H 3.670936 4.619713 3.664589 4.594276 4.645750 11 12 13 11 H 0.000000 12 H 5.702828 0.000000 13 H 5.053559 2.545699 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291340 0.036248 -1.320894 2 74 0 0.093598 -0.008591 0.018303 3 6 0 -1.423728 -0.019503 1.177949 4 6 0 -2.051383 0.011385 -0.125722 5 1 0 -1.705649 0.043113 -2.323483 6 8 0 0.460716 -1.931237 0.136235 7 1 0 1.217569 -2.262880 -0.362966 8 8 0 0.450054 1.923639 0.200924 9 1 0 0.911215 2.385473 -0.505912 10 8 0 2.074307 -0.052308 -0.142201 11 1 0 2.504492 0.801190 -0.043961 12 1 0 -3.142698 0.016303 -0.168230 13 1 0 -1.993130 -0.036985 2.102506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8101587 2.0480349 1.5417194 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0513521253 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0447776583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.291340 0.036248 -1.320894 2 W 2 1.534 1.100 0.093598 -0.008591 0.018303 3 C 3 1.925 1.100 -1.423728 -0.019503 1.177949 4 C 4 1.925 1.100 -2.051383 0.011385 -0.125722 5 H 5 1.443 1.100 -1.705649 0.043113 -2.323483 6 O 6 1.750 1.100 0.460716 -1.931237 0.136235 7 H 7 1.443 1.100 1.217569 -2.262880 -0.362966 8 O 8 1.750 1.100 0.450054 1.923639 0.200924 9 H 9 1.443 1.100 0.911215 2.385473 -0.505912 10 O 10 1.750 1.100 2.074307 -0.052308 -0.142201 11 H 11 1.443 1.100 2.504492 0.801190 -0.043961 12 H 12 1.443 1.100 -3.142698 0.016303 -0.168230 13 H 13 1.443 1.100 -1.993130 -0.036985 2.102506 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432357818 A.U. after 22 cycles Convg = 0.9916D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23543086D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.15D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.02D+01 8.80D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.26D-01 1.65D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.36D-04 3.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.60D-06 2.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-08 2.07D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.56D-10 2.00D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.02D-12 1.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.69D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120370 -0.000136933 -0.000064144 2 74 -0.000016613 0.000243523 -0.000146380 3 6 -0.000185196 -0.000077960 -0.000005112 4 6 0.000000607 -0.000108688 -0.000011514 5 1 0.000054903 -0.000071364 -0.000011545 6 8 0.003415959 -0.001324641 -0.002449832 7 1 -0.003142462 0.001408464 0.002877187 8 8 0.000138100 0.000715993 -0.000994922 9 1 -0.000379749 -0.000495159 0.000859428 10 8 0.000416971 0.000824293 0.000254601 11 1 -0.000440371 -0.000895655 -0.000116604 12 1 0.000013530 -0.000069896 -0.000061380 13 1 0.000003951 -0.000011979 -0.000129784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415959 RMS 0.001066319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -1.01D-04 DEPred=-1.07D-04 R= 9.46D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.3316D+00 7.0645D-01 Trust test= 9.46D-01 RLast= 2.35D-01 DXMaxT set to 7.92D-01 ITU= 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00335 0.00467 0.00545 0.00789 0.01206 Eigenvalues --- 0.01315 0.01744 0.01921 0.02061 0.02957 Eigenvalues --- 0.03096 0.03390 0.04040 0.06207 0.06583 Eigenvalues --- 0.09588 0.10254 0.14223 0.15333 0.15698 Eigenvalues --- 0.19704 0.20545 0.30745 0.34919 0.42434 Eigenvalues --- 0.43344 0.61993 0.99530 1.01760 1.07663 Eigenvalues --- 1.09771 1.17933 1.24129 RFO step: Lambda=-5.88832791D-05 EMin= 3.35486474D-03 Quintic linear search produced a step of -0.12799. TrRot= -0.001783 0.000239 -0.000150 -0.000063 0.000068 -0.000063 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87465 0.00012 0.00345 -0.00176 -0.00022 -2.87487 Y1 0.09528 -0.00014 -0.00229 0.00414 0.00245 0.09773 Z1 -2.16621 -0.00006 0.00072 -0.00203 -0.00126 -2.16748 X2 0.06074 -0.00002 0.00289 -0.00332 -0.00220 0.05854 Y2 0.11570 0.00024 -0.00056 0.00468 0.00435 0.12005 Z2 -0.01115 -0.00015 0.00071 -0.00043 0.00012 -0.01103 X3 -2.48117 -0.00019 0.00183 -0.00398 -0.00376 -2.48494 Y3 -0.05714 -0.00008 0.00153 -0.00506 -0.00299 -0.06013 Z3 2.54485 -0.00001 0.00044 -0.00152 -0.00107 2.54378 X4 -3.98982 0.00000 0.00246 -0.00238 -0.00169 -3.99151 Y4 -0.03660 -0.00011 -0.00023 -0.00241 -0.00190 -0.03850 Z4 0.26384 -0.00001 0.00084 -0.00254 -0.00158 0.26226 X5 -3.90548 0.00005 0.00350 -0.00136 0.00010 -3.90538 Y5 0.08532 -0.00007 -0.00465 0.00889 0.00497 0.09030 Z5 -3.93822 -0.00001 0.00063 -0.00212 -0.00138 -3.93960 X6 0.94436 0.00342 0.00151 0.00191 0.00121 0.94557 Y6 -3.48220 -0.00132 -0.00073 0.00547 0.00485 -3.47734 Z6 0.06644 -0.00245 -0.00076 0.00980 0.00882 0.07526 X7 2.26172 -0.00314 -0.01514 0.01923 0.00172 2.26344 Y7 -4.03337 0.00141 -0.00780 0.01711 0.00927 -4.02410 Z7 -1.06893 0.00288 -0.01334 0.03598 0.02234 -1.04659 X8 0.60624 0.00014 0.00090 0.00098 0.00059 0.60683 Y8 3.79221 0.00072 0.00112 0.00069 0.00197 3.79418 Z8 0.29073 -0.00099 -0.00035 0.00493 0.00439 0.29512 X9 1.24876 -0.00038 -0.00861 0.02242 0.01254 1.26130 Y9 4.71523 -0.00050 -0.00079 0.00821 0.00750 4.72273 Z9 -1.13773 0.00086 -0.00526 0.02180 0.01631 -1.12142 X10 3.72854 0.00042 0.00294 -0.00401 -0.00288 3.72566 Y10 0.21278 0.00082 0.00381 -0.00819 -0.00461 0.20816 Z10 -0.81529 0.00025 0.00309 -0.00999 -0.00730 -0.82259 X11 4.48411 -0.00044 -0.00049 0.00307 0.00098 4.48509 Y11 1.86092 -0.00090 0.00476 -0.01173 -0.00729 1.85363 Z11 -0.71822 -0.00012 0.01266 -0.04544 -0.03323 -0.75146 X12 -6.04235 0.00001 0.00231 -0.00226 -0.00171 -6.04406 Y12 -0.12442 -0.00007 0.00034 -0.00715 -0.00582 -0.13023 Z12 0.46122 -0.00006 -0.00022 -0.00385 -0.00381 0.45740 X13 -3.30930 0.00000 0.00244 -0.00562 -0.00468 -3.31398 Y13 -0.15420 -0.00001 0.00550 -0.01891 -0.01275 -0.16695 Z13 4.42002 -0.00013 0.00086 -0.00327 -0.00233 4.41769 Item Value Threshold Converged? Maximum Force 0.003416 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.033234 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-2.442726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521315 0.051714 -1.146978 2 74 0 0.030977 0.063526 -0.005834 3 6 0 -1.314971 -0.031819 1.346112 4 6 0 -2.112215 -0.020372 0.138781 5 1 0 -2.066637 0.047783 -2.084745 6 8 0 0.500373 -1.840131 0.039827 7 1 0 1.197762 -2.129465 -0.553832 8 8 0 0.321120 2.007792 0.156169 9 1 0 0.667453 2.499160 -0.593431 10 8 0 1.971536 0.110155 -0.435295 11 1 0 2.373407 0.980900 -0.397654 12 1 0 -3.198380 -0.068916 0.242047 13 1 0 -1.753683 -0.088346 2.337741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926645 0.000000 3 C 2.503010 1.910085 0.000000 4 C 1.416875 2.149703 1.446852 0.000000 5 H 1.084803 2.953320 3.513136 2.225037 0.000000 6 O 3.012443 1.961206 2.876082 3.185425 3.829826 7 H 3.535922 2.543796 3.784671 3.985465 4.211936 8 O 2.986470 1.972460 2.872764 3.167786 3.816375 9 H 3.329732 2.585089 3.754689 3.822398 3.963397 10 O 3.565097 1.988059 3.740949 4.125969 4.362500 11 H 4.073541 2.545992 4.203624 4.627214 4.840555 12 H 2.180938 3.241563 2.183475 1.092142 2.590063 13 H 3.495266 2.949648 1.085813 2.229034 4.435635 6 7 8 9 10 6 O 0.000000 7 H 0.960467 0.000000 8 O 3.853853 4.288298 0.000000 9 H 4.388437 4.659073 0.960880 0.000000 10 O 2.488710 2.372482 2.583550 2.726350 0.000000 11 H 3.414361 3.328799 2.360743 2.292099 0.959747 12 H 4.105955 4.919893 4.087416 4.715687 5.217172 13 H 3.664686 4.608512 3.668495 4.598789 4.648267 11 12 13 11 H 0.000000 12 H 5.705799 0.000000 13 H 5.065426 2.545478 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289667 0.040090 -1.322297 2 74 0 0.093324 -0.007795 0.018227 3 6 0 -1.425642 -0.023507 1.176208 4 6 0 -2.051323 0.011211 -0.127900 5 1 0 -1.703113 0.050762 -2.325166 6 8 0 0.459704 -1.930799 0.137193 7 1 0 1.215961 -2.259726 -0.355126 8 8 0 0.452614 1.922406 0.207522 9 1 0 0.920200 2.387965 -0.490982 10 8 0 2.074033 -0.057848 -0.145077 11 1 0 2.508775 0.793357 -0.058114 12 1 0 -3.142558 0.015181 -0.172224 13 1 0 -1.996268 -0.047512 2.099680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8111604 2.0473409 1.5419981 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0925112828 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0859378972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.289667 0.040090 -1.322297 2 W 2 1.534 1.100 0.093324 -0.007795 0.018227 3 C 3 1.925 1.100 -1.425642 -0.023507 1.176208 4 C 4 1.925 1.100 -2.051323 0.011211 -0.127900 5 H 5 1.443 1.100 -1.703113 0.050762 -2.325166 6 O 6 1.750 1.100 0.459704 -1.930799 0.137193 7 H 7 1.443 1.100 1.215961 -2.259726 -0.355126 8 O 8 1.750 1.100 0.452614 1.922406 0.207522 9 H 9 1.443 1.100 0.920200 2.387965 -0.490982 10 O 10 1.750 1.100 2.074033 -0.057848 -0.145077 11 H 11 1.443 1.100 2.508775 0.793357 -0.058114 12 H 12 1.443 1.100 -3.142558 0.015181 -0.172224 13 H 13 1.443 1.100 -1.996268 -0.047512 2.099680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432375006 A.U. after 18 cycles Convg = 0.7115D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23900174D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050562 -0.000123788 -0.000077005 2 74 -0.000006373 0.000082262 0.000026298 3 6 -0.000043977 -0.000006755 -0.000050634 4 6 0.000004431 -0.000104772 -0.000097293 5 1 0.000051358 -0.000101537 -0.000037712 6 8 -0.000329483 0.000205363 0.000580719 7 1 0.000528351 -0.000157315 -0.000276259 8 8 -0.000230927 0.000011448 -0.000065093 9 1 -0.000020076 0.000066410 -0.000109454 10 8 0.000036770 0.000074286 0.000131850 11 1 -0.000005863 0.000091724 0.000056119 12 1 0.000005007 -0.000066937 -0.000059163 13 1 -0.000039780 0.000029608 -0.000022371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580719 RMS 0.000164876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -1.72D-05 DEPred=-2.44D-05 R= 7.04D-01 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 1.3316D+00 1.5782D-01 Trust test= 7.04D-01 RLast= 5.26D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00220 0.00370 0.00446 0.00774 0.01115 Eigenvalues --- 0.01207 0.01710 0.01825 0.01967 0.02820 Eigenvalues --- 0.03043 0.03368 0.03893 0.06096 0.06475 Eigenvalues --- 0.09514 0.10142 0.14139 0.15158 0.15680 Eigenvalues --- 0.19618 0.20527 0.30650 0.34884 0.42410 Eigenvalues --- 0.43327 0.62099 0.99557 1.03750 1.08915 Eigenvalues --- 1.11718 1.18034 1.24179 RFO step: Lambda=-2.55415474D-06 EMin= 2.19722989D-03 Quintic linear search produced a step of -0.18270. TrRot= 0.000583 -0.000070 -0.000093 0.000026 -0.000108 0.000026 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87487 0.00005 0.00004 0.00004 0.00089 -2.87398 Y1 0.09773 -0.00012 -0.00045 0.00018 -0.00049 0.09723 Z1 -2.16748 -0.00008 0.00023 0.00062 0.00044 -2.16703 X2 0.05854 -0.00001 0.00040 0.00131 0.00229 0.06083 Y2 0.12005 0.00008 -0.00080 -0.00068 -0.00154 0.11850 Z2 -0.01103 0.00003 -0.00002 -0.00080 -0.00091 -0.01193 X3 -2.48494 -0.00004 0.00069 0.00276 0.00375 -2.48118 Y3 -0.06013 -0.00001 0.00055 -0.00036 -0.00001 -0.06014 Z3 2.54378 -0.00005 0.00020 0.00017 0.00000 2.54378 X4 -3.99151 0.00000 0.00031 0.00127 0.00214 -3.98937 Y4 -0.03850 -0.00010 0.00035 0.00062 0.00069 -0.03781 Z4 0.26226 -0.00010 0.00029 0.00124 0.00101 0.26326 X5 -3.90538 0.00005 -0.00002 -0.00118 -0.00019 -3.90557 Y5 0.09030 -0.00010 -0.00091 0.00145 0.00026 0.09056 Z5 -3.93960 -0.00004 0.00025 0.00134 0.00107 -3.93853 X6 0.94557 -0.00033 -0.00022 -0.00101 -0.00047 0.94510 Y6 -3.47734 0.00021 -0.00089 -0.00202 -0.00293 -3.48027 Z6 0.07526 0.00058 -0.00161 -0.00365 -0.00525 0.07001 X7 2.26344 0.00053 -0.00032 -0.00735 -0.00675 2.25669 Y7 -4.02410 -0.00016 -0.00169 -0.00452 -0.00617 -4.03027 Z7 -1.04659 -0.00028 -0.00408 -0.00903 -0.01296 -1.05955 X8 0.60683 -0.00023 -0.00011 -0.00226 -0.00202 0.60481 Y8 3.79418 0.00001 -0.00036 0.00095 0.00056 3.79473 Z8 0.29512 -0.00007 -0.00080 -0.00536 -0.00619 0.28893 X9 1.26130 -0.00002 -0.00229 -0.00966 -0.01150 1.24981 Y9 4.72273 0.00007 -0.00137 -0.00088 -0.00226 4.72047 Z9 -1.12142 -0.00011 -0.00298 -0.00976 -0.01269 -1.13412 X10 3.72566 0.00004 0.00053 0.00225 0.00343 3.72909 Y10 0.20816 0.00007 0.00084 0.00097 0.00194 0.21010 Z10 -0.82259 0.00013 0.00133 0.00739 0.00903 -0.81355 X11 4.48509 -0.00001 -0.00018 -0.00016 0.00022 4.48531 Y11 1.85363 0.00009 0.00133 0.00148 0.00298 1.85661 Z11 -0.75146 0.00006 0.00607 0.01626 0.02273 -0.72873 X12 -6.04406 0.00001 0.00031 0.00134 0.00219 -6.04187 Y12 -0.13023 -0.00007 0.00106 0.00266 0.00333 -0.12690 Z12 0.45740 -0.00006 0.00070 0.00259 0.00254 0.45994 X13 -3.31398 -0.00004 0.00086 0.00503 0.00600 -3.30798 Y13 -0.16695 0.00003 0.00233 0.00156 0.00365 -0.16330 Z13 4.41769 -0.00002 0.00043 0.00121 0.00118 4.41887 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.022726 0.001800 NO RMS Displacement 0.005896 0.001200 NO Predicted change in Energy=-5.123262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520844 0.051454 -1.146744 2 74 0 0.032190 0.062710 -0.006315 3 6 0 -1.312984 -0.031827 1.346112 4 6 0 -2.111085 -0.020009 0.139313 5 1 0 -2.066737 0.047923 -2.084178 6 8 0 0.500126 -1.841680 0.037050 7 1 0 1.194190 -2.132729 -0.560691 8 8 0 0.320052 2.008086 0.152896 9 1 0 0.661369 2.497965 -0.600148 10 8 0 1.973352 0.111181 -0.430515 11 1 0 2.373525 0.982477 -0.385628 12 1 0 -3.197219 -0.067152 0.243389 13 1 0 -1.750508 -0.086417 2.338367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926815 0.000000 3 C 2.502893 1.909840 0.000000 4 C 1.416840 2.149809 1.446882 0.000000 5 H 1.084802 2.953511 3.513032 2.224971 0.000000 6 O 3.011586 1.961517 2.876905 3.185494 3.828707 7 H 3.533486 2.545099 3.786239 3.984776 4.208314 8 O 2.984354 1.972993 2.872598 3.166036 3.813595 9 H 3.323587 2.584370 3.753111 3.817524 3.955706 10 O 3.567345 1.987562 3.738563 4.126080 4.365882 11 H 4.075807 2.543953 4.197390 4.625177 4.845038 12 H 2.181002 3.241650 2.183481 1.092127 2.590135 13 H 3.495390 2.949201 1.085807 2.229408 4.435871 6 7 8 9 10 6 O 0.000000 7 H 0.961108 0.000000 8 O 3.855717 4.291815 0.000000 9 H 4.389139 4.661414 0.961017 0.000000 10 O 2.490517 2.378901 2.583025 2.728885 0.000000 11 H 3.415281 3.335564 2.357675 2.296563 0.959849 12 H 4.106323 4.919108 4.084850 4.709573 5.217351 13 H 3.666383 4.611201 3.667485 4.596852 4.644662 11 12 13 11 H 0.000000 12 H 5.703558 0.000000 13 H 5.056712 2.546032 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291336 0.039621 -1.320668 2 74 0 0.093658 -0.008076 0.018038 3 6 0 -1.423545 -0.023923 1.177923 4 6 0 -2.051288 0.010868 -0.125226 5 1 0 -1.706257 0.050498 -2.322924 6 8 0 0.460099 -1.931557 0.134179 7 1 0 1.213293 -2.261636 -0.363289 8 8 0 0.450149 1.923515 0.203977 9 1 0 0.912274 2.388068 -0.499006 10 8 0 2.074232 -0.055087 -0.141713 11 1 0 2.505924 0.797087 -0.048166 12 1 0 -3.142575 0.015605 -0.167798 13 1 0 -1.992165 -0.046394 2.102663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8099860 2.0483359 1.5417328 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0843601684 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0777855681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.291336 0.039621 -1.320668 2 W 2 1.534 1.100 0.093658 -0.008076 0.018038 3 C 3 1.925 1.100 -1.423545 -0.023923 1.177923 4 C 4 1.925 1.100 -2.051288 0.010868 -0.125226 5 H 5 1.443 1.100 -1.706257 0.050498 -2.322924 6 O 6 1.750 1.100 0.460099 -1.931557 0.134179 7 H 7 1.443 1.100 1.213293 -2.261636 -0.363289 8 O 8 1.750 1.100 0.450149 1.923515 0.203977 9 H 9 1.443 1.100 0.912274 2.388068 -0.499006 10 O 10 1.750 1.100 2.074232 -0.055087 -0.141713 11 H 11 1.443 1.100 2.505924 0.797087 -0.048166 12 H 12 1.443 1.100 -3.142575 0.015605 -0.167798 13 H 13 1.443 1.100 -1.992165 -0.046394 2.102663 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432373979 A.U. after 16 cycles Convg = 0.8868D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23734605D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.15D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.02D+01 8.81D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.25D-01 1.64D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.89D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.58D-06 2.