Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556887/Gau-31185.inp" -scrdir="/scratch/webmo-13362/556887/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31186. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C3H6O acetone enol in water --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.50884 B2 1.34173 B3 1.10173 B4 1.10155 B5 1.35916 B6 0.97184 B7 1.11364 B8 1.11362 B9 1.11378 A1 121.44631 A2 120.70677 A3 121.81898 A4 116.78612 A5 108.01972 A6 109.91307 A7 109.90666 A8 112.82996 D1 179.97173 D2 -0.0262 D3 179.92877 D4 90. D5 121.00774 D6 -119.79092 D7 0.63697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 estimate D2E/DX2 ! ! R2 R(1,8) 1.1136 estimate D2E/DX2 ! ! R3 R(1,9) 1.1136 estimate D2E/DX2 ! ! R4 R(1,10) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3417 estimate D2E/DX2 ! ! R6 R(2,6) 1.3592 estimate D2E/DX2 ! ! R7 R(3,4) 1.1017 estimate D2E/DX2 ! ! R8 R(3,5) 1.1015 estimate D2E/DX2 ! ! R9 R(6,7) 0.9718 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.9131 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.9067 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.83 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.3809 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.8168 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.8652 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4463 estimate D2E/DX2 ! ! A8 A(1,2,6) 116.7861 estimate D2E/DX2 ! ! A9 A(3,2,6) 121.7675 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.7068 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.819 estimate D2E/DX2 ! ! A12 A(4,3,5) 117.4742 estimate D2E/DX2 ! ! A13 A(2,6,7) 108.0197 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 121.0077 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -59.0635 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -119.7909 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 60.1379 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 0.637 estimate D2E/DX2 ! ! D6 D(10,1,2,6) -179.4343 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.9717 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -0.0262 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0465 estimate D2E/DX2 ! ! D10 D(6,2,3,5) -179.9514 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 90.0 estimate D2E/DX2 ! ! D12 D(3,2,6,7) -90.0715 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508840 3 6 0 1.144672 0.000000 2.208821 4 1 0 1.130452 0.000467 3.310461 5 1 0 2.128463 -0.000428 1.713278 6 8 0 -1.213318 0.001508 2.121362 7 1 0 -1.482841 -0.922331 2.256846 8 1 0 -0.539393 -0.897427 -0.379298 9 1 0 -0.520228 0.908703 -0.379176 10 1 0 1.026462 -0.011412 -0.432143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508840 0.000000 3 C 2.487803 1.341733 0.000000 4 H 3.498153 2.126914 1.101732 0.000000 5 H 2.732339 2.138259 1.101548 1.883353 0.000000 6 O 2.443833 1.359164 2.359611 2.628158 3.366606 7 H 2.853571 1.899743 2.785107 2.964955 3.766549 8 H 1.113637 2.159024 3.215557 4.148363 3.507270 9 H 1.113622 2.158930 3.208638 4.142832 3.495776 10 H 1.113779 2.195716 2.643633 3.744068 2.411920 6 7 8 9 10 6 O 0.000000 7 H 0.971842 0.000000 8 H 2.741452 2.799994 0.000000 9 H 2.748830 3.350809 1.806232 0.000000 10 H 3.396641 3.789068 1.799922 1.800463 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.416961 0.063681 0.007671 2 6 0 -0.091139 0.033798 -0.028930 3 6 0 -0.814793 1.162966 0.010461 4 1 0 -1.915584 1.126972 -0.017430 5 1 0 -0.340145 2.155140 0.071357 6 8 0 -0.677869 -1.189836 -0.105047 7 1 0 -0.829109 -1.507599 0.800839 8 1 0 1.786527 -0.512058 0.886382 9 1 0 1.827991 -0.403101 -0.916083 10 1 0 1.827091 1.096662 0.080099 