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.33D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.55D-10 2.00D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 2.00D-12 1.96D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065249 -0.000147112 -0.000047808 2 74 -0.000012099 0.000053871 0.000025051 3 6 -0.000080863 0.000017465 -0.000065663 4 6 -0.000004713 -0.000108504 -0.000098824 5 1 0.000047862 -0.000094176 -0.000042202 6 8 0.000167067 0.000068689 0.000212648 7 1 0.000050033 0.000050794 0.000153523 8 8 -0.000141341 0.000069450 -0.000125694 9 1 -0.000031389 0.000014224 -0.000002682 10 8 0.000022026 0.000115791 0.000123210 11 1 -0.000018727 0.000035651 -0.000028593 12 1 -0.000005091 -0.000079285 -0.000069540 13 1 -0.000058016 0.000003142 -0.000033427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212648 RMS 0.000083661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 1.03D-06 DEPred=-5.12D-07 R=-2.00D+00 Trust test=-2.00D+00 RLast= 3.68D-02 DXMaxT set to 3.96D-01 ITU= -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.72225. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87398 0.00007 -0.00064 0.00000 -0.00064 -2.87462 Y1 0.09723 -0.00015 0.00035 0.00000 0.00035 0.09759 Z1 -2.16703 -0.00005 -0.00032 0.00000 -0.00032 -2.16735 X2 0.06083 -0.00001 -0.00166 0.00000 -0.00166 0.05917 Y2 0.11850 0.00005 0.00111 0.00000 0.00111 0.11962 Z2 -0.01193 0.00003 0.00066 0.00000 0.00066 -0.01128 X3 -2.48118 -0.00008 -0.00271 0.00000 -0.00271 -2.48389 Y3 -0.06014 0.00002 0.00001 0.00000 0.00001 -0.06013 Z3 2.54378 -0.00007 0.00000 0.00000 0.00000 2.54378 X4 -3.98937 0.00000 -0.00154 0.00000 -0.00154 -3.99091 Y4 -0.03781 -0.00011 -0.00050 0.00000 -0.00050 -0.03831 Z4 0.26326 -0.00010 -0.00073 0.00000 -0.00073 0.26254 X5 -3.90557 0.00005 0.00014 0.00000 0.00014 -3.90543 Y5 0.09056 -0.00009 -0.00019 0.00000 -0.00019 0.09037 Z5 -3.93853 -0.00004 -0.00077 0.00000 -0.00077 -3.93930 X6 0.94510 0.00017 0.00034 0.00000 0.00034 0.94544 Y6 -3.48027 0.00007 0.00211 0.00000 0.00211 -3.47816 Z6 0.07001 0.00021 0.00379 0.00000 0.00379 0.07381 X7 2.25669 0.00005 0.00487 0.00000 0.00487 2.26157 Y7 -4.03027 0.00005 0.00446 0.00000 0.00446 -4.02582 Z7 -1.05955 0.00015 0.00936 0.00000 0.00936 -1.05019 X8 0.60481 -0.00014 0.00146 0.00000 0.00146 0.60627 Y8 3.79473 0.00007 -0.00040 0.00000 -0.00040 3.79433 Z8 0.28893 -0.00013 0.00447 0.00000 0.00447 0.29340 X9 1.24981 -0.00003 0.00830 0.00000 0.00830 1.25811 Y9 4.72047 0.00001 0.00163 0.00000 0.00163 4.72210 Z9 -1.13412 0.00000 0.00917 0.00000 0.00917 -1.12495 X10 3.72909 0.00002 -0.00248 0.00000 -0.00248 3.72662 Y10 0.21010 0.00012 -0.00140 0.00000 -0.00140 0.20870 Z10 -0.81355 0.00012 -0.00652 0.00000 -0.00652 -0.82008 X11 4.48531 -0.00002 -0.00016 0.00000 -0.00016 4.48515 Y11 1.85661 0.00004 -0.00215 0.00000 -0.00215 1.85446 Z11 -0.72873 -0.00003 -0.01641 0.00000 -0.01641 -0.74515 X12 -6.04187 -0.00001 -0.00158 0.00000 -0.00158 -6.04345 Y12 -0.12690 -0.00008 -0.00241 0.00000 -0.00241 -0.12931 Z12 0.45994 -0.00007 -0.00183 0.00000 -0.00183 0.45811 X13 -3.30798 -0.00006 -0.00433 0.00000 -0.00433 -3.31231 Y13 -0.16330 0.00000 -0.00263 0.00000 -0.00263 -0.16594 Z13 4.41887 -0.00003 -0.00085 0.00000 -0.00085 4.41802 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.016414 0.001800 NO RMS Displacement 0.004258 0.001200 NO Predicted change in Energy=-1.086084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521184 0.051642 -1.146913 2 74 0 0.031314 0.063300 -0.005968 3 6 0 -1.314419 -0.031821 1.346112 4 6 0 -2.111901 -0.020271 0.138929 5 1 0 -2.066665 0.047822 -2.084588 6 8 0 0.500305 -1.840561 0.039056 7 1 0 1.196770 -2.130371 -0.555737 8 8 0 0.320823 2.007874 0.155260 9 1 0 0.665763 2.498828 -0.595297 10 8 0 1.972040 0.110440 -0.433968 11 1 0 2.373440 0.981338 -0.394314 12 1 0 -3.198057 -0.068426 0.242420 13 1 0 -1.752801 -0.087810 2.337915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926692 0.000000 3 C 2.502977 1.910017 0.000000 4 C 1.416865 2.149732 1.446860 0.000000 5 H 1.084803 2.953373 3.513107 2.225019 0.000000 6 O 3.012204 1.961292 2.876310 3.185444 3.829515 7 H 3.535244 2.544155 3.785104 3.985271 4.210928 8 O 2.985882 1.972607 2.872717 3.167300 3.815602 9 H 3.328023 2.584886 3.754248 3.821042 3.961260 10 O 3.565721 1.987920 3.740286 4.125999 4.363439 11 H 4.074167 2.545420 4.201890 4.626646 4.841797 12 H 2.180955 3.241587 2.183477 1.092138 2.590082 13 H 3.495300 2.949523 1.085811 2.229138 4.435700 6 7 8 9 10 6 O 0.000000 7 H 0.960642 0.000000 8 O 3.854370 4.289274 0.000000 9 H 4.388631 4.659723 0.960914 0.000000 10 O 2.489209 2.374259 2.583401 2.727047 0.000000 11 H 3.414610 3.330667 2.359882 2.293323 0.959770 12 H 4.106056 4.919672 4.086703 4.713987 5.217221 13 H 3.665157 4.609256 3.668214 4.598248 4.647265 11 12 13 11 H 0.000000 12 H 5.705174 0.000000 13 H 5.063005 2.545632 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290131 0.039961 -1.321845 2 74 0 0.093417 -0.007873 0.018174 3 6 0 -1.425060 -0.023623 1.176684 4 6 0 -2.051313 0.011117 -0.127158 5 1 0 -1.703985 0.050691 -2.324544 6 8 0 0.459814 -1.931010 0.136354 7 1 0 1.215221 -2.260256 -0.357396 8 8 0 0.451931 1.922714 0.206539 9 1 0 0.918000 2.387994 -0.493210 10 8 0 2.074087 -0.057082 -0.144142 11 1 0 2.507982 0.794393 -0.055350 12 1 0 -3.142563 0.015300 -0.170996 13 1 0 -1.995129 -0.047203 2.100508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8108371 2.0476190 1.5419248 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0904238992 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0838501838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290131 0.039961 -1.321845 2 W 2 1.534 1.100 0.093417 -0.007873 0.018174 3 C 3 1.925 1.100 -1.425060 -0.023623 1.176684 4 C 4 1.925 1.100 -2.051313 0.011117 -0.127158 5 H 5 1.443 1.100 -1.703985 0.050691 -2.324544 6 O 6 1.750 1.100 0.459814 -1.931010 0.136354 7 H 7 1.443 1.100 1.215221 -2.260256 -0.357396 8 O 8 1.750 1.100 0.451931 1.922714 0.206539 9 H 9 1.443 1.100 0.918000 2.387994 -0.493210 10 O 10 1.750 1.100 2.074087 -0.057082 -0.144142 11 H 11 1.443 1.100 2.507982 0.794393 -0.055350 12 H 12 1.443 1.100 -3.142563 0.015300 -0.170996 13 H 13 1.443 1.100 -1.995129 -0.047203 2.100508 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432375217 A.U. after 15 cycles Convg = 0.9513D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23849229D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.24D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054693 -0.000130379 -0.000068652 2 74 -0.000008909 0.000073910 0.000025990 3 6 -0.000054205 0.000000000 -0.000054810 4 6 0.000001938 -0.000105826 -0.000097195 5 1 0.000050376 -0.000099488 -0.000038981 6 8 -0.000193336 0.000167816 0.000480154 7 1 0.000397259 -0.000100749 -0.000159082 8 8 -0.000208016 0.000025860 -0.000079612 9 1 -0.000022034 0.000054332 -0.000083375 10 8 0.000031943 0.000081349 0.000129508 11 1 -0.000006756 0.000081325 0.000033207 12 1 0.000002048 -0.000070399 -0.000062013 13 1 -0.000045001 0.000022249 -0.000025139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480154 RMS 0.000130642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00226 0.00375 0.00448 0.00775 0.01118 Eigenvalues --- 0.01211 0.01714 0.01828 0.01972 0.02828 Eigenvalues --- 0.03047 0.03368 0.03907 0.06102 0.06485 Eigenvalues --- 0.09522 0.10149 0.14150 0.15164 0.15680 Eigenvalues --- 0.19617 0.20529 0.30662 0.34884 0.42395 Eigenvalues --- 0.43332 0.62085 0.99560 1.03684 1.08883 Eigenvalues --- 1.11627 1.18029 1.24176 RFO step: Lambda=-8.83491421D-07 EMin= 2.26305554D-03 Quintic linear search produced a step of 0.14026. TrRot= -0.000489 -0.000028 -0.000246 -0.000038 0.000060 -0.000038 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87462 0.00005 0.00003 -0.00087 -0.00145 -2.87607 Y1 0.09759 -0.00013 -0.00002 0.00115 0.00132 0.09891 Z1 -2.16735 -0.00007 0.00002 -0.00034 -0.00039 -2.16775 X2 0.05917 -0.00001 0.00009 -0.00078 -0.00117 0.05800 Y2 0.11962 0.00007 -0.00006 0.00063 0.00054 0.12016 Z2 -0.01128 0.00003 -0.00004 -0.00026 -0.00054 -0.01182 X3 -2.48389 -0.00005 0.00015 -0.00052 -0.00071 -2.48460 Y3 -0.06013 0.00000 0.00000 -0.00071 -0.00055 -0.06069 Z3 2.54378 -0.00005 0.00000 -0.00031 -0.00041 2.54337 X4 -3.99091 0.00000 0.00008 -0.00061 -0.00101 -3.99192 Y4 -0.03831 -0.00011 0.00003 -0.00014 0.00016 -0.03814 Z4 0.26254 -0.00010 0.00004 -0.00044 -0.00040 0.26213 X5 -3.90543 0.00005 -0.00001 -0.00072 -0.00144 -3.90687 Y5 0.09037 -0.00010 0.00001 0.00136 0.00164 0.09201 Z5 -3.93930 -0.00004 0.00004 -0.00042 -0.00039 -3.93969 X6 0.94544 -0.00019 -0.00002 -0.00021 -0.00098 0.94446 Y6 -3.47816 0.00017 -0.00011 0.00066 0.00044 -3.47771 Z6 0.07381 0.00048 -0.00020 0.00124 0.00074 0.07454 X7 2.26157 0.00040 -0.00026 0.00714 0.00602 2.26759 Y7 -4.02582 -0.00010 -0.00024 0.00340 0.00296 -4.02286 Z7 -1.05019 -0.00016 -0.00050 0.00734 0.00645 -1.04374 X8 0.60627 -0.00021 -0.00008 0.00027 0.00001 0.60628 Y8 3.79433 0.00003 0.00002 -0.00016 -0.00021 3.79412 Z8 0.29340 -0.00008 -0.00024 0.00087 0.00035 0.29375 X9 1.25811 -0.00002 -0.00045 0.00370 0.00305 1.26116 Y9 4.72210 0.00005 -0.00009 0.00100 0.00079 4.72289 Z9 -1.12495 -0.00008 -0.00049 0.00308 0.00226 -1.12268 X10 3.72662 0.00003 0.00013 -0.00072 -0.00111 3.72550 Y10 0.20870 0.00008 0.00008 -0.00151 -0.00174 0.20696 Z10 -0.82008 0.00013 0.00035 -0.00231 -0.00243 -0.82251 X11 4.48515 -0.00001 0.00001 0.00067 0.00029 4.48544 Y11 1.85446 0.00008 0.00012 -0.00201 -0.00226 1.85221 Z11 -0.74515 0.00003 0.00089 -0.00514 -0.00477 -0.74991 X12 -6.04345 0.00000 0.00009 -0.00054 -0.00093 -6.04438 Y12 -0.12931 -0.00007 0.00013 -0.00115 -0.00060 -0.12990 Z12 0.45811 -0.00006 0.00010 -0.00023 -0.00001 0.45809 X13 -3.31231 -0.00005 0.00023 -0.00057 -0.00057 -3.31288 Y13 -0.16594 0.00002 0.00014 -0.00285 -0.00249 -0.16843 Z13 4.41802 -0.00003 0.00005 -0.00045 -0.00045 4.41757 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.006449 0.001800 NO RMS Displacement 0.002041 0.001200 NO Predicted change in Energy=-1.305872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521950 0.052341 -1.147122 2 74 0 0.030694 0.063585 -0.006255 3 6 0 -1.314795 -0.032114 1.345896 4 6 0 -2.112433 -0.020185 0.138715 5 1 0 -2.067428 0.048688 -2.084792 6 8 0 0.499788 -1.840326 0.039446 7 1 0 1.199955 -2.128806 -0.552324 8 8 0 0.320828 2.007764 0.155444 9 1 0 0.667376 2.499244 -0.594098 10 8 0 1.971451 0.109517 -0.435255 11 1 0 2.373592 0.980145 -0.396836 12 1 0 -3.198547 -0.068742 0.242413 13 1 0 -1.753103 -0.089128 2.337676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926761 0.000000 3 C 2.503035 1.909924 0.000000 4 C 1.416794 2.149658 1.446947 0.000000 5 H 1.084797 2.953414 3.513204 2.225028 0.000000 6 O 3.012898 1.961381 2.875614 3.185352 3.830321 7 H 3.538355 2.544001 3.784617 3.986946 4.214942 8 O 2.985999 1.972349 2.872898 3.167589 3.815810 9 H 3.329613 2.585220 3.755043 3.822548 3.963148 10 O 3.565653 1.988137 3.740585 4.126061 4.363166 11 H 4.074187 2.545939 4.203092 4.627299 4.841432 12 H 2.180928 3.241504 2.183469 1.092133 2.590194 13 H 3.495320 2.949452 1.085814 2.229193 4.435765 6 7 8 9 10 6 O 0.000000 7 H 0.961066 0.000000 8 O 3.853996 4.287775 0.000000 9 H 4.388774 4.658780 0.960969 0.000000 10 O 2.488579 2.370443 2.583955 2.727020 0.000000 11 H 3.414168 3.326736 2.361112 2.292978 0.959784 12 H 4.105775 4.921615 4.087230 4.715895 5.217269 13 H 3.663888 4.607922 3.668826 4.599314 4.647678 11 12 13 11 H 0.000000 12 H 5.705921 0.000000 13 H 5.064633 2.545555 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290181 0.040858 -1.322026 2 74 0 0.093313 -0.007714 0.018120 3 6 0 -1.425129 -0.024993 1.176500 4 6 0 -2.051332 0.010618 -0.127439 5 1 0 -1.703879 0.052145 -2.324778 6 8 0 0.460173 -1.930865 0.136097 7 1 0 1.219056 -2.258495 -0.354213 8 8 0 0.451860 1.922450 0.208037 9 1 0 0.919399 2.388649 -0.490193 10 8 0 2.074128 -0.057576 -0.144905 11 1 0 2.508686 0.793643 -0.056753 12 1 0 -3.142582 0.014153 -0.171224 13 1 0 -1.995303 -0.050193 2.100221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8111571 2.0473460 1.5419432 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0871531601 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0805803313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290181 0.040858 -1.322026 2 W 2 1.534 1.100 0.093313 -0.007714 0.018120 3 C 3 1.925 1.100 -1.425129 -0.024993 1.176500 4 C 4 1.925 1.100 -2.051332 0.010618 -0.127439 5 H 5 1.443 1.100 -1.703879 0.052145 -2.324778 6 O 6 1.750 1.100 0.460173 -1.930865 0.136097 7 H 7 1.443 1.100 1.219056 -2.258495 -0.354213 8 O 8 1.750 1.100 0.451860 1.922450 0.208037 9 H 9 1.443 1.100 0.919399 2.388649 -0.490193 10 O 10 1.750 1.100 2.074128 -0.057576 -0.144905 11 H 11 1.443 1.100 2.508686 0.793643 -0.056753 12 H 12 1.443 1.100 -3.142582 0.014153 -0.171224 13 H 13 1.443 1.100 -1.995303 -0.050193 2.100221 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432374996 A.U. after 16 cycles Convg = 0.6091D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23856764D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.53D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.98D-12 1.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.67D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063328 -0.000150774 -0.000070239 2 74 -0.000002072 0.000041542 0.000025869 3 6 -0.000065931 0.000019580 -0.000050684 4 6 -0.000002366 -0.000106117 -0.000093477 5 1 0.000046764 -0.000101129 -0.000038887 6 8 0.000151603 0.000055768 0.000199905 7 1 0.000056450 0.000026116 0.000094959 8 8 -0.000157954 0.000062154 -0.000115822 9 1 -0.000053603 0.000008291 -0.000043394 10 8 0.000027806 0.000128290 0.000140835 11 1 -0.000015658 0.000059158 0.000040324 12 1 -0.000001495 -0.000068180 -0.000060800 13 1 -0.000046872 0.000025300 -0.000028589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199905 RMS 0.000080978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 2.20D-07 DEPred=-1.31D-07 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.27D-02 DXMaxT set to 1.98D-01 ITU= -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 1 ITU= 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.76139. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87607 0.00006 0.00110 0.00000 0.00110 -2.87497 Y1 0.09891 -0.00015 -0.00101 0.00000 -0.00101 0.09790 Z1 -2.16775 -0.00007 0.00030 0.00000 0.00030 -2.16745 X2 0.05800 0.00000 0.00089 0.00000 0.00089 0.05889 Y2 0.12016 0.00004 -0.00041 0.00000 -0.00041 0.11975 Z2 -0.01182 0.00003 0.00041 0.00000 0.00041 -0.01141 X3 -2.48460 -0.00007 0.00054 0.00000 0.00054 -2.48406 Y3 -0.06069 0.00002 0.00042 0.00000 0.00042 -0.06027 Z3 2.54337 -0.00005 0.00031 0.00000 0.00031 2.54369 X4 -3.99192 0.00000 0.00077 0.00000 0.00077 -3.99115 Y4 -0.03814 -0.00011 -0.00012 0.00000 -0.00012 -0.03827 Z4 0.26213 -0.00009 0.00031 0.00000 0.00031 0.26244 X5 -3.90687 0.00005 0.00110 0.00000 0.00110 -3.90577 Y5 0.09201 -0.00010 -0.00125 0.00000 -0.00125 0.09076 Z5 -3.93969 -0.00004 0.00029 0.00000 0.00029 -3.93939 X6 0.94446 0.00015 0.00074 0.00000 0.00074 0.94521 Y6 -3.47771 0.00006 -0.00034 0.00000 -0.00034 -3.47805 Z6 0.07454 0.00020 -0.00056 0.00000 -0.00056 0.07398 X7 2.26759 0.00006 -0.00458 0.00000 -0.00458 2.26300 Y7 -4.02286 0.00003 -0.00225 0.00000 -0.00225 -4.02511 Z7 -1.04374 0.00009 -0.00491 0.00000 -0.00491 -1.04865 X8 0.60628 -0.00016 -0.00001 0.00000 -0.00001 0.60627 Y8 3.79412 0.00006 0.00016 0.00000 0.00016 3.79428 Z8 0.29375 -0.00012 -0.00026 0.00000 -0.00026 0.29348 X9 1.26116 -0.00005 -0.00232 0.00000 -0.00232 1.25884 Y9 4.72289 0.00001 -0.00060 0.00000 -0.00060 4.72229 Z9 -1.12268 -0.00004 -0.00172 0.00000 -0.00172 -1.12441 X10 3.72550 0.00003 0.00085 0.00000 0.00085 3.72635 Y10 0.20696 0.00013 0.00133 0.00000 0.00133 0.20829 Z10 -0.82251 0.00014 0.00185 0.00000 0.00185 -0.82066 X11 4.48544 -0.00002 -0.00022 0.00000 -0.00022 4.48522 Y11 1.85221 0.00006 0.00172 0.00000 0.00172 1.85392 Z11 -0.74991 0.00004 0.00363 0.00000 0.00363 -0.74628 X12 -6.04438 0.00000 0.00070 0.00000 0.00070 -6.04367 Y12 -0.12990 -0.00007 0.00045 0.00000 0.00045 -0.12945 Z12 0.45809 -0.00006 0.00001 0.00000 0.00001 0.45810 X13 -3.31288 -0.00005 0.00043 0.00000 0.00043 -3.31245 Y13 -0.16843 0.00003 0.00190 0.00000 0.00190 -0.16653 Z13 4.41757 -0.00003 0.00034 0.00000 0.00034 4.41791 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004910 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-6.415763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521367 0.051809 -1.146963 2 74 0 0.031166 0.063368 -0.006036 3 6 0 -1.314509 -0.031891 1.346061 4 6 0 -2.112028 -0.020250 0.138877 5 1 0 -2.066847 0.048028 -2.084636 6 8 0 0.500181 -1.840505 0.039149 7 1 0 1.197530 -2.129998 -0.554922 8 8 0 0.320825 2.007848 0.155304 9 1 0 0.666148 2.498927 -0.595011 10 8 0 1.971900 0.110220 -0.434275 11 1 0 2.373476 0.981053 -0.394916 12 1 0 -3.198174 -0.068502 0.242418 13 1 0 -1.752873 -0.088125 2.337858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926709 0.000000 3 C 2.502991 1.909995 0.000000 4 C 1.416848 2.149715 1.446881 0.000000 5 H 1.084801 2.953383 3.513130 2.225021 0.000000 6 O 3.012370 1.961313 2.876144 3.185422 3.829707 7 H 3.535986 2.544117 3.784987 3.985670 4.211885 8 O 2.985910 1.972546 2.872760 3.167369 3.815652 9 H 3.328402 2.584965 3.754437 3.821402 3.961710 10 O 3.565704 1.987971 3.740357 4.126014 4.363374 11 H 4.074171 2.545543 4.202177 4.626801 4.841710 12 H 2.180949 3.241567 2.183475 1.092136 2.590109 13 H 3.495305 2.949506 1.085812 2.229151 4.435716 6 7 8 9 10 6 O 0.000000 7 H 0.960740 0.000000 8 O 3.854281 4.288916 0.000000 9 H 4.388665 4.659498 0.960926 0.000000 10 O 2.489059 2.373348 2.583533 2.727040 0.000000 11 H 3.414504 3.329728 2.360175 2.293240 0.959773 12 H 4.105989 4.920136 4.086829 4.714442 5.217233 13 H 3.664854 4.608937 3.668360 4.598502 4.647364 11 12 13 11 H 0.000000 12 H 5.705352 0.000000 13 H 5.063393 2.545614 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290143 0.040175 -1.321888 2 74 0 0.093392 -0.007835 0.018161 3 6 0 -1.425077 -0.023950 1.176640 4 6 0 -2.051318 0.010997 -0.127225 5 1 0 -1.703960 0.051038 -2.324600 6 8 0 0.459900 -1.930975 0.136293 7 1 0 1.216136 -2.259836 -0.356636 8 8 0 0.451914 1.922651 0.206896 9 1 0 0.918334 2.388151 -0.492490 10 8 0 2.074097 -0.057200 -0.144324 11 1 0 2.508150 0.794214 -0.055684 12 1 0 -3.142567 0.015026 -0.171050 13 1 0 -1.995171 -0.047916 2.100440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8109137 2.0475540 1.5419292 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0896642525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0830907498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290143 0.040175 -1.321888 2 W 2 1.534 1.100 0.093392 -0.007835 0.018161 3 C 3 1.925 1.100 -1.425077 -0.023950 1.176640 4 C 4 1.925 1.100 -2.051318 0.010997 -0.127225 5 H 5 1.443 1.100 -1.703960 0.051038 -2.324600 6 O 6 1.750 1.100 0.459900 -1.930975 0.136293 7 H 7 1.443 1.100 1.216136 -2.259836 -0.356636 8 O 8 1.750 1.100 0.451914 1.922651 0.206896 9 H 9 1.443 1.100 0.918334 2.388151 -0.492490 10 O 10 1.750 1.100 2.074097 -0.057200 -0.144324 11 H 11 1.443 1.100 2.508150 0.794214 -0.055684 12 H 12 1.443 1.100 -3.142567 0.015026 -0.171050 13 H 13 1.443 1.100 -1.995171 -0.047916 2.100440 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432375241 A.U. after 15 cycles Convg = 0.7782D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23851354D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056362 -0.000135219 -0.000069028 2 74 -0.000007053 0.000066222 0.000026604 3 6 -0.000056595 0.000004554 -0.000053930 4 6 0.000000857 -0.000105880 -0.000096843 5 1 0.000049508 -0.000099866 -0.000038976 6 8 -0.000113017 0.000141686 0.000414392 7 1 0.000317876 -0.000071022 -0.000099531 8 8 -0.000196355 0.000034316 -0.000088055 9 1 -0.000029392 0.000043514 -0.000074111 10 8 0.000030903 0.000092361 0.000132180 11 1 -0.000008791 0.000076211 0.000034913 12 1 0.000001184 -0.000069854 -0.000061733 13 1 -0.000045486 0.000022978 -0.000025883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414392 RMS 0.000112587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00230 0.00376 0.00449 0.00775 0.01118 Eigenvalues --- 0.01213 0.01714 0.01828 0.01972 0.02828 Eigenvalues --- 0.03047 0.03368 0.03905 0.06103 0.06485 Eigenvalues --- 0.09522 0.10148 0.14147 0.15165 0.15680 Eigenvalues --- 0.19616 0.20529 0.30657 0.34883 0.42396 Eigenvalues --- 0.43331 0.62086 0.99559 1.03657 1.08868 Eigenvalues --- 1.11596 1.18030 1.24177 RFO step: Lambda=-2.95313961D-07 EMin= 2.29552093D-03 Quintic linear search produced a step of 0.13664. TrRot= -0.000157 -0.000008 -0.000091 -0.000015 0.000010 -0.000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87497 0.00006 -0.00005 -0.00034 -0.00056 -2.87553 Y1 0.09790 -0.00014 0.00004 0.00065 0.00078 0.09868 Z1 -2.16745 -0.00007 -0.00001 -0.00011 -0.00018 -2.16763 X2 0.05889 -0.00001 -0.00004 -0.00017 -0.00036 0.05853 Y2 0.11975 0.00007 0.00002 0.00029 0.00030 0.12005 Z2 -0.01141 0.00003 -0.00002 -0.00019 -0.00030 -0.01171 X3 -2.48406 -0.00006 -0.00002 0.00012 -0.00004 -2.48410 Y3 -0.06027 0.00000 -0.00002 -0.00048 -0.00043 -0.06069 Z3 2.54369 -0.00005 -0.00001 -0.00015 -0.00023 2.54346 X4 -3.99115 0.00000 -0.00003 -0.00009 -0.00028 -3.99143 Y4 -0.03827 -0.00011 0.00001 -0.00003 0.00009 -0.03818 Z4 0.26244 -0.00010 -0.00001 -0.00011 -0.00017 0.26227 X5 -3.90577 0.00005 -0.00005 -0.00036 -0.00060 -3.90638 Y5 0.09076 -0.00010 0.00005 0.00099 0.00115 0.09191 Z5 -3.93939 -0.00004 -0.00001 -0.00009 -0.00015 -3.93955 X6 0.94521 -0.00011 -0.00003 -0.00034 -0.00064 0.94457 Y6 -3.47805 0.00014 0.00001 0.00008 0.00006 -3.47800 Z6 0.07398 0.00041 0.00002 0.00048 0.00040 0.07438 X7 2.26300 0.00032 0.00020 0.00226 0.00217 2.26517 Y7 -4.02511 -0.00007 0.00010 0.00084 0.00086 -4.02426 Z7 -1.04865 -0.00010 0.00021 0.00224 0.00234 -1.04631 X8 0.60627 -0.00020 0.00000 -0.00019 -0.00023 0.60604 Y8 3.79428 0.00003 -0.00001 0.00012 0.00008 3.79436 Z8 0.29348 -0.00009 0.00001 -0.00023 -0.00031 0.29317 X9 1.25884 -0.00003 0.00010 0.00047 0.00055 1.25939 Y9 4.72229 0.00004 0.00003 0.00062 0.00060 4.72289 Z9 -1.12441 -0.00007 0.00007 0.00031 0.00028 -1.12413 X10 3.72635 0.00003 -0.00004 -0.00004 -0.00023 3.72612 Y10 0.20829 0.00009 -0.00006 -0.00065 -0.00083 0.20746 Z10 -0.82066 0.00013 -0.00008 -0.00027 -0.00048 -0.82114 X11 4.48522 -0.00001 0.00001 0.00033 0.00024 4.48546 Y11 1.85392 0.00008 -0.00007 -0.00076 -0.00098 1.85295 Z11 -0.74628 0.00003 -0.00016 -0.00084 -0.00113 -0.74741 X12 -6.04367 0.00000 -0.00003 -0.00004 -0.00023 -6.04390 Y12 -0.12945 -0.00007 -0.00002 -0.00036 -0.00020 -0.12965 Z12 0.45810 -0.00006 0.00000 0.00014 0.00011 0.45821 X13 -3.31245 -0.00005 -0.00002 0.00035 0.00021 -3.31224 Y13 -0.16653 0.00002 -0.00008 -0.00149 -0.00148 -0.16801 Z13 4.41791 -0.00003 -0.00001 -0.00010 -0.00017 4.41774 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-1.832117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521665 0.052220 -1.147060 2 74 0 0.030974 0.063525 -0.006196 3 6 0 -1.314528 -0.032118 1.345941 4 6 0 -2.112174 -0.020202 0.138787 5 1 0 -2.067165 0.048638 -2.084718 6 8 0 0.499844 -1.840476 0.039362 7 1 0 1.198677 -2.129544 -0.553683 8 8 0 0.320702 2.007891 0.155139 9 1 0 0.666439 2.499244 -0.594862 10 8 0 1.971777 0.109782 -0.434529 11 1 0 2.373601 0.980537 -0.395514 12 1 0 -3.198294 -0.068610 0.242475 13 1 0 -1.752761 -0.088906 2.337766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926756 0.000000 3 C 2.503013 1.909921 0.000000 4 C 1.416810 2.149678 1.446928 0.000000 5 H 1.084797 2.953415 3.513176 2.225026 0.000000 6 O 3.012705 1.961411 2.875631 3.185266 3.830144 7 H 3.537294 2.544174 3.784701 3.986298 4.213581 8 O 2.985747 1.972443 2.872912 3.167383 3.815434 9 H 3.328760 2.585164 3.754829 3.821851 3.962036 10 O 3.565831 1.988045 3.740322 4.126044 4.363475 11 H 4.074272 2.545659 4.202432 4.627001 4.841719 12 H 2.180939 3.241523 2.183470 1.092131 2.590179 13 H 3.495331 2.949425 1.085813 2.229216 4.435778 6 7 8 9 10 6 O 0.000000 7 H 0.961057 0.000000 8 O 3.854274 4.288547 0.000000 9 H 4.388982 4.659470 0.960970 0.000000 10 O 2.488909 2.372017 2.583907 2.727479 0.000000 11 H 3.414410 3.328374 2.360735 2.293603 0.959791 12 H 4.105726 4.920840 4.086908 4.714994 5.217259 13 H 3.663999 4.608218 3.668742 4.599060 4.647287 11 12 13 11 H 0.000000 12 H 5.705589 0.000000 13 H 5.063733 2.545628 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290266 0.040866 -1.321867 2 74 0 0.093378 -0.007756 0.018115 3 6 0 -1.424941 -0.024885 1.176655 4 6 0 -2.051304 0.010771 -0.127185 5 1 0 -1.704099 0.052264 -2.324562 6 8 0 0.459910 -1.931015 0.135859 7 1 0 1.217535 -2.259232 -0.355982 8 8 0 0.451737 1.922582 0.207595 9 1 0 0.918482 2.388663 -0.491248 10 8 0 2.074140 -0.057425 -0.144473 11 1 0 2.508381 0.793911 -0.055815 12 1 0 -3.142555 0.014533 -0.170858 13 1 0 -1.994931 -0.049831 2.100494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8109100 2.0475215 1.5419194 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0863995783 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0798263034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290266 0.040866 -1.321867 2 W 2 1.534 1.100 0.093378 -0.007756 0.018115 3 C 3 1.925 1.100 -1.424941 -0.024885 1.176655 4 C 4 1.925 1.100 -2.051304 0.010771 -0.127185 5 H 5 1.443 1.100 -1.704099 0.052264 -2.324562 6 O 6 1.750 1.100 0.459910 -1.931015 0.135859 7 H 7 1.443 1.100 1.217535 -2.259232 -0.355982 8 O 8 1.750 1.100 0.451737 1.922582 0.207595 9 H 9 1.443 1.100 0.918482 2.388663 -0.491248 10 O 10 1.750 1.100 2.074140 -0.057425 -0.144473 11 H 11 1.443 1.100 2.508381 0.793911 -0.055815 12 H 12 1.443 1.100 -3.142555 0.014533 -0.170858 13 H 13 1.443 1.100 -1.994931 -0.049831 2.100494 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432374567 A.U. after 14 cycles Convg = 0.9534D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23828407D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.53D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.67D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062294 -0.000150680 -0.000065497 2 74 -0.000004619 0.000038935 0.000025339 3 6 -0.000069114 0.000021552 -0.000052381 4 6 -0.000002942 -0.000106173 -0.000093934 5 1 0.000046436 -0.000101035 -0.000039478 6 8 0.000142260 0.000060704 0.000204664 7 1 0.000070440 0.000025807 0.000095705 8 8 -0.000156475 0.000059623 -0.000113403 9 1 -0.000048917 0.000010078 -0.000041802 10 8 0.000027028 0.000128114 0.000138242 11 1 -0.000015012 0.000058452 0.000033109 12 1 -0.000002531 -0.000069222 -0.000061627 13 1 -0.000048850 0.000023845 -0.000028938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204664 RMS 0.000080732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 6.74D-07 DEPred=-1.83D-08 R=-3.68D+01 Trust test=-3.68D+01 RLast= 4.62D-03 DXMaxT set to 9.90D-02 ITU= -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 1 ITU= 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.90616. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87553 0.00006 0.00051 0.00000 0.00051 -2.87502 Y1 0.09868 -0.00015 -0.00070 0.00000 -0.00070 0.09798 Z1 -2.16763 -0.00007 0.00017 0.00000 0.00017 -2.16746 X2 0.05853 0.00000 0.00033 0.00000 0.00033 0.05886 Y2 0.12005 0.00004 -0.00027 0.00000 -0.00027 0.11978 Z2 -0.01171 0.00003 0.00027 0.00000 0.00027 -0.01144 X3 -2.48410 -0.00007 0.00003 0.00000 0.00003 -2.48407 Y3 -0.06069 0.00002 0.00039 0.00000 0.00039 -0.06031 Z3 2.54346 -0.00005 0.00020 0.00000 0.00020 2.54366 X4 -3.99143 0.00000 0.00025 0.00000 0.00025 -3.99118 Y4 -0.03818 -0.00011 -0.00008 0.00000 -0.00008 -0.03826 Z4 0.26227 -0.00009 0.00015 0.00000 0.00015 0.26242 X5 -3.90638 0.00005 0.00054 0.00000 0.00054 -3.90583 Y5 0.09191 -0.00010 -0.00104 0.00000 -0.00104 0.09087 Z5 -3.93955 -0.00004 0.00014 0.00000 0.00014 -3.93941 X6 0.94457 0.00014 0.00058 0.00000 0.00058 0.94515 Y6 -3.47800 0.00006 -0.00005 0.00000 -0.00005 -3.47805 Z6 0.07438 0.00020 -0.00036 0.00000 -0.00036 0.07402 X7 2.26517 0.00007 -0.00196 0.00000 -0.00196 2.26321 Y7 -4.02426 0.00003 -0.00078 0.00000 -0.00078 -4.02503 Z7 -1.04631 0.00010 -0.00212 0.00000 -0.00212 -1.04843 X8 0.60604 -0.00016 0.00021 0.00000 0.00021 0.60625 Y8 3.79436 0.00006 -0.00007 0.00000 -0.00007 3.79429 Z8 0.29317 -0.00011 0.00028 0.00000 0.00028 0.29345 X9 1.25939 -0.00005 -0.00050 0.00000 -0.00050 1.25889 Y9 4.72289 0.00001 -0.00054 0.00000 -0.00054 4.72234 Z9 -1.12413 -0.00004 -0.00025 0.00000 -0.00025 -1.12438 X10 3.72612 0.00003 0.00021 0.00000 0.00021 3.72633 Y10 0.20746 0.00013 0.00075 0.00000 0.00075 0.20821 Z10 -0.82114 0.00014 0.00044 0.00000 0.00044 -0.82071 X11 4.48546 -0.00002 -0.00021 0.00000 -0.00021 4.48524 Y11 1.85295 0.00006 0.00088 0.00000 0.00088 1.85383 Z11 -0.74741 0.00003 0.00102 0.00000 0.00102 -0.74639 X12 -6.04390 0.00000 0.00020 0.00000 0.00020 -6.04369 Y12 -0.12965 -0.00007 0.00019 0.00000 0.00019 -0.12947 Z12 0.45821 -0.00006 -0.00010 0.00000 -0.00010 0.45811 X13 -3.31224 -0.00005 -0.00019 0.00000 -0.00019 -3.31243 Y13 -0.16801 0.00002 0.00134 0.00000 0.00134 -0.16667 Z13 4.41774 -0.00003 0.00016 0.00000 0.00016 4.41789 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002122 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-6.913246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521395 0.051847 -1.146972 2 74 0 0.031148 0.063382 -0.006051 3 6 0 -1.314511 -0.031912 1.346049 4 6 0 -2.112042 -0.020246 0.138869 5 1 0 -2.066877 0.048086 -2.084644 6 8 0 0.500150 -1.840503 0.039169 7 1 0 1.197638 -2.129955 -0.554806 8 8 0 0.320813 2.007852 0.155288 9 1 0 0.666175 2.498957 -0.594997 10 8 0 1.971888 0.110179 -0.434299 11 1 0 2.373488 0.981005 -0.394972 12 1 0 -3.198185 -0.068512 0.242423 13 1 0 -1.752863 -0.088198 2.337849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926713 0.000000 3 C 2.502993 1.909988 0.000000 4 C 1.416845 2.149711 1.446885 0.000000 5 H 1.084801 2.953386 3.513134 2.225021 0.000000 6 O 3.012401 1.961322 2.876096 3.185407 3.829748 7 H 3.536108 2.544123 3.784960 3.985729 4.212045 8 O 2.985895 1.972536 2.872775 3.167370 3.815631 9 H 3.328436 2.584984 3.754474 3.821444 3.961741 10 O 3.565716 1.987978 3.740354 4.126017 4.363383 11 H 4.074181 2.545554 4.202201 4.626820 4.841711 12 H 2.180948 3.241563 2.183474 1.092136 2.590115 13 H 3.495307 2.949498 1.085812 2.229157 4.435722 6 7 8 9 10 6 O 0.000000 7 H 0.960770 0.000000 8 O 3.854280 4.288881 0.000000 9 H 4.388695 4.659495 0.960930 0.000000 10 O 2.489045 2.373223 2.583568 2.727081 0.000000 11 H 3.414495 3.329601 2.360228 2.293274 0.959775 12 H 4.105965 4.920202 4.086836 4.714494 5.217235 13 H 3.664774 4.608870 3.668396 4.598554 4.647357 11 12 13 11 H 0.000000 12 H 5.705375 0.000000 13 H 5.063425 2.545615 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290154 0.040240 -1.321886 2 74 0 0.093391 -0.007828 0.018157 3 6 0 -1.425064 -0.024038 1.176641 4 6 0 -2.051317 0.010976 -0.127221 5 1 0 -1.703973 0.051153 -2.324597 6 8 0 0.459901 -1.930979 0.136252 7 1 0 1.216267 -2.259779 -0.356575 8 8 0 0.451897 1.922644 0.206962 9 1 0 0.918348 2.388199 -0.492373 10 8 0 2.074101 -0.057221 -0.144338 11 1 0 2.508172 0.794185 -0.055697 12 1 0 -3.142566 0.014980 -0.171032 13 1 0 -1.995148 -0.048096 2.100445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8109134 2.0475509 1.5419283 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0893591831 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0827857018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290154 0.040240 -1.321886 2 W 2 1.534 1.100 0.093391 -0.007828 0.018157 3 C 3 1.925 1.100 -1.425064 -0.024038 1.176641 4 C 4 1.925 1.100 -2.051317 0.010976 -0.127221 5 H 5 1.443 1.100 -1.703973 0.051153 -2.324597 6 O 6 1.750 1.100 0.459901 -1.930979 0.136252 7 H 7 1.443 1.100 1.216267 -2.259779 -0.356575 8 O 8 1.750 1.100 0.451897 1.922644 0.206962 9 H 9 1.443 1.100 0.918348 2.388199 -0.492373 10 O 10 1.750 1.100 2.074101 -0.057221 -0.144338 11 H 11 1.443 1.100 2.508172 0.794185 -0.055697 12 H 12 1.443 1.100 -3.142566 0.014980 -0.171032 13 H 13 1.443 1.100 -1.995148 -0.048096 2.100445 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432375191 A.U. after 14 cycles Convg = 0.8624D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23849227D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.67D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056900 -0.000136662 -0.000068698 2 74 -0.000006802 0.000063688 0.000026500 3 6 -0.000057744 0.000006113 -0.000053788 4 6 0.000000492 -0.000105909 -0.000096606 5 1 0.000049224 -0.000099968 -0.000039013 6 8 -0.000089190 0.000134105 0.000394765 7 1 0.000294782 -0.000061960 -0.000081250 8 8 -0.000192625 0.000036683 -0.000090434 9 1 -0.000031219 0.000040382 -0.000071091 10 8 0.000030531 0.000095708 0.000132750 11 1 -0.000009371 0.000074553 0.000034744 12 1 0.000000831 -0.000069789 -0.000061726 13 1 -0.000045810 0.000023058 -0.000026154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394765 RMS 0.000107674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00230 0.00377 0.00449 0.00775 0.01119 Eigenvalues --- 0.01214 0.01714 0.01828 0.01972 0.02829 Eigenvalues --- 0.03047 0.03369 0.03905 0.06104 0.06485 Eigenvalues --- 0.09522 0.10148 0.14147 0.15165 0.15680 Eigenvalues --- 0.19616 0.20529 0.30656 0.34883 0.42395 Eigenvalues --- 0.43331 0.62085 0.99559 1.03648 1.08864 Eigenvalues --- 1.11585 1.18031 1.24178 RFO step: Lambda=-3.70308134D-07 EMin= 2.30466919D-03 Quintic linear search produced a step of -0.89698. TrRot= 0.000188 0.000044 0.000164 0.000021 -0.000045 0.000021 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87502 0.00006 0.00005 0.00050 0.00083 -2.87419 Y1 0.09798 -0.00014 -0.00007 -0.00041 -0.00055 0.09742 Z1 -2.16746 -0.00007 0.00002 0.00008 0.00013 -2.16733 X2 0.05886 -0.00001 0.00003 0.00052 0.00073 0.05959 Y2 0.11978 0.00006 -0.00003 0.00000 0.00002 0.11980 Z2 -0.01144 0.00003 0.00003 0.00005 0.00024 -0.01120 X3 -2.48407 -0.00006 0.00000 0.00063 0.00071 -2.48336 Y3 -0.06031 0.00001 0.00004 0.00006 0.00004 -0.06027 Z3 2.54366 -0.00005 0.00002 0.00005 0.00012 2.54379 X4 -3.99118 0.00000 0.00002 0.00053 0.00073 -3.99045 Y4 -0.03826 -0.00011 -0.00001 -0.00012 -0.00025 -0.03851 Z4 0.26242 -0.00010 0.00001 0.00009 0.00009 0.26252 X5 -3.90583 0.00005 0.00005 0.00060 0.00101 -3.90482 Y5 0.09087 -0.00010 -0.00010 -0.00068 -0.00090 0.08997 Z5 -3.93941 -0.00004 0.00001 0.00004 0.00004 -3.93937 X6 0.94515 -0.00009 0.00005 -0.00051 -0.00013 0.94502 Y6 -3.47805 0.00013 0.00000 -0.00046 -0.00038 -3.47843 Z6 0.07402 0.00039 -0.00003 0.00010 0.00028 0.07429 X7 2.26321 0.00029 -0.00018 -0.00418 -0.00396 2.25925 Y7 -4.02503 -0.00006 -0.00007 -0.00223 -0.00217 -4.02720 Z7 -1.04843 -0.00008 -0.00020 -0.00431 -0.00424 -1.05267 X8 0.60625 -0.00019 0.00002 -0.00083 -0.00079 0.60546 Y8 3.79429 0.00004 -0.00001 0.00045 0.00051 3.79480 Z8 0.29345 -0.00009 0.00003 -0.00063 -0.00042 0.29303 X9 1.25889 -0.00003 -0.00005 -0.00148 -0.00148 1.25741 Y9 4.72234 0.00004 -0.00005 0.00072 0.00077 4.72311 Z9 -1.12438 -0.00007 -0.00002 -0.00085 -0.00066 -1.12504 X10 3.72633 0.00003 0.00002 0.00056 0.00080 3.72713 Y10 0.20821 0.00010 0.00007 0.00049 0.00075 0.20896 Z10 -0.82071 0.00013 0.00004 0.00121 0.00159 -0.81912 X11 4.48524 -0.00001 -0.00002 -0.00008 0.00005 4.48529 Y11 1.85383 0.00007 0.00008 0.00081 0.00112 1.85495 Z11 -0.74639 0.00003 0.00010 0.00210 0.00256 -0.74383 X12 -6.04369 0.00000 0.00002 0.00054 0.00073 -6.04296 Y12 -0.12947 -0.00007 0.00002 0.00012 -0.00007 -0.12954 Z12 0.45811 -0.00006 -0.00001 0.00017 0.00005 0.45816 X13 -3.31243 -0.00005 -0.00002 0.00079 0.00076 -3.31167 Y13 -0.16667 0.00002 0.00012 0.00108 0.00111 -0.16556 Z13 4.41789 -0.00003 0.00001 0.00019 0.00022 4.41811 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004240 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-2.352477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520956 0.051555 -1.146902 2 74 0 0.031536 0.063394 -0.005926 3 6 0 -1.314137 -0.031893 1.346114 4 6 0 -2.111656 -0.020377 0.138917 5 1 0 -2.066339 0.047610 -2.084623 6 8 0 0.500083 -1.840704 0.039315 7 1 0 1.195544 -2.131102 -0.557050 8 8 0 0.320393 2.008120 0.155067 9 1 0 0.665391 2.499362 -0.595344 10 8 0 1.972311 0.110578 -0.433458 11 1 0 2.373514 0.981599 -0.393617 12 1 0 -3.197798 -0.068548 0.242450 13 1 0 -1.752458 -0.087611 2.337963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926706 0.000000 3 C 2.502971 1.909955 0.000000 4 C 1.416839 2.149714 1.446891 0.000000 5 H 1.084794 2.953356 3.513130 2.225041 0.000000 6 O 3.012034 1.961420 2.875919 3.185073 3.829277 7 H 3.534302 2.544497 3.785130 3.984608 4.209531 8 O 2.985605 1.972643 2.872618 3.167006 3.815273 9 H 3.328076 2.585175 3.754336 3.821023 3.961236 10 O 3.565866 1.987868 3.740042 4.125961 4.363600 11 H 4.074225 2.545243 4.201499 4.626478 4.841914 12 H 2.180946 3.241558 2.183483 1.092128 2.590166 13 H 3.495318 2.949450 1.085816 2.229203 4.435772 6 7 8 9 10 6 O 0.000000 7 H 0.961066 0.000000 8 O 3.854754 4.290240 0.000000 9 H 4.389338 4.660872 0.960968 0.000000 10 O 2.489672 2.375662 2.583769 2.727735 0.000000 11 H 3.415049 3.332151 2.360107 2.293901 0.959806 12 H 4.105621 4.918819 4.086301 4.713841 5.217180 13 H 3.664841 4.609520 3.667947 4.598121 4.646931 11 12 13 11 H 0.000000 12 H 5.704990 0.000000 13 H 5.062448 2.545692 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290162 0.040100 -1.321757 2 74 0 0.093500 -0.007859 0.018160 3 6 0 -1.424815 -0.023608 1.176778 4 6 0 -2.051220 0.011282 -0.127021 5 1 0 -1.704012 0.050830 -2.324449 6 8 0 0.459121 -1.931273 0.136340 7 1 0 1.213618 -2.261169 -0.359190 8 8 0 0.451733 1.922839 0.206292 9 1 0 0.917865 2.388376 -0.493320 10 8 0 2.074136 -0.057327 -0.143874 11 1 0 2.507960 0.794207 -0.054909 12 1 0 -3.142465 0.015627 -0.170714 13 1 0 -1.994735 -0.046886 2.100707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8103945 2.0478460 1.5419027 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0847769348 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0782026641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290162 0.040100 -1.321757 2 W 2 1.534 1.100 0.093500 -0.007859 0.018160 3 C 3 1.925 1.100 -1.424815 -0.023608 1.176778 4 C 4 1.925 1.100 -2.051220 0.011282 -0.127021 5 H 5 1.443 1.100 -1.704012 0.050830 -2.324449 6 O 6 1.750 1.100 0.459121 -1.931273 0.136340 7 H 7 1.443 1.100 1.213618 -2.261169 -0.359190 8 O 8 1.750 1.100 0.451733 1.922839 0.206292 9 H 9 1.443 1.100 0.917865 2.388376 -0.493320 10 O 10 1.750 1.100 2.074136 -0.057327 -0.143874 11 H 11 1.443 1.100 2.507960 0.794207 -0.054909 12 H 12 1.443 1.100 -3.142465 0.015627 -0.170714 13 H 13 1.443 1.100 -1.994735 -0.046886 2.100707 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432374459 A.U. after 14 cycles Convg = 0.8528D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23793806D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.24D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.33D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057847 -0.000147177 -0.000064541 2 74 -0.000004790 0.000030654 0.000023428 3 6 -0.000071566 0.000024043 -0.000052328 4 6 -0.000004712 -0.000105289 -0.000096008 5 1 0.000042512 -0.000093067 -0.000040993 6 8 0.000136873 0.000061140 0.000195248 7 1 0.000084523 0.000033447 0.000117524 8 8 -0.000154618 0.000057162 -0.000112165 9 1 -0.000045651 0.000014105 -0.000042257 10 8 0.000024262 0.000131199 0.000137549 11 1 -0.000013171 0.000050654 0.000026123 12 1 -0.000004123 -0.000070479 -0.000061222 13 1 -0.000047388 0.000013608 -0.000030359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195248 RMS 0.000080115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 7.81D-07 DEPred=-2.35D-07 R=-3.32D+00 Trust test=-3.32D+00 RLast= 7.47D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 0 ITU= -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.87112. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87419 0.00006 -0.00068 0.00000 -0.00068 -2.87487 Y1 0.09742 -0.00015 0.00042 0.00000 0.00042 0.09784 Z1 -2.16733 -0.00006 -0.00010 0.00000 -0.00010 -2.16743 X2 0.05959 0.00000 -0.00061 0.00000 -0.00061 0.05899 Y2 0.11980 0.00003 -0.00004 0.00000 -0.00004 0.11975 Z2 -0.01120 0.00002 -0.00018 0.00000 -0.00018 -0.01138 X3 -2.48336 -0.00007 -0.00061 0.00000 -0.00061 -2.48397 Y3 -0.06027 0.00002 0.00000 0.00000 0.00000 -0.06027 Z3 2.54379 -0.00005 -0.00009 0.00000 -0.00009 2.54370 X4 -3.99045 0.00000 -0.00061 0.00000 -0.00061 -3.99106 Y4 -0.03851 -0.00011 0.00021 0.00000 0.00021 -0.03830 Z4 0.26252 -0.00010 -0.00007 0.00000 -0.00007 0.26245 X5 -3.90482 0.00004 -0.00083 0.00000 -0.00083 -3.90565 Y5 0.08997 -0.00009 0.00069 0.00000 0.00069 0.09066 Z5 -3.93937 -0.00004 -0.00002 0.00000 -0.00002 -3.93939 X6 0.94502 0.00014 0.00016 0.00000 0.00016 0.94518 Y6 -3.47843 0.00006 0.00033 0.00000 0.00033 -3.47810 Z6 0.07429 0.00020 -0.00027 0.00000 -0.00027 0.07402 X7 2.25925 0.00008 0.00327 0.00000 0.00327 2.26252 Y7 -4.02720 0.00003 0.00182 0.00000 0.00182 -4.02538 Z7 -1.05267 0.00012 0.00350 0.00000 0.00350 -1.04917 X8 0.60546 -0.00015 0.00071 0.00000 0.00071 0.60617 Y8 3.79480 0.00006 -0.00045 0.00000 -0.00045 3.79435 Z8 0.29303 -0.00011 0.00039 0.00000 0.00039 0.29342 X9 1.25741 -0.00005 0.00125 0.00000 0.00125 1.25865 Y9 4.72311 0.00001 -0.00072 0.00000 -0.00072 4.72239 Z9 -1.12504 -0.00004 0.00055 0.00000 0.00055 -1.12449 X10 3.72713 0.00002 -0.00068 0.00000 -0.00068 3.72645 Y10 0.20896 0.00013 -0.00059 0.00000 -0.00059 0.20837 Z10 -0.81912 0.00014 -0.00134 0.00000 -0.00134 -0.82046 X11 4.48529 -0.00001 -0.00006 0.00000 -0.00006 4.48523 Y11 1.85495 0.00005 -0.00090 0.00000 -0.00090 1.85406 Z11 -0.74383 0.00003 -0.00214 0.00000 -0.00214 -0.74597 X12 -6.04296 0.00000 -0.00062 0.00000 -0.00062 -6.04358 Y12 -0.12954 -0.00007 0.00008 0.00000 0.00008 -0.12946 Z12 0.45816 -0.00006 -0.00005 0.00000 -0.00005 0.45811 X13 -3.31167 -0.00005 -0.00068 0.00000 -0.00068 -3.31235 Y13 -0.16556 0.00001 -0.00085 0.00000 -0.00085 -0.16641 Z13 4.41811 -0.00003 -0.00017 0.00000 -0.00017 4.41794 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003502 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-9.730566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521314 0.051776 -1.146955 2 74 0 0.031214 0.063371 -0.006022 3 6 0 -1.314461 -0.031891 1.346067 4 6 0 -2.111980 -0.020267 0.138883 5 1 0 -2.066781 0.047975 -2.084635 6 8 0 0.500169 -1.840531 0.039170 7 1 0 1.197274 -2.130140 -0.555197 8 8 0 0.320769 2.007883 0.155273 9 1 0 0.666050 2.498983 -0.595054 10 8 0 1.971953 0.110266 -0.434170 11 1 0 2.373481 0.981124 -0.394749 12 1 0 -3.198126 -0.068508 0.242422 13 1 0 -1.752820 -0.088058 2.337872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926708 0.000000 3 C 2.502988 1.909990 0.000000 4 C 1.416847 2.149715 1.446882 0.000000 5 H 1.084800 2.953379 3.513130 2.225023 0.000000 6 O 3.012327 1.961327 2.876115 3.185377 3.829652 7 H 3.535768 2.544166 3.785005 3.985533 4.211582 8 O 2.985871 1.972558 2.872742 3.167322 3.815603 9 H 3.328360 2.584992 3.754424 3.821353 3.961649 10 O 3.565725 1.987958 3.740316 4.126007 4.363403 11 H 4.074178 2.545505 4.202089 4.626760 4.841736 12 H 2.180948 3.241566 2.183476 1.092135 2.590116 13 H 3.495306 2.949499 1.085812 2.229158 4.435723 6 7 8 9 10 6 O 0.000000 7 H 0.960782 0.000000 8 O 3.854342 4.289086 0.000000 9 H 4.388752 4.659675 0.960932 0.000000 10 O 2.489138 2.373646 2.583563 2.727129 0.000000 11 H 3.414574 3.330040 2.360166 2.293325 0.959777 12 H 4.105942 4.919966 4.086761 4.714365 5.217226 13 H 3.664852 4.609012 3.668307 4.598453 4.647308 11 12 13 11 H 0.000000 12 H 5.705306 0.000000 13 H 5.063271 2.545624 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290145 0.040165 -1.321871 2 74 0 0.093406 -0.007838 0.018161 3 6 0 -1.425043 -0.023906 1.176658 4 6 0 -2.051305 0.011034 -0.127199 5 1 0 -1.703966 0.051011 -2.324581 6 8 0 0.459799 -1.931014 0.136299 7 1 0 1.215812 -2.260008 -0.356965 8 8 0 0.451890 1.922675 0.206818 9 1 0 0.918274 2.388180 -0.492597 10 8 0 2.074102 -0.057216 -0.144266 11 1 0 2.508125 0.794213 -0.055584 12 1 0 -3.142554 0.015103 -0.171007 13 1 0 -1.995115 -0.047784 2.100474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8108468 2.0475916 1.5419258 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0890387208 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0824651193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290145 0.040165 -1.321871 2 W 2 1.534 1.100 0.093406 -0.007838 0.018161 3 C 3 1.925 1.100 -1.425043 -0.023906 1.176658 4 C 4 1.925 1.100 -2.051305 0.011034 -0.127199 5 H 5 1.443 1.100 -1.703966 0.051011 -2.324581 6 O 6 1.750 1.100 0.459799 -1.931014 0.136299 7 H 7 1.443 1.100 1.215812 -2.260008 -0.356965 8 O 8 1.750 1.100 0.451890 1.922675 0.206818 9 H 9 1.443 1.100 0.918274 2.388180 -0.492597 10 O 10 1.750 1.100 2.074102 -0.057216 -0.144266 11 H 11 1.443 1.100 2.508125 0.794213 -0.055584 12 H 12 1.443 1.100 -3.142554 0.015103 -0.171007 13 H 13 1.443 1.100 -1.995115 -0.047784 2.100474 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01247 SCF Done: E(RwB97XD) = -410.432375162 A.U. after 14 cycles Convg = 0.7195D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23844073D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.23D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.35D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.57D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.32D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.54D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.99D-12 1.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.68D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9093. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056426 -0.000136798 -0.000068459 2 74 -0.000006742 0.000061612 0.000026356 3 6 -0.000058407 0.000007131 -0.000053740 4 6 0.000000085 -0.000105793 -0.000096894 5 1 0.000048621 -0.000099007 -0.000039201 6 8 -0.000081116 0.000131441 0.000386578 7 1 0.000288115 -0.000057766 -0.000071997 8 8 -0.000191002 0.000037323 -0.000091110 9 1 -0.000031478 0.000039731 -0.000070033 10 8 0.000030050 0.000097340 0.000132884 11 1 -0.000009344 0.000072945 0.000033775 12 1 0.000000521 -0.000069941 -0.000061676 13 1 -0.000045728 0.000021781 -0.000026484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386578 RMS 0.000105828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00231 0.00377 0.00449 0.00775 0.01119 Eigenvalues --- 0.01214 0.01714 0.01829 0.01973 0.02830 Eigenvalues --- 0.03047 0.03369 0.03906 0.06104 0.06486 Eigenvalues --- 0.09523 0.10148 0.14148 0.15166 0.15680 Eigenvalues --- 0.19616 0.20529 0.30657 0.34883 0.42394 Eigenvalues --- 0.43331 0.62084 0.99559 1.03644 1.08862 Eigenvalues --- 1.11576 1.18030 1.24178 RFO step: Lambda=-2.43296368D-06 EMin= 2.30649918D-03 Quintic linear search produced a step of -0.86286. TrRot= -0.001012 -0.000203 -0.000709 -0.716089 0.000228 0.715917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87487 0.00006 -0.00009 -0.00222 -0.00368 -2.87854 Y1 0.09784 -0.00014 0.00005 0.00218 0.00285 0.10069 Z1 -2.16743 -0.00007 -0.00001 -0.00056 -0.00077 -2.16820 X2 0.05899 -0.00001 -0.00008 -0.00193 -0.00300 0.05598 Y2 0.11975 0.00006 -0.00001 0.00067 0.00046 0.12021 Z2 -0.01138 0.00003 -0.00002 -0.00050 -0.00122 -0.01260 X3 -2.48397 -0.00006 -0.00008 -0.00152 -0.00218 -2.48615 Y3 -0.06027 0.00001 0.00000 -0.00105 -0.00121 -0.06147 Z3 2.54370 -0.00005 -0.00001 -0.00049 -0.00079 2.54291 X4 -3.99106 0.00000 -0.00008 -0.00171 -0.00276 -3.99382 Y4 -0.03830 -0.00011 0.00003 0.00016 0.00063 -0.03767 Z4 0.26245 -0.00010 -0.00001 -0.00070 -0.00073 0.26172 X5 -3.90565 0.00005 -0.00011 -0.00221 -0.00399 -3.90964 Y5 0.09066 -0.00010 0.00009 0.00277 0.00392 0.09458 Z5 -3.93939 -0.00004 0.00000 -0.00056 -0.00059 -3.93998 X6 0.94518 -0.00008 0.00002 0.00062 -0.00095 0.94423 Y6 -3.47810 0.00013 0.00004 0.00138 0.00104 -3.47706 Z6 0.07402 0.00039 -0.00003 0.00115 -0.00027 0.07375 X7 2.26252 0.00029 0.00042 0.01725 0.01578 2.27830 Y7 -4.02538 -0.00006 0.00023 0.00851 0.00830 -4.01708 Z7 -1.04917 -0.00007 0.00045 0.01626 0.01500 -1.03417 X8 0.60617 -0.00019 0.00009 0.00133 0.00112 0.60728 Y8 3.79435 0.00004 -0.00006 -0.00106 -0.00147 3.79288 Z8 0.29342 -0.00009 0.00005 0.00197 0.00177 0.29520 X9 1.25865 -0.00003 0.00016 0.00761 0.00738 1.26603 Y9 4.72239 0.00004 -0.00009 -0.00032 -0.00066 4.72173 Z9 -1.12449 -0.00007 0.00007 0.00525 0.00510 -1.11939 X10 3.72645 0.00003 -0.00009 -0.00182 -0.00302 3.72343 Y10 0.20837 0.00010 -0.00008 -0.00277 -0.00357 0.20480 Z10 -0.82046 0.00013 -0.00017 -0.00492 -0.00641 -0.82687 X11 4.48523 -0.00001 -0.00001 0.00098 0.00015 4.48538 Y11 1.85406 0.00007 -0.00011 -0.00393 -0.00491 1.84914 Z11 -0.74597 0.00003 -0.00027 -0.00864 -0.01012 -0.75609 X12 -6.04358 0.00000 -0.00008 -0.00162 -0.00266 -6.04624 Y12 -0.12946 -0.00007 0.00001 -0.00110 -0.00032 -0.12978 Z12 0.45811 -0.00006 -0.00001 -0.00027 0.00004 0.45815 X13 -3.31235 -0.00005 -0.00009 -0.00181 -0.00218 -3.31453 Y13 -0.16641 0.00002 -0.00011 -0.00466 -0.00506 -0.17147 Z13 4.41794 -0.00003 -0.00002 -0.00082 -0.00101 4.41693 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.015783 0.001800 NO RMS Displacement 0.004911 0.001200 NO Predicted change in Energy=-2.056369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523260 0.053284 -1.147363 2 74 0 0.029624 0.063613 -0.006669 3 6 0 -1.315616 -0.032531 1.345648 4 6 0 -2.113441 -0.019932 0.138495 5 1 0 -2.068893 0.050049 -2.084946 6 8 0 0.499664 -1.839978 0.039026 7 1 0 1.205626 -2.125749 -0.547258 8 8 0 0.321360 2.007106 0.156211 9 1 0 0.669955 2.498632 -0.592355 10 8 0 1.970352 0.108376 -0.437560 11 1 0 2.373562 0.978525 -0.400104 12 1 0 -3.199532 -0.068675 0.242442 13 1 0 -1.753975 -0.090738 2.337339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926846 0.000000 3 C 2.503115 1.909888 0.000000 4 C 1.416724 2.149600 1.447032 0.000000 5 H 1.084798 2.953505 3.513292 2.224988 0.000000 6 O 3.013998 1.961297 2.875651 3.186029 3.831572 7 H 3.543322 2.543330 3.784351 3.990104 4.221500 8 O 2.986528 1.972005 2.873077 3.168195 3.816565 9 H 3.331358 2.585028 3.755680 3.824212 3.965435 10 O 3.565414 1.988491 3.741292 4.126217 4.362658 11 H 4.074271 2.546744 4.204749 4.628197 4.841092 12 H 2.180899 3.241450 2.183463 1.092142 2.590207 13 H 3.495300 2.949478 1.085817 2.229158 4.435719 6 7 8 9 10 6 O 0.000000 7 H 0.961133 0.000000 8 O 3.852997 4.284540 0.000000 9 H 4.387617 4.655521 0.960971 0.000000 10 O 2.487196 2.363928 2.583972 2.725494 0.000000 11 H 3.412959 3.319977 2.361990 2.291280 0.959760 12 H 4.106451 4.925504 4.088152 4.718143 5.217418 13 H 3.663465 4.606671 3.669508 4.600367 4.648691 11 12 13 11 H 0.000000 12 H 5.706914 0.000000 13 H 5.066901 2.545332 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290258 0.041241 -1.322354 2 74 0 0.093060 -0.007582 0.018088 3 6 0 -1.425534 -0.026513 1.176184 4 6 0 -2.051505 0.009591 -0.127947 5 1 0 -1.703791 0.052857 -2.325172 6 8 0 0.462098 -1.930237 0.135969 7 1 0 1.226472 -2.254784 -0.347949 8 8 0 0.451674 1.922038 0.209843 9 1 0 0.921024 2.388627 -0.486914 10 8 0 2.074130 -0.057303 -0.146190 11 1 0 2.509268 0.793647 -0.058559 12 1 0 -3.142761 0.012234 -0.171829 13 1 0 -1.996080 -0.053437 2.099630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8122214 2.0466574 1.5419882 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0902834601 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0837126309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290258 0.041241 -1.322354 2 W 2 1.534 1.100 0.093060 -0.007582 0.018088 3 C 3 1.925 1.100 -1.425534 -0.026513 1.176184 4 C 4 1.925 1.100 -2.051505 0.009591 -0.127947 5 H 5 1.443 1.100 -1.703791 0.052857 -2.325172 6 O 6 1.750 1.100 0.462098 -1.930237 0.135969 7 H 7 1.443 1.100 1.226472 -2.254784 -0.347949 8 O 8 1.750 1.100 0.451674 1.922038 0.209843 9 H 9 1.443 1.100 0.921024 2.388627 -0.486914 10 O 10 1.750 1.100 2.074130 -0.057303 -0.146190 11 H 11 1.443 1.100 2.509268 0.793647 -0.058559 12 H 12 1.443 1.100 -3.142761 0.012234 -0.171829 13 H 13 1.443 1.100 -1.996080 -0.053437 2.099630 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432375930 A.U. after 17 cycles Convg = 0.6045D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23921683D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.78D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.22D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.34D-04 3.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.56D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.31D-08 2.09D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.52D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.98D-12 1.92D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.66D-14 1.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075089 -0.000156496 -0.000076896 2 74 0.000005816 0.000054100 0.000027103 3 6 -0.000058481 0.000015626 -0.000048489 4 6 0.000002185 -0.000107788 -0.000089497 5 1 0.000053378 -0.000107860 -0.000038302 6 8 0.000202706 0.000031953 0.000168536 7 1 -0.000028239 0.000033487 0.000109886 8 8 -0.000162646 0.000073280 -0.000126118 9 1 -0.000063949 0.000012085 -0.000041375 10 8 0.000027766 0.000123821 0.000150258 11 1 -0.000016189 0.000064645 0.000052513 12 1 0.000003645 -0.000069497 -0.000059944 13 1 -0.000041080 0.000032643 -0.000027677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202706 RMS 0.000084331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -6.90D-07 DEPred=-2.06D-06 R= 3.35D-01 Trust test= 3.35D-01 RLast= 2.97D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 1 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00243 0.00384 0.00449 0.00773 0.01119 Eigenvalues --- 0.01219 0.01712 0.01827 0.01967 0.02826 Eigenvalues --- 0.03043 0.03368 0.03879 0.06101 0.06477 Eigenvalues --- 0.09514 0.10143 0.14128 0.15165 0.15684 Eigenvalues --- 0.19620 0.20525 0.30623 0.34884 0.42437 Eigenvalues --- 0.43323 0.62109 0.99547 1.03561 1.08810 Eigenvalues --- 1.11534 1.18048 1.24183 RFO step: Lambda=-1.05475388D-06 EMin= 2.42996789D-03 Quintic linear search produced a step of -0.23874. TrRot= -0.000641 -0.000028 -0.000357 -0.000037 0.000099 -0.000037 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87854 0.00008 0.00085 -0.00123 -0.00122 -2.87976 Y1 0.10069 -0.00016 -0.00067 0.00103 0.00055 0.10124 Z1 -2.16820 -0.00008 0.00018 -0.00052 -0.00041 -2.16861 X2 0.05598 0.00001 0.00070 -0.00123 -0.00117 0.05481 Y2 0.12021 0.00005 -0.00011 0.00073 0.00058 0.12079 Z2 -0.01260 0.00003 0.00029 -0.00027 -0.00035 -0.01295 X3 -2.48615 -0.00006 0.00050 -0.00112 -0.00101 -2.48717 Y3 -0.06147 0.00002 0.00029 -0.00070 -0.00025 -0.06173 Z3 2.54291 -0.00005 0.00019 -0.00041 -0.00034 2.54257 X4 -3.99382 0.00000 0.00064 -0.00107 -0.00105 -3.99487 Y4 -0.03767 -0.00011 -0.00014 -0.00025 -0.00012 -0.03779 Z4 0.26172 -0.00009 0.00017 -0.00065 -0.00044 0.26128 X5 -3.90964 0.00005 0.00092 -0.00117 -0.00127 -3.91091 Y5 0.09458 -0.00011 -0.00091 0.00135 0.00070 0.09528 Z5 -3.93998 -0.00004 0.00014 -0.00056 -0.00039 -3.94037 X6 0.94423 0.00020 0.00023 0.00051 -0.00015 0.94408 Y6 -3.47706 0.00003 -0.00024 0.00123 0.00090 -3.47616 Z6 0.07375 0.00017 0.00006 0.00169 0.00129 0.07504 X7 2.27830 -0.00003 -0.00365 0.00924 0.00455 2.28285 Y7 -4.01708 0.00003 -0.00192 0.00535 0.00323 -4.01385 Z7 -1.03417 0.00011 -0.00346 0.01015 0.00611 -1.02806 X8 0.60728 -0.00016 -0.00024 0.00087 0.00029 0.60758 Y8 3.79288 0.00007 0.00033 -0.00046 -0.00020 3.79268 Z8 0.29520 -0.00013 -0.00041 0.00179 0.00096 0.29616 X9 1.26603 -0.00006 -0.00172 0.00647 0.00435 1.27038 Y9 4.72173 0.00001 0.00013 0.00048 0.00049 4.72222 Z9 -1.11939 -0.00004 -0.00120 0.00503 0.00335 -1.11604 X10 3.72343 0.00003 0.00070 -0.00136 -0.00137 3.72206 Y10 0.20480 0.00012 0.00083 -0.00175 -0.00122 0.20358 Z10 -0.82687 0.00015 0.00148 -0.00385 -0.00310 -0.82996 X11 4.48538 -0.00002 -0.00004 0.00086 0.00024 4.48562 Y11 1.84914 0.00006 0.00114 -0.00268 -0.00189 1.84725 Z11 -0.75609 0.00005 0.00234 -0.00745 -0.00591 -0.76199 X12 -6.04624 0.00000 0.00061 -0.00101 -0.00101 -6.04724 Y12 -0.12978 -0.00007 0.00008 -0.00140 -0.00090 -0.13068 Z12 0.45815 -0.00006 -0.00001 -0.00050 -0.00027 0.45788 X13 -3.31453 -0.00004 0.00050 -0.00146 -0.00118 -3.31572 Y13 -0.17147 0.00003 0.00118 -0.00325 -0.00185 -0.17332 Z13 4.41693 -0.00003 0.00023 -0.00072 -0.00051 4.41642 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006108 