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9179987 8.9301674 4.9226563 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6229054392 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.416961 0.063681 0.007671 2 C 2 1.9255 1.100 -0.091139 0.033798 -0.028930 3 C 3 1.9255 1.100 -0.814793 1.162966 0.010461 4 H 4 1.4430 1.100 -1.915584 1.126972 -0.017430 5 H 5 1.4430 1.100 -0.340145 2.155140 0.071357 6 O 6 1.7500 1.100 -0.677869 -1.189836 -0.105047 7 H 7 1.4430 1.100 -0.829109 -1.507599 0.800839 8 H 8 1.4430 1.100 1.786527 -0.512058 0.886382 9 H 9 1.4430 1.100 1.827991 -0.403101 -0.916083 10 H 10 1.4430 1.100 1.827091 1.096662 0.080099 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.15D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2484300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 679 203. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 638 214. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -193.121609655 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16204 -10.24156 -10.18484 -10.17114 -1.04848 Alpha occ. eigenvalues -- -0.76770 -0.68194 -0.57870 -0.48731 -0.44645 Alpha occ. eigenvalues -- -0.43977 -0.40218 -0.37840 -0.35987 -0.28934 Alpha occ. eigenvalues -- -0.24097 Alpha virt. eigenvalues -- 0.02566 0.08483 0.12904 0.13706 0.16014 Alpha virt. eigenvalues -- 0.17807 0.19234 0.23955 0.32112 0.37143 Alpha virt. eigenvalues -- 0.53126 0.53701 0.57180 0.61424 0.63634 Alpha virt. eigenvalues -- 0.66730 0.67325 0.68692 0.76233 0.80524 Alpha virt. eigenvalues -- 0.84720 0.86895 0.88686 0.92508 0.94307 Alpha virt. eigenvalues -- 0.96002 1.03798 1.08904 1.15554 1.21025 Alpha virt. eigenvalues -- 1.23003 1.37347 1.47263 1.63270 1.69873 Alpha virt. eigenvalues -- 1.73812 1.79538 1.85180 1.94311 1.95584 Alpha virt. eigenvalues -- 1.97569 2.15573 2.16556 2.21428 2.36344 Alpha virt. eigenvalues -- 2.38700 2.41877 2.46000 2.52697 2.76995 Alpha virt. eigenvalues -- 2.89565 3.00158 3.84416 4.11785 4.20410 Alpha virt. eigenvalues -- 4.49178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221225 0.374102 -0.086249 0.006707 -0.004700 -0.072126 2 C 0.374102 4.438565 0.662928 -0.024786 -0.017206 0.298698 3 C -0.086249 0.662928 5.200573 0.348716 0.352257 -0.061684 4 H 0.006707 -0.024786 0.348716 0.570225 -0.036066 -0.001608 5 H -0.004700 -0.017206 0.352257 -0.036066 0.553531 0.003338 6 O -0.072126 0.298698 -0.061684 -0.001608 0.003338 8.235109 7 H 0.001091 -0.025213 -0.003622 0.000336 -0.000200 0.245859 8 H 0.354344 -0.028759 0.000368 -0.000222 0.000230 0.001556 9 H 0.359443 -0.031501 0.000594 -0.000193 0.000141 0.002187 10 H 0.353866 -0.021749 0.000585 0.000039 0.001608 0.003021 7 8 9 10 1 C 0.001091 0.354344 0.359443 0.353866 2 C -0.025213 -0.028759 -0.031501 -0.021749 3 C -0.003622 0.000368 0.000594 0.000585 4 H 0.000336 -0.000222 -0.000193 0.000039 5 H -0.000200 0.000230 0.000141 0.001608 6 O 0.245859 0.001556 0.002187 0.003021 7 H 0.344762 0.001979 -0.000484 -0.000199 8 H 0.001979 0.569272 -0.031463 -0.025532 9 H -0.000484 -0.031463 0.565952 -0.026448 10 H -0.000199 -0.025532 -0.026448 0.552824 Mulliken charges: 1 1 C -0.507703 2 C 0.374921 3 C -0.414466 4 H 0.136852 5 H 0.147067 6 O -0.654349 7 H 0.435692 8 H 0.158228 9 H 0.161773 10 H 0.161985 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025717 2 C 0.374921 3 C -0.130547 6 O -0.218658 Electronic spatial extent (au): = 288.9621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6484 Y= -0.0351 Z= 1.8325 Tot= 1.9442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1271 YY= -23.9838 ZZ= -24.6990 XY= 0.4560 XZ= -1.5905 YZ= -2.8377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1428 YY= 0.2862 ZZ