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-1.118041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523906 0.053576 -1.147581 2 74 0 0.029006 0.063921 -0.006852 3 6 0 -1.316152 -0.032665 1.345469 4 6 0 -2.113996 -0.019998 0.138262 5 1 0 -2.069565 0.050420 -2.085152 6 8 0 0.499585 -1.839504 0.039710 7 1 0 1.208033 -2.124037 -0.544025 8 8 0 0.321515 2.007000 0.156721 9 1 0 0.672255 2.498891 -0.590581 10 8 0 1.969628 0.107729 -0.439198 11 1 0 2.373689 0.977522 -0.403230 12 1 0 -3.200064 -0.069153 0.242297 13 1 0 -1.754601 -0.091718 2.337068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926890 0.000000 3 C 2.503178 1.909856 0.000000 4 C 1.416691 2.149549 1.447088 0.000000 5 H 1.084801 2.953560 3.513359 2.224973 0.000000 6 O 3.014619 1.961286 2.875164 3.186082 3.832413 7 H 3.545387 2.542798 3.783587 3.991037 4.224451 8 O 2.987080 1.971769 2.873205 3.168719 3.817259 9 H 3.333607 2.585263 3.756438 3.826122 3.968165 10 O 3.565041 1.988682 3.741804 4.126229 4.362056 11 H 4.074185 2.547414 4.206346 4.628993 4.840546 12 H 2.180902 3.241401 2.183448 1.092146 2.590241 13 H 3.495299 2.949481 1.085815 2.229138 4.435700 6 7 8 9 10 6 O 0.000000 7 H 0.961044 0.000000 8 O 3.852401 4.282806 0.000000 9 H 4.387340 4.654104 0.960955 0.000000 10 O 2.486382 2.360465 2.584304 2.724656 0.000000 11 H 3.412346 3.316361 2.363215 2.290096 0.959739 12 H 4.106408 4.926680 4.088918 4.720528 5.217417 13 H 3.662508 4.605239 3.669985 4.601306 4.649443 11 12 13 11 H 0.000000 12 H 5.707798 0.000000 13 H 5.069052 2.545179 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290128 0.041725 -1.322700 2 74 0 0.092927 -0.007443 0.018064 3 6 0 -1.425856 -0.027188 1.175845 4 6 0 -2.051555 0.009349 -0.128466 5 1 0 -1.703469 0.053702 -2.325595 6 8 0 0.462404 -1.929974 0.136398 7 1 0 1.229064 -2.253216 -0.344593 8 8 0 0.452110 1.921686 0.211250 9 1 0 0.923570 2.388767 -0.483729 10 8 0 2.074080 -0.058039 -0.147254 11 1 0 2.510207 0.792485 -0.060639 12 1 0 -3.142812 0.011571 -0.172489 13 1 0 -1.996716 -0.055235 2.099061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8126953 2.0462896 1.5420508 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0918482196 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0852782686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290128 0.041725 -1.322700 2 W 2 1.534 1.100 0.092927 -0.007443 0.018064 3 C 3 1.925 1.100 -1.425856 -0.027188 1.175845 4 C 4 1.925 1.100 -2.051555 0.009349 -0.128466 5 H 5 1.443 1.100 -1.703469 0.053702 -2.325595 6 O 6 1.750 1.100 0.462404 -1.929974 0.136398 7 H 7 1.443 1.100 1.229064 -2.253216 -0.344593 8 O 8 1.750 1.100 0.452110 1.921686 0.211250 9 H 9 1.443 1.100 0.923570 2.388767 -0.483729 10 O 10 1.750 1.100 2.074080 -0.058039 -0.147254 11 H 11 1.443 1.100 2.510207 0.792485 -0.060639 12 H 12 1.443 1.100 -3.142812 0.011571 -0.172489 13 H 13 1.443 1.100 -1.996716 -0.055235 2.099061 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432374672 A.U. after 15 cycles Convg = 0.7343D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23966103D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.77D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.21D-01 1.62D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.91D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.34D-04 3.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.56D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.31D-08 2.09D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.51D-10 1.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.97D-12 1.91D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.65D-14 1.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074204 -0.000158582 -0.000071193 2 74 0.000007981 0.000039557 0.000030182 3 6 -0.000058173 0.000022735 -0.000045918 4 6 0.000005345 -0.000107387 -0.000090252 5 1 0.000058217 -0.000112173 -0.000036901 6 8 0.000132008 0.000058663 0.000209770 7 1 0.000029520 -0.000003585 0.000040081 8 8 -0.000159567 0.000065910 -0.000115761 9 1 -0.000072777 0.000011057 -0.000056191 10 8 0.000034018 0.000138271 0.000156461 11 1 -0.000015586 0.000073325 0.000065402 12 1 0.000006024 -0.000067385 -0.000060705 13 1 -0.000041214 0.000039594 -0.000024975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209770 RMS 0.000082782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= 1.26D-06 DEPred=-1.12D-06 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.30D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 0 ITU= 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. TrRot= -0.000641 -0.004553 -0.004387 -0.899721 0.007007 0.894384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87976 0.00007 0.00000 0.01769 0.00793 -2.87183 Y1 0.10124 -0.00016 0.00000 -0.03780 -0.01512 0.08612 Z1 -2.16861 -0.00007 0.00000 -0.01697 -0.00840 -2.17702 X2 0.05481 0.00001 0.00000 0.00190 0.00193 0.05675 Y2 0.12079 0.00004 0.00000 0.00943 0.00460 0.12540 Z2 -0.01295 0.00003 0.00000 0.00719 0.00327 -0.00968 X3 -2.48717 -0.00006 0.00000 -0.01387 -0.00372 -2.49088 Y3 -0.06173 0.00002 0.00000 0.00542 0.00029 -0.06144 Z3 2.54257 -0.00005 0.00000 -0.01094 -0.00473 2.53784 X4 -3.99487 0.00001 0.00000 0.00127 0.00143 -3.99344 Y4 -0.03779 -0.00011 0.00000 -0.02560 -0.01020 -0.04799 Z4 0.26128 -0.00009 0.00000 -0.02151 -0.00873 0.25254 X5 -3.91091 0.00006 0.00000 0.01388 -0.00351 -3.91442 Y5 0.09528 -0.00011 0.00000 -0.02674 0.01113 0.10641 Z5 -3.94037 -0.00004 0.00000 -0.00880 0.00438 -3.93598 X6 0.94408 0.00013 0.00000 0.03147 0.01283 0.95691 Y6 -3.47616 0.00006 0.00000 0.01398 0.00365 -3.47251 Z6 0.07504 0.00021 0.00000 0.05000 0.02241 0.09745 X7 2.28285 0.00003 0.00000 0.00704 -0.01957 2.26328 Y7 -4.01385 0.00000 0.00000 -0.00085 -0.01189 -4.02574 Z7 -1.02806 0.00004 0.00000 0.00955 -0.02679 -1.05485 X8 0.60758 -0.00016 0.00000 -0.03803 -0.01715 0.59043 Y8 3.79268 0.00007 0.00000 0.01571 0.00654 3.79922 Z8 0.29616 -0.00012 0.00000 -0.02759 -0.01367 0.28248 X9 1.27038 -0.00007 0.00000 -0.01735 0.00233 1.27271 Y9 4.72222 0.00001 0.00000 0.00264 -0.00253 4.71969 Z9 -1.11604 -0.00006 0.00000 -0.01339 0.00257 -1.11347 X10 3.72206 0.00003 0.00000 0.00811 0.00519 3.72725 Y10 0.20358 0.00014 0.00000 0.03296 0.01289 0.21646 Z10 -0.82996 0.00016 0.00000 0.03729 0.01786 -0.81211 X11 4.48562 -0.00002 0.00000 -0.00372 0.00226 4.48788 Y11 1.84725 0.00007 0.00000 0.01748 -0.00690 1.84035 Z11 -0.76199 0.00007 0.00000 0.01559 0.00175 -0.76024 X12 -6.04724 0.00001 0.00000 0.00144 0.00209 -6.04516 Y12 -0.13068 -0.00007 0.00000 -0.01606 0.00915 -0.12153 Z12 0.45788 -0.00006 0.00000 -0.01447 0.00685 0.46473 X13 -3.31572 -0.00004 0.00000 -0.00982 0.00796 -3.30776 Y13 -0.17332 0.00004 0.00000 0.00944 -0.00161 -0.17493 Z13 4.41642 -0.00002 0.00000 -0.00595 0.00324 4.41966 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.026790 0.001800 NO RMS Displacement 0.010147 0.001200 NO Predicted change in Energy=-2.067066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519709 0.045574 -1.152028 2 74 0 0.030028 0.066357 -0.005122 3 6 0 -1.318119 -0.032511 1.342965 4 6 0 -2.113237 -0.025396 0.133640 5 1 0 -2.071424 0.056309 -2.082833 6 8 0 0.506374 -1.837573 0.051571 7 1 0 1.197678 -2.130331 -0.558202 8 8 0 0.312440 2.010460 0.149484 9 1 0 0.673489 2.497552 -0.589222 10 8 0 1.972375 0.114548 -0.429749 11 1 0 2.374884 0.973872 -0.402304 12 1 0 -3.198960 -0.064312 0.245922 13 1 0 -1.750392 -0.092568 2.338784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.928085 0.000000 3 C 2.504341 1.909087 0.000000 4 C 1.417835 2.149712 1.447318 0.000000 5 H 1.082083 2.955180 3.508767 2.218373 0.000000 6 O 3.016604 1.963432 2.873103 3.186390 3.845453 7 H 3.531484 2.548478 3.787416 3.983912 4.218165 8 O 2.985211 1.970584 2.873474 3.166840 3.805884 9 H 3.337524 2.581846 3.755139 3.828007 3.965487 10 O 3.566664 1.988804 3.740520 4.126647 4.369026 11 H 4.073289 2.545523 4.206785 4.629148 4.841049 12 H 2.187744 3.241368 2.177631 1.092207 2.590171 13 H 3.501152 2.947719 1.087255 2.235806 4.435755 6 7 8 9 10 6 O 0.000000 7 H 0.967177 0.000000 8 O 3.854161 4.293090 0.000000 9 H 4.385413 4.657579 0.955668 0.000000 10 O 2.488293 2.378263 2.585610 2.718684 0.000000 11 H 3.406106 3.323582 2.373322 2.291568 0.949318 12 H 4.112387 4.923969 4.079695 4.717677 5.218355 13 H 3.656415 4.608266 3.670292 4.599689 4.643992 11 12 13 11 H 0.000000 12 H 5.706642 0.000000 13 H 5.066434 2.545432 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289993 0.041181 -1.324201 2 74 0 0.093217 -0.006868 0.018160 3 6 0 -1.424914 -0.033115 1.175399 4 6 0 -2.051434 0.005947 -0.128701 5 1 0 -1.712287 0.073582 -2.319953 6 8 0 0.464600 -1.931283 0.135488 7 1 0 1.215548 -2.260433 -0.377512 8 8 0 0.446940 1.922099 0.210953 9 1 0 0.925990 2.387160 -0.472808 10 8 0 2.074731 -0.055010 -0.145016 11 1 0 2.511399 0.783966 -0.063497 12 1 0 -3.143056 0.020219 -0.161472 13 1 0 -1.987767 -0.066816 2.105013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8103805 2.0465441 1.5417701 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0726233159 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0660460699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.289993 0.041181 -1.324201 2 W 2 1.534 1.100 0.093217 -0.006868 0.018160 3 C 3 1.925 1.100 -1.424914 -0.033115 1.175399 4 C 4 1.925 1.100 -2.051434 0.005947 -0.128701 5 H 5 1.443 1.100 -1.712287 0.073582 -2.319953 6 O 6 1.750 1.100 0.464600 -1.931283 0.135488 7 H 7 1.443 1.100 1.215548 -2.260433 -0.377512 8 O 8 1.750 1.100 0.446940 1.922099 0.210953 9 H 9 1.443 1.100 0.925990 2.387160 -0.472808 10 O 10 1.750 1.100 2.074731 -0.055010 -0.145016 11 H 11 1.443 1.100 2.511399 0.783966 -0.063497 12 H 12 1.443 1.100 -3.143056 0.020219 -0.161472 13 H 13 1.443 1.100 -1.987767 -0.066816 2.105013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01246 SCF Done: E(RwB97XD) = -410.432134588 A.U. after 20 cycles Convg = 0.7481D-08 -V/T = 2.1312 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.22877846D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.74D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.02D+01 8.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.27D-01 1.62D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.78D-02 1.88D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.33D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.50D-06 2.20D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.23D-08 2.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.48D-10 1.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.96D-12 1.87D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.70D-14 1.47D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3903 LenP2D= 9098. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065546 0.000047375 0.003146295 2 74 0.000256093 -0.001142384 -0.000951970 3 6 0.000562194 -0.000494236 0.000929202 4 6 0.000473465 0.000645958 0.000648437 5 1 -0.000397652 -0.000416626 -0.002103129 6 8 0.003898357 -0.001427543 -0.003741645 7 1 -0.004258187 0.002070896 0.004101240 8 8 -0.002007819 -0.002587143 0.004243503 9 1 0.001972547 0.002930169 -0.004327150 10 8 -0.004876002 -0.009938906 -0.000190130 11 1 0.004671589 0.010433727 0.000434155 12 1 -0.000020234 -0.000384148 -0.000951951 13 1 -0.000208806 0.000262862 -0.001236859 ------------------------------------------------------------------- Cartesian Forces: Max 0.010433727 RMS 0.003226481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 0 ITU= 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.96877. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87183 -0.00007 -0.00650 0.00000 -0.00650 -2.87833 Y1 0.08612 0.00005 0.01412 0.00000 0.01411 0.10024 Z1 -2.17702 0.00315 0.00854 0.00000 0.00854 -2.16848 X2 0.05675 0.00026 -0.00074 0.00000 -0.00074 0.05600 Y2 0.12540 -0.00114 -0.00502 0.00000 -0.00502 0.12037 Z2 -0.00968 -0.00095 -0.00283 0.00000 -0.00283 -0.01251 X3 -2.49088 0.00056 0.00458 0.00000 0.00458 -2.48630 Y3 -0.06144 -0.00049 -0.00004 0.00000 -0.00004 -0.06147 Z3 2.53784 0.00093 0.00491 0.00000 0.00491 2.54275 X4 -3.99344 0.00047 -0.00037 0.00000 -0.00037 -3.99381 Y4 -0.04799 0.00065 0.01000 0.00000 0.01000 -0.03799 Z4 0.25254 0.00065 0.00889 0.00000 0.00889 0.26143 X5 -3.91442 -0.00040 0.00463 0.00000 0.00463 -3.90979 Y5 0.10641 -0.00042 -0.01146 0.00000 -0.01146 0.09495 Z5 -3.93598 -0.00210 -0.00387 0.00000 -0.00387 -3.93985 X6 0.95691 0.00390 -0.01228 0.00000 -0.01228 0.94462 Y6 -3.47251 -0.00143 -0.00440 0.00000 -0.00440 -3.47691 Z6 0.09745 -0.00374 -0.02297 0.00000 -0.02297 0.07449 X7 2.26328 -0.00426 0.01455 0.00000 0.01455 2.27783 Y7 -4.02574 0.00207 0.00839 0.00000 0.00839 -4.01735 Z7 -1.05485 0.00410 0.02004 0.00000 0.02004 -1.03481 X8 0.59043 -0.00201 0.01633 0.00000 0.01633 0.60676 Y8 3.79922 -0.00259 -0.00614 0.00000 -0.00614 3.79308 Z8 0.28248 0.00424 0.01231 0.00000 0.01231 0.29480 X9 1.27271 0.00197 -0.00647 0.00000 -0.00647 1.26624 Y9 4.71969 0.00293 0.00198 0.00000 0.00198 4.72167 Z9 -1.11347 -0.00433 -0.00573 0.00000 -0.00573 -1.11920 X10 3.72725 -0.00488 -0.00370 0.00000 -0.00370 3.72355 Y10 0.21646 -0.00994 -0.01130 0.00000 -0.01130 0.20517 Z10 -0.81211 -0.00019 -0.01430 0.00000 -0.01430 -0.82641 X11 4.48788 0.00467 -0.00242 0.00000 -0.00242 4.48546 Y11 1.84035 0.01043 0.00852 0.00000 0.00852 1.84887 Z11 -0.76024 0.00043 0.00403 0.00000 0.00403 -0.75622 X12 -6.04516 -0.00002 -0.00105 0.00000 -0.00105 -6.04620 Y12 -0.12153 -0.00038 -0.00799 0.00000 -0.00799 -0.12952 Z12 0.46473 -0.00095 -0.00637 0.00000 -0.00637 0.45835 X13 -3.30776 -0.00021 -0.00656 0.00000 -0.00656 -3.31432 Y13 -0.17493 0.00026 0.00335 0.00000 0.00335 -0.17158 Z13 4.41966 -0.00124 -0.00265 0.00000 -0.00264 4.41702 Item Value Threshold Converged? Maximum Force 0.010434 0.000450 NO RMS Force 0.003226 0.000300 NO Maximum Displacement 0.022966 0.001800 NO RMS Displacement 0.009148 0.001200 NO Predicted change in Energy=-3.538932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523149 0.053043 -1.147509 2 74 0 0.029636 0.063699 -0.006620 3 6 0 -1.315694 -0.032530 1.345564 4 6 0 -2.113435 -0.020103 0.138344 5 1 0 -2.068972 0.050245 -2.084880 6 8 0 0.499873 -1.839903 0.039418 7 1 0 1.205378 -2.125892 -0.547600 8 8 0 0.321082 2.007211 0.156001 9 1 0 0.670065 2.498598 -0.592257 10 8 0 1.970415 0.108569 -0.437316 11 1 0 2.373604 0.978379 -0.400173 12 1 0 -3.199514 -0.068539 0.242550 13 1 0 -1.753863 -0.090795 2.337385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926884 0.000000 3 C 2.503153 1.909863 0.000000 4 C 1.416758 2.149602 1.447041 0.000000 5 H 1.084710 2.953557 3.513151 2.224780 0.000000 6 O 3.014077 1.961363 2.875569 3.186038 3.832006 7 H 3.542952 2.543489 3.784446 3.989910 4.221394 8 O 2.986485 1.971960 2.873089 3.168152 3.816231 9 H 3.331551 2.584928 3.755663 3.824330 3.965436 10 O 3.565452 1.988501 3.741268 4.126230 4.362857 11 H 4.074241 2.546705 4.204813 4.628226 4.841090 12 H 2.181111 3.241448 2.183281 1.092142 2.590206 13 H 3.495483 2.949423 1.085861 2.229365 4.435719 6 7 8 9 10 6 O 0.000000 7 H 0.961309 0.000000 8 O 3.853031 4.284807 0.000000 9 H 4.387548 4.655584 0.960802 0.000000 10 O 2.487230 2.364373 2.584021 2.725281 0.000000 11 H 3.412744 3.320088 2.362344 2.291289 0.959432 12 H 4.106636 4.925455 4.087887 4.718129 5.217447 13 H 3.663244 4.606719 3.669531 4.600346 4.648544 11 12 13 11 H 0.000000 12 H 5.706905 0.000000 13 H 5.066886 2.545335 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290248 0.041241 -1.322411 2 74 0 0.093065 -0.007559 0.018090 3 6 0 -1.425515 -0.026719 1.176160 4 6 0 -2.051502 0.009478 -0.127971 5 1 0 -1.704056 0.053507 -2.325012 6 8 0 0.462174 -1.930269 0.135954 7 1 0 1.226131 -2.254966 -0.348873 8 8 0 0.451528 1.922038 0.209879 9 1 0 0.921181 2.388582 -0.486471 10 8 0 2.074148 -0.057232 -0.146153 11 1 0 2.509336 0.793342 -0.058710 12 1 0 -3.142771 0.012487 -0.171508 13 1 0 -1.995821 -0.053853 2.099799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8121669 2.0466550 1.5419826 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 212 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 212 basis functions, 329 primitive gaussians, 229 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 370.0899247899 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 370.0833537646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 1.925 1.100 -1.290248 0.041241 -1.322411 2 W 2 1.534 1.100 0.093065 -0.007559 0.018090 3 C 3 1.925 1.100 -1.425515 -0.026719 1.176160 4 C 4 1.925 1.100 -2.051502 0.009478 -0.127971 5 H 5 1.443 1.100 -1.704056 0.053507 -2.325012 6 O 6 1.750 1.100 0.462174 -1.930269 0.135954 7 H 7 1.443 1.100 1.226131 -2.254966 -0.348873 8 O 8 1.750 1.100 0.451528 1.922038 0.209879 9 H 9 1.443 1.100 0.921181 2.388582 -0.486471 10 O 10 1.750 1.100 2.074148 -0.057232 -0.146153 11 H 11 1.443 1.100 2.509336 0.793342 -0.058710 12 H 12 1.443 1.100 -3.142771 0.012487 -0.171508 13 H 13 1.443 1.100 -1.995821 -0.053853 2.099799 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Defaulting to unpruned grid for atomic number 74. Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.03D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01248 SCF Done: E(RwB97XD) = -410.432375242 A.U. after 20 cycles Convg = 0.7330D-08 -V/T = 2.1313 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 212 NOA= 31 NOB= 31 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.23896646D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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. Defaulting to unpruned grid for atomic number 74. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 1.34D-14 2.38D-09 XBig12= 6.75D+01 4.14D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 1.34D-14 2.38D-09 XBig12= 2.01D+01 8.78D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 1.34D-14 2.38D-09 XBig12= 9.22D-01 1.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 1.34D-14 2.38D-09 XBig12= 1.77D-02 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 1.34D-14 2.38D-09 XBig12= 3.34D-04 3.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.34D-14 2.38D-09 XBig12= 3.56D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 1.34D-14 2.38D-09 XBig12= 3.31D-08 2.09D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 7 Test12= 1.34D-14 2.38D-09 XBig12= 2.52D-10 1.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 8 Test12= 1.34D-14 2.38D-09 XBig12= 1.98D-12 1.92D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.34D-14 2.38D-09 XBig12= 1.66D-14 1.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 10405 LenC2= 3902 LenP2D= 9095. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070719 -0.000149541 0.000025465 2 74 0.000014043 0.000016703 -0.000002952 3 6 -0.000038664 -0.000000456 -0.000018321 4 6 0.000017781 -0.000083963 -0.000067301 5 1 0.000038665 -0.000118242 -0.000104511 6 8 0.000315510 -0.000010494 0.000055673 7 1 -0.000157654 0.000093821 0.000225611 8 8 -0.000218232 -0.000010146 0.000011992 9 1 -0.000002563 0.000103776 -0.000176795 10 8 -0.000119378 -0.000180939 0.000136664 11 1 0.000124421 0.000378954 0.000067337 12 1 0.000001716 -0.000079338 -0.000087701 13 1 -0.000046364 0.000039866 -0.000065161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378954 RMS 0.000123735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 0 0 0 0 0 ITU= 0 0 1 1 0 -1 1 0 1 0 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.86093. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87833 0.00007 -0.00018 0.00000 -0.00018 -2.87851 Y1 0.10024 -0.00015 0.00039 0.00000 0.00039 0.10063 Z1 -2.16848 0.00003 0.00024 0.00000 0.00024 -2.16824 X2 0.05600 0.00001 -0.00002 0.00000 -0.00002 0.05598 Y2 0.12037 0.00002 -0.00014 0.00000 -0.00014 0.12023 Z2 -0.01251 0.00000 -0.00008 0.00000 -0.00008 -0.01259 X3 -2.48630 -0.00004 0.00013 0.00000 0.00013 -2.48617 Y3 -0.06147 0.00000 0.00000 0.00000 0.00000 -0.06147 Z3 2.54275 -0.00002 0.00014 0.00000 0.00014 2.54288 X4 -3.99381 0.00002 -0.00001 0.00000 -0.00001 -3.99382 Y4 -0.03799 -0.00008 0.00028 0.00000 0.00028 -0.03771 Z4 0.26143 -0.00007 0.00025 0.00000 0.00025 0.26168 X5 -3.90979 0.00004 0.00013 0.00000 0.00013 -3.90966 Y5 0.09495 -0.00012 -0.00032 0.00000 -0.00032 0.09463 Z5 -3.93985 -0.00010 -0.00011 0.00000 -0.00011 -3.93996 X6 0.94462 0.00032 -0.00034 0.00000 -0.00034 0.94428 Y6 -3.47691 -0.00001 -0.00012 0.00000 -0.00012 -3.47704 Z6 0.07449 0.00006 -0.00064 0.00000 -0.00064 0.07385 X7 2.27783 -0.00016 0.00040 0.00000 0.00040 2.27824 Y7 -4.01735 0.00009 0.00023 0.00000 0.00023 -4.01712 Z7 -1.03481 0.00023 0.00056 0.00000 0.00056 -1.03426 X8 0.60676 -0.00022 0.00045 0.00000 0.00045 0.60721 Y8 3.79308 -0.00001 -0.00017 0.00000 -0.00017 3.79291 Z8 0.29480 0.00001 0.00034 0.00000 0.00034 0.29514 X9 1.26624 0.00000 -0.00018 0.00000 -0.00018 1.26606 Y9 4.72167 0.00010 0.00005 0.00000 0.00005 4.72172 Z9 -1.11920 -0.00018 -0.00016 0.00000 -0.00016 -1.11936 X10 3.72355 -0.00012 -0.00010 0.00000 -0.00010 3.72344 Y10 0.20517 -0.00018 -0.00031 0.00000 -0.00031 0.20485 Z10 -0.82641 0.00014 -0.00040 0.00000 -0.00040 -0.82680 X11 4.48546 0.00012 -0.00007 0.00000 -0.00007 4.48539 Y11 1.84887 0.00038 0.00024 0.00000 0.00024 1.84911 Z11 -0.75622 0.00007 0.00011 0.00000 0.00011 -0.75611 X12 -6.04620 0.00000 -0.00003 0.00000 -0.00003 -6.04623 Y12 -0.12952 -0.00008 -0.00022 0.00000 -0.00022 -0.12974 Z12 0.45835 -0.00009 -0.00018 0.00000 -0.00018 0.45818 X13 -3.31432 -0.00005 -0.00018 0.00000 -0.00018 -3.31450 Y13 -0.17158 0.00004 0.00009 0.00000 0.00009 -0.17148 Z13 4.41702 -0.00007 -0.00007 0.00000 -0.00007 4.41694 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.749835D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523149 0.053043 -1.147509 2 74 0 0.029636 0.063699 -0.006620 3 6 0 -1.315694 -0.032530 1.345564 4 6 0 -2.113435 -0.020103 0.138344 5 1 0 -2.068972 0.050245 -2.084880 6 8 0 0.499873 -1.839903 0.039418 7 1 0 1.205378 -2.125892 -0.547600 8 8 0 0.321082 2.007211 0.156001 9 1 0 0.670065 2.498598 -0.592257 10 8 0 1.970415 0.108569 -0.437316 11 1 0 2.373604 0.978379 -0.400173 12 1 0 -3.199514 -0.068539 0.242550 13 1 0 -1.753863 -0.090795 2.337385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 W 1.926884 0.000000 3 C 2.503153 1.909863 0.000000 4 C 1.416758 2.149602 1.447041 0.000000 5 H 1.084710 2.953557 3.513151 2.224780 0.000000 6 O 3.014077 1.961363 2.875569 3.186038 3.832006 7 H 3.542952 2.543489 3.784446 3.989910 4.221394 8 O 2.986485 1.971960 2.873089 3.168152 3.816231 9 H 3.331551 2.584928 3.755663 3.824330 3.965436 10 O 3.565452 1.988501 3.741268 4.126230 4.362857 11 H 4.074241 2.546705 4.204813 4.628226 4.841090 12 H 2.181111 3.241448 2.183281 1.092142 2.590206 13 H 3.495483 2.949423 1.085861 2.229365 4.435719 6 7 8 9 10 6 O 0.000000 7 H 0.961309 0.000000 8 O 3.853031 4.284807 0.000000 9 H 4.387548 4.655584 0.960802 0.000000 10 O 2.487230 2.364373 2.584021 2.725281 0.000000 11 H 3.412744 3.320088 2.362344 2.291289 0.959432 12 H 4.106636 4.925455 4.087887 4.718129 5.217447 13 H 3.663244 4.606719 3.669531 4.600346 4.648544 11 12 13 11 H 0.000000 12 H 5.706905 0.000000 13 H 5.066886 2.545335 0.000000 Stoichiometry C3H6O3W Framework group C1[X(C3H6O3W)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290248 0.041241 -1.322411 2 74 0 0.093065 -0.007559 0.018090 3 6 0 -1.425515 -0.026719 1.176160 4 6 0 -2.051502 0.009478 -0.127971 5 1 0 -1.704056 0.053507 -2.325012 6 8 0 0.462174 -1.930269 0.135954 7 1 0 1.226131 -2.254966 -0.348873 8 8 0 0.451528 1.922038 0.209879 9 1 0 0.921181 2.388582 -0.486471 10 8 0 2.074148 -0.057232 -0.146153 11 1 0 2.509336 0.793342 -0.058710 12 1 0 -3.142771 0.012487 -0.171508 13 1 0 -1.995821 -0.053853 2.099799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8121669 2.0466550 1.5419826 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24900 -19.24645 -19.24536 -10.37726 -10.32585 Alpha occ. eigenvalues -- -10.32510 -3.15124 -1.80429 -1.78589 -1.77620 Alpha occ. eigenvalues -- -1.06374 -1.04139 -1.03781 -0.92921 -0.77976 Alpha occ. eigenvalues -- -0.63827 -0.62579 -0.59160 -0.56538 -0.54628 Alpha occ. eigenvalues -- -0.53240 -0.49063 -0.46114 -0.44408 -0.43796 Alpha occ. eigenvalues -- -0.41648 -0.40828 -0.39535 -0.38108 -0.37677 Alpha occ. eigenvalues -- -0.30637 Alpha virt. eigenvalues -- -0.00242 0.01654 0.02375 0.05926 0.06414 Alpha virt. eigenvalues -- 0.06872 0.09311 0.10474 0.10829 0.11255 Alpha virt. eigenvalues -- 0.13852 0.15493 0.15994 0.17451 0.18265 Alpha virt. eigenvalues -- 0.18373 0.18717 0.20580 0.21259 0.21953 Alpha virt. eigenvalues -- 0.23620 0.25117 0.25294 0.26410 0.27608 Alpha virt. eigenvalues -- 0.28217 0.28640 0.29660 0.30363 0.31062 Alpha virt. eigenvalues -- 0.32215 0.32816 0.33694 0.34533 0.35014 Alpha virt. eigenvalues -- 0.35516 0.37037 0.37848 0.38707 0.40010 Alpha virt. eigenvalues -- 0.40237 0.40992 0.42832 0.43211 0.43948 Alpha virt. eigenvalues -- 0.44697 0.45820 0.46377 0.46729 0.46780 Alpha virt. eigenvalues -- 0.48088 0.48390 0.48939 0.49923 0.50393 Alpha virt. eigenvalues -- 0.51098 0.52026 0.52178 0.54173 0.55558 Alpha virt. eigenvalues -- 0.55786 0.56718 0.57378 0.59060 0.60578 Alpha virt. eigenvalues -- 0.61782 0.61950 0.64275 0.64632 0.65612 Alpha virt. eigenvalues -- 0.66752 0.68013 0.68619 0.69747 0.72334 Alpha virt. eigenvalues -- 0.72517 0.72856 0.74470 0.75741 0.76260 Alpha virt. eigenvalues -- 0.77436 0.78539 0.79595 0.80448 0.81342 Alpha virt. eigenvalues -- 0.82957 0.87400 0.88612 0.92191 0.96220 Alpha virt. eigenvalues -- 0.98261 0.98964 1.00055 1.02779 1.07558 Alpha virt. eigenvalues -- 1.08309 1.10160 1.15895 1.18002 1.18264 Alpha virt. eigenvalues -- 1.19826 1.20103 1.20782 1.22967 1.24669 Alpha virt. eigenvalues -- 1.25741 1.27041 1.28978 1.32249 1.32602 Alpha virt. eigenvalues -- 1.35238 1.37769 1.43412 1.45956 1.49283 Alpha virt. eigenvalues -- 1.52297 1.53657 1.56394 1.56756 1.57300 Alpha virt. eigenvalues -- 1.59863 1.63828 1.66275 1.67183 1.71321 Alpha virt. eigenvalues -- 1.74262 1.77744 1.81655 1.82271 1.85489 Alpha virt. eigenvalues -- 1.87272 1.89728 1.91659 1.95634 1.96671 Alpha virt. eigenvalues -- 1.99364 1.99836 2.02866 2.04133 2.06233 Alpha virt. eigenvalues -- 2.09058 2.12233 2.15330 2.16542 2.23557 Alpha virt. eigenvalues -- 2.25266 2.26801 2.29882 2.30543 2.40273 Alpha virt. eigenvalues -- 2.41798 2.43913 2.46786 2.47084 2.47975 Alpha virt. eigenvalues -- 2.50673 2.55066 2.59360 2.74342 2.92061 Alpha virt. eigenvalues -- 2.96581 2.98190 2.99336 3.02293 3.03372 Alpha virt. eigenvalues -- 3.05424 3.09205 3.14623 3.15504 3.16431 Alpha virt. eigenvalues -- 3.17355 3.17887 3.20897 3.38767 3.55871 Alpha virt. eigenvalues -- 3.63033 3.98814 4.00927 4.03742 69.42277 Alpha virt. eigenvalues -- 577.00664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.708415 -0.267068 0.059314 0.013562 0.344989 0.012549 2 W -0.267068 12.788583 -0.098154 -0.075080 -0.072260 0.046740 3 C 0.059314 -0.098154 5.502786 0.094427 0.015707 -0.050666 4 C 0.013562 -0.075080 0.094427 5.451484 -0.025428 -0.054927 5 H 0.344989 -0.072260 0.015707 -0.025428 0.995523 -0.012084 6 O 0.012549 0.046740 -0.050666 -0.054927 -0.012084 8.616921 7 H -0.011827 0.066528 0.005322 0.003743 0.000511 0.208082 8 O 0.055071 -0.071303 -0.029345 -0.054159 -0.015212 0.005591 9 H -0.018826 0.115850 0.003256 0.002955 0.001732 0.002272 10 O -0.027652 0.036688 -0.046581 -0.003123 -0.004298 -0.093051 11 H -0.003519 0.058552 0.000680 0.000957 -0.000139 0.008746 12 H -0.120659 0.082187 -0.073046 0.360184 0.005155 0.003275 13 H 0.033481 -0.076560 0.392292 -0.045104 0.000664 -0.012125 7 8 9 10 11 12 1 C -0.011827 0.055071 -0.018826 -0.027652 -0.003519 -0.120659 2 W 0.066528 -0.071303 0.115850 0.036688 0.058552 0.082187 3 C 0.005322 -0.029345 0.003256 -0.046581 0.000680 -0.073046 4 C 0.003743 -0.054159 0.002955 -0.003123 0.000957 0.360184 5 H 0.000511 -0.015212 0.001732 -0.004298 -0.000139 0.005155 6 O 0.208082 0.005591 0.002272 -0.093051 0.008746 0.003275 7 H 0.594265 0.002486 0.000094 -0.012173 0.004899 -0.000093 8 O 0.002486 8.704539 0.114888 -0.076469 -0.034400 -0.003155 9 H 0.000094 0.114888 0.653497 -0.003200 0.017811 0.000380 10 O -0.012173 -0.076469 -0.003200 8.652484 0.198138 0.000950 11 H 0.004899 -0.034400 0.017811 0.198138 0.667029 0.000075 12 H -0.000093 -0.003155 0.000380 0.000950 0.000075 1.010240 13 H 0.000139 -0.007883 0.000108 -0.001386 -0.000273 -0.000799 13 1 C 0.033481 2 W -0.076560 3 C 0.392292 4 C -0.045104 5 H 0.000664 6 O -0.012125 7 H 0.000139 8 O -0.007883 9 H 0.000108 10 O -0.001386 11 H -0.000273 12 H -0.000799 13 H 0.896228 Mulliken atomic charges: 1 1 C 0.222170 2 W 1.465296 3 C 0.224006 4 C 0.330511 5 H -0.234861 6 O -0.681323 7 H 0.138025 8 O -0.590649 9 H 0.109183 10 O -0.620328 11 H 0.081445 12 H -0.264692 13 H -0.178783 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012692 2 W 1.465296 3 C 0.045224 4 C 0.065819 6 O -0.543298 8 O -0.481466 10 O -0.538883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.602926 2 W 3.283325 3 C -0.548557 4 C -0.102812 5 H 0.182218 6 O -1.204629 7 H 0.373428 8 O -1.181387 9 H 0.348620 10 O -1.209256 11 H 0.317326 12 H 0.185662 13 H 0.158988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.420708 2 W 3.283325 3 C -0.389569 4 C 0.082850 5 H 0.000000 6 O -0.831202 7 H 0.000000 8 O -0.832767 9 H 0.000000 10 O -0.891929 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 881.2017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2869 Y= 1.7583 Z= -2.0868 Tot= 4.2720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2892 YY= -65.8089 ZZ= -55.1096 XY= 3.2585 XZ= -1.4134 YZ= -1.4736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4467 YY= -9.0730 ZZ= 1.6263 XY= 3.2585 XZ= -1.4134 YZ= -1.4736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7869 YYY= 5.4422 ZZZ= -0.0143 XYY= 23.4456 XXY= 8.4759 XXZ= -0.1461 XZZ= -2.5727 YZZ= 0.6186 YYZ= -14.2021 XYZ= -0.3956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1547 YYYY= -376.9138 ZZZZ= -178.7210 XXXY= 25.9541 XXXZ= -0.2245 YYYX= 0.8150 YYYZ= -8.6824 ZZZX= 0.7111 ZZZY= -1.8155 XXYY= -137.1390 XXZZ= -112.3804 YYZZ= -100.4735 XXYZ= -1.0505 YYXZ= -14.9888 ZZXY= 1.0300 N-N= 3.700833537646D+02 E-N=-1.680243361500D+03 KE= 3.628043667491D+02 Exact polarizability: 142.657 -0.182 106.464 -1.505 -1.048 111.531 Approx polarizability: 134.214 -0.197 92.639 -3.137 -1.235 109.071 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -52.2592 -0.0008 -0.0008 -0.0006 32.7926 61.1029 Low frequencies --- 136.2491 183.6533 211.1077 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 -- 135.1231 182.8505 210.5415 Red. masses -- 4.6810 4.5440 2.3645 Frc consts -- 0.0504 0.0895 0.0618 IR Inten -- 8.5782 7.6546 22.2751 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.06 -0.03 -0.05 0.01 0.09 -0.05 -0.01 2 74 -0.01 0.01 0.01 0.00 0.06 0.00 0.03 0.01 0.02 3 6 -0.08 0.00 -0.06 0.01 -0.23 0.01 -0.03 -0.03 -0.02 4 6 0.00 -0.05 -0.10 -0.01 -0.28 0.02 0.03 -0.05 -0.03 5 1 0.14 -0.11 -0.09 -0.04 -0.12 0.02 0.13 -0.04 -0.03 6 8 0.05 0.05 0.19 -0.10 0.01 -0.02 -0.19 -0.06 0.00 7 1 0.18 0.11 0.35 0.02 0.09 0.12 -0.63 -0.31 -0.53 8 8 0.07 -0.05 0.22 0.15 -0.01 -0.06 -0.11 0.06 -0.01 9 1 0.32 0.01 0.43 0.09 0.01 -0.09 -0.24 0.12 -0.06 10 8 -0.01 -0.05 -0.34 0.01 -0.21 0.08 -0.02 0.03 -0.10 11 1 0.12 -0.12 -0.39 0.11 -0.24 -0.08 -0.02 0.03 -0.16 12 1 0.01 -0.10 -0.17 -0.01 -0.56 0.03 0.03 -0.05 -0.10 13 1 -0.16 0.00 -0.11 0.03 -0.57 0.01 -0.07 -0.01 -0.04 4 5 6 A A A Frequencies -- 220.5769 237.4453 327.7948 Red. masses -- 4.2528 2.9099 3.2275 Frc consts -- 0.1219 0.0967 0.2043 IR Inten -- 8.2008 32.4465 120.4151 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 -0.02 0.00 0.22 0.01 -0.01 -0.01 0.01 2 74 -0.02 -0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 3 6 -0.13 -0.07 -0.03 0.01 -0.18 0.00 -0.04 -0.08 -0.01 4 6 0.00 0.05 -0.08 0.00 0.07 0.03 -0.03 -0.03 0.01 5 1 0.22 0.22 -0.06 -0.04 0.47 0.03 -0.03 0.07 0.02 6 8 0.12 0.02 -0.15 0.00 0.00 0.22 0.01 0.03 0.10 7 1 0.27 0.20 -0.04 -0.05 -0.12 0.23 -0.48 -0.19 -0.53 8 8 0.08 -0.01 -0.24 -0.07 0.01 -0.01 0.28 -0.03 0.01 9 1 -0.24 -0.13 -0.53 -0.47 0.12 -0.20 0.13 -0.12 -0.15 10 8 0.00 -0.01 -0.15 0.00 -0.02 0.02 -0.01 0.21 0.01 11 1 -0.05 0.03 -0.28 -0.09 0.06 -0.29 -0.22 0.29 0.32 12 1 0.01 0.07 -0.20 0.00 0.15 0.02 -0.03 0.01 -0.02 13 1 -0.25 -0.18 -0.10 0.04 -0.41 0.01 -0.03 -0.08 0.00 7 8 9 A A A Frequencies -- 338.5264 375.1301 454.8655 Red. masses -- 1.4760 1.4339 1.4813 Frc consts -- 0.0997 0.1189 0.1806 IR Inten -- 210.9424 141.2477 42.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.03 0.04 0.01 -0.01 0.03 -0.02 2 74 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.05 -0.08 -0.01 -0.01 0.02 0.01 0.04 0.01 0.01 4 6 0.00 0.01 -0.05 0.01 -0.03 0.02 0.02 -0.02 -0.02 5 1 -0.01 0.24 -0.03 0.03 -0.07 0.01 0.00 -0.03 -0.02 6 8 -0.03 -0.01 0.02 -0.10 -0.05 -0.02 -0.10 -0.01 -0.04 7 1 -0.02 0.01 0.02 0.29 -0.04 0.61 0.15 -0.01 0.36 8 8 -0.07 0.01 -0.09 0.02 0.00 0.01 0.03 0.00 -0.02 9 1 0.73 -0.21 0.30 -0.25 -0.03 -0.20 0.29 0.00 0.16 10 8 0.00 0.03 -0.04 -0.03 0.07 -0.06 0.01 0.11 0.04 11 1 0.19 -0.11 0.40 -0.05 0.02 0.61 -0.09 0.24 -0.79 12 1 0.00 0.11 0.06 0.02 -0.16 -0.02 0.02 -0.11 0.03 13 1 0.03 -0.12 -0.03 0.01 -0.03 0.01 0.02 -0.06 -0.01 10 11 12 A A A Frequencies -- 468.1187 523.3126 540.1713 Red. masses -- 2.6175 7.3666 6.4719 Frc consts -- 0.3379 1.1886 1.1126 IR Inten -- 113.7716 11.3136 482.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.25 0.00 -0.24 -0.08 0.03 0.15 0.04 0.07 2 74 0.00 -0.02 0.00 0.03 0.01 0.01 0.00 0.05 -0.02 3 6 0.00 0.19 -0.02 -0.16 -0.04 -0.10 -0.13 0.07 0.05 4 6 -0.04 -0.16 -0.03 -0.23 0.07 -0.04 0.02 -0.07 0.13 5 1 -0.03 -0.02 -0.01 -0.21 -0.12 0.02 0.06 0.47 0.11 6 8 0.03 0.05 0.03 -0.13 0.18 -0.04 0.08 -0.29 0.02 7 1 -0.19 -0.07 -0.24 -0.08 -0.14 0.26 0.01 -0.32 -0.07 8 8 -0.03 0.00 -0.01 -0.07 -0.29 -0.01 -0.07 -0.40 -0.06 9 1 0.08 -0.10 0.00 -0.42 -0.06 -0.09 0.18 -0.10 0.31 10 8 0.05 -0.02 -0.01 0.39 0.04 -0.04 -0.05 0.06 0.04 11 1 0.06 -0.03 0.07 0.23 0.12 0.04 0.07 0.01 -0.14 12 1 -0.04 -0.85 0.00 -0.24 0.24 0.03 0.04 -0.06 -0.18 13 1 0.00 0.08 -0.02 -0.14 -0.05 -0.08 -0.08 0.30 0.10 13 14 15 A A A Frequencies -- 546.3872 557.3202 618.8771 Red. masses -- 8.1378 4.1540 5.0274 Frc consts -- 1.4314 0.7602 1.1345 IR Inten -- 199.9126 220.1321 171.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.00 0.07 -0.19 0.00 -0.14 -0.03 0.02 -0.07 2 74 0.08 0.00 0.01 -0.01 0.02 0.03 0.02 0.00 0.01 3 6 -0.24 0.01 -0.14 0.27 0.01 -0.06 0.12 0.00 0.01 4 6 -0.37 -0.01 -0.07 0.03 -0.01 -0.22 0.09 0.10 -0.06 5 1 -0.25 0.06 0.04 -0.06 0.07 -0.20 -0.02 -0.61 -0.08 6 8 0.07 -0.16 -0.01 0.03 -0.22 0.03 -0.02 0.24 -0.01 7 1 0.18 -0.10 0.11 0.06 0.17 -0.19 -0.15 0.04 -0.07 8 8 0.05 0.11 0.00 0.03 -0.06 0.05 -0.05 -0.27 -0.02 9 1 0.13 0.14 0.08 -0.46 -0.27 -0.43 -0.16 -0.14 -0.01 10 8 -0.32 -0.01 0.02 0.04 0.02 -0.02 -0.31 0.00 0.02 11 1 -0.23 -0.03 -0.20 -0.01 0.05 -0.07 -0.24 -0.05 0.07 12 1 -0.39 0.01 0.00 0.01 0.02 0.31 0.08 -0.15 0.11 13 1 -0.28 0.05 -0.16 0.17 0.15 -0.12 0.04 -0.40 -0.05 16 17 18 A A A Frequencies -- 625.7963 729.2690 753.2164 Red. masses -- 1.4465 1.1272 1.3262 Frc consts -- 0.3338 0.3532 0.4433 IR Inten -- 86.9603 212.9417 65.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 -0.10 0.00 2 74 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.00 0.02 0.05 0.00 0.00 0.13 0.00 4 6 -0.02 0.13 0.02 0.00 0.02 -0.02 0.00 0.01 0.00 5 1 0.00 -0.76 0.01 0.03 0.12 -0.02 0.00 0.54 0.01 6 8 0.03 -0.10 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.02 7 1 -0.02 -0.11 -0.07 0.06 0.29 -0.10 -0.05 -0.23 0.06 8 8 -0.01 0.02 0.00 0.02 -0.02 -0.04 -0.01 0.01 0.03 9 1 0.13 -0.10 0.01 -0.08 0.68 0.38 0.00 -0.27 -0.16 10 8 0.05 0.01 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 11 1 0.07 0.01 -0.01 -0.34 0.16 0.16 0.05 -0.03 -0.03 12 1 -0.01 -0.19 -0.04 -0.01 -0.08 0.03 0.00 -0.06 0.00 13 1 -0.01 -0.55 -0.01 0.02 -0.29 -0.01 0.01 -0.72 -0.02 19 20 21 A A A Frequencies -- 770.8328 822.6940 865.4621 Red. masses -- 1.1728 1.5667 1.1238 Frc consts -- 0.4106 0.6247 0.4959 IR Inten -- 79.0574 4.5429 73.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.07 0.00 0.10 0.00 0.00 0.00 2 74 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.04 0.02 0.00 0.08 0.00 -0.06 0.02 0.01 -0.01 4 6 -0.01 0.00 0.03 -0.16 0.00 -0.01 -0.02 0.00 -0.01 5 1 -0.03 0.04 0.05 0.75 -0.01 -0.17 0.10 0.00 -0.05 6 8 -0.06 -0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.01 7 1 0.13 0.86 -0.27 0.00 0.03 0.00 -0.03 -0.13 0.03 8 8 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.04 0.00 -0.02 9 1 -0.01 -0.22 -0.13 0.04 -0.11 -0.03 -0.19 0.41 0.11 10 8 -0.01 0.04 0.01 -0.01 -0.01 0.00 -0.03 0.06 0.01 11 1 0.25 -0.10 -0.05 -0.12 0.05 -0.02 0.77 -0.36 -0.06 12 1 -0.01 -0.02 -0.08 -0.17 0.01 0.01 -0.02 -0.02 0.05 13 1 -0.01 -0.11 0.01 0.51 0.02 0.20 0.08 -0.05 0.02 22 23 24 A A A Frequencies -- 894.7330 906.7705 1062.0049 Red. masses -- 1.1419 1.4911 2.6889 Frc consts -- 0.5386 0.7224 1.7868 IR Inten -- 58.8878 0.1410 49.9592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.00 -0.08 0.00 -0.08 0.01 -0.19 2 74 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.08 0.00 -0.08 0.00 -0.07 -0.01 0.32 4 6 0.02 0.00 -0.01 0.00 0.17 0.01 -0.05 0.00 -0.05 5 1 0.54 0.00 -0.19 0.00 0.31 0.00 0.31 0.01 -0.37 6 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.03 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 12 1 0.00 -0.01 0.40 0.00 -0.88 -0.02 -0.04 0.01 -0.58 13 1 -0.64 0.00 -0.30 0.00 0.29 0.01 0.17 -0.01 0.50 25 26 27 A A A Frequencies -- 1087.8375 1224.0527 1313.9581 Red. masses -- 1.5136 3.0237 3.4831 Frc consts -- 1.0553 2.6693 3.5431 IR Inten -- 122.3035 9.0144 1.2185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.16 0.24 0.00 -0.06 0.00 0.01 -0.25 2 74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.11 0.00 0.03 0.13 0.00 0.16 0.14 0.00 -0.13 4 6 0.00 0.00 -0.06 -0.27 0.00 -0.09 -0.11 -0.01 0.33 5 1 -0.02 -0.01 0.17 -0.62 -0.01 0.29 0.17 0.01 -0.37 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 0.01 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.03 0.04 0.01 0.00 0.00 0.01 0.02 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 12 1 0.04 0.03 -0.88 -0.31 -0.01 0.31 -0.09 0.01 -0.51 13 1 -0.29 0.00 -0.23 -0.37 0.01 -0.13 -0.35 0.01 -0.47 28 29 30 A A A Frequencies -- 3206.8219 3284.9125 3293.8706 Red. masses -- 1.0957 1.1002 1.1011 Frc consts -- 6.6389 6.9945 7.0385 IR Inten -- 29.4619 21.1174 25.7060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.08 2 74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 0.08 -0.01 0.00 0.01 4 6 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.02 0.00 0.04 -0.05 0.00 -0.13 0.37 -0.01 0.91 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.99 0.00 -0.04 0.03 0.00 0.00 0.04 0.00 0.00 13 1 0.02 0.00 -0.03 0.52 0.02 -0.84 0.07 0.00 -0.12 31 32 33 A A A Frequencies -- 3922.8094 3924.5601 3948.3216 Red. masses -- 1.0660 1.0665 1.0661 Frc consts -- 9.6651 9.6785 9.7922 IR Inten -- 177.9053 149.8514 124.9367 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 74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.04 0.02 0.03 -0.03 0.01 0.02 0.00 0.00 0.00 7 1 0.64 -0.29 -0.40 0.46 -0.20 -0.29 0.02 -0.01 -0.01 8 8 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.00 0.00 0.00 9 1 -0.28 -0.29 0.41 0.40 0.40 -0.58 -0.04 -0.04 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 11 1 0.03 0.06 0.01 -0.02 -0.04 -0.01 -0.46 -0.88 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 74 and mass 183.95100 Atom 3 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 273.98269 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 641.76177 881.800421170.40307 X 0.99977 0.02063 -0.00501 Y -0.02067 0.99975 -0.00824 Z 0.00484 0.00834 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13496 0.09822 0.07400 Rotational constants (GHZ): 2.81217 2.04665 1.54198 Zero-point vibrational energy 229533.3 (Joules/Mol) 54.85977 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.41 263.08 302.92 317.36 341.63 (Kelvin) 471.62 487.06 539.73 654.45 673.52 752.93 777.19 786.13 801.86 890.43 900.38 1049.25 1083.71 1109.06 1183.67 1245.21 1287.32 1304.64 1527.99 1565.15 1761.14 1890.49 4613.90 4726.25 4739.14 5644.04 5646.56 5680.75 Zero-point correction= 0.087425 (Hartree/Particle) Thermal correction to Energy= 0.096377 Thermal correction to Enthalpy= 0.097321 Thermal correction to Gibbs Free Energy= 0.053883 Sum of electronic and zero-point Energies= -410.344951 Sum of electronic and thermal Energies= -410.335998 Sum of electronic and thermal Enthalpies= -410.335054 Sum of electronic and thermal Free Energies= -410.378493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.477 34.476 91.424 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.722 Rotational 0.889 2.981 27.984 Vibrational 58.700 28.514 20.717 Vibration 1 0.613 1.918 2.872 Vibration 2 0.630 1.863 2.299 Vibration 3 0.643 1.825 2.039 Vibration 4 0.647 1.810 1.954 Vibration 5 0.656 1.783 1.822 Vibration 6 0.711 1.620 1.271 Vibration 7 0.719 1.599 1.219 Vibration 8 0.746 1.523 1.059 Vibration 9 0.813 1.350 0.781 Vibration 10 0.825 1.321 0.743 Vibration 11 0.878 1.198 0.602 Vibration 12 0.895 1.161 0.565 Vibration 13 0.902 1.148 0.552 Vibration 14 0.913 1.124 0.529 Vibration 15 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.164346D-24 -24.784240 -57.067822 Total V=0 0.268040D+16 15.428199 35.524741 Vib (Bot) 0.316471D-38 -38.499666 -88.648758 Vib (Bot) 1 0.150677D+01 0.178046 0.409965 Vib (Bot) 2 0.109735D+01 0.040347 0.092902 Vib (Bot) 3 0.943154D+00 -0.025417 -0.058525 Vib (Bot) 4 0.896539D+00 -0.047431 -0.109213 Vib (Bot) 5 0.826751D+00 -0.082625 -0.190252 Vib (Bot) 6 0.570781D+00 -0.243531 -0.560750 Vib (Bot) 7 0.549020D+00 -0.260412 -0.599621 Vib (Bot) 8 0.483616D+00 -0.315500 -0.726465 Vib (Bot) 9 0.375514D+00 -0.425374 -0.979459 Vib (Bot) 10 0.360894D+00 -0.442620 -1.019171 Vib (Bot) 11 0.307508D+00 -0.512143 -1.179253 Vib (Bot) 12 0.293258D+00 -0.532751 -1.226704 Vib (Bot) 13 0.288214D+00 -0.540285 -1.244053 Vib (Bot) 14 0.279602D+00 -0.553460 -1.274388 Vib (Bot) 15 0.236580D+00 -0.626022 -1.441469 Vib (V=0) 0.516147D+02 1.712773 3.943806 Vib (V=0) 1 0.208756D+01 0.319639 0.735995 Vib (V=0) 2 0.170590D+01 0.231953 0.534091 Vib (V=0) 3 0.156749D+01 0.195205 0.449477 Vib (V=0) 4 0.152654D+01 0.183708 0.423003 Vib (V=0) 5 0.146619D+01 0.166189 0.382665 Vib (V=0) 6 0.125881D+01 0.099960 0.230166 Vib (V=0) 7 0.124258D+01 0.094324 0.217189 Vib (V=0) 8 0.119562D+01 0.077592 0.178663 Vib (V=0) 9 0.112531D+01 0.051272 0.118057 Vib (V=0) 10 0.111664D+01 0.047913 0.110324 Vib (V=0) 11 0.108699D+01 0.036227 0.083416 Vib (V=0) 12 0.107966D+01 0.033285 0.076642 Vib (V=0) 13 0.107712D+01 0.032264 0.074291 Vib (V=0) 14 0.107287D+01 0.030546 0.070335 Vib (V=0) 15 0.105315D+01 0.022488 0.051782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178254D+09 8.251040 18.998721 Rotational 0.291331D+06 5.464386 12.582214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070719 -0.000149541 0.000025465 2 74 0.000014043 0.000016703 -0.000002952 3 6 -0.000038664 -0.000000456 -0.000018321 4 6 0.000017781 -0.000083963 -0.000067301 5 1 0.000038665 -0.000118242 -0.000104511 6 8 0.000315510 -0.000010494 0.000055673 7 1 -0.000157654 0.000093821 0.000225611 8 8 -0.000218232 -0.000010146 0.000011992 9 1 -0.000002563 0.000103776 -0.000176795 10 8 -0.000119378 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File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 10 15:17:25 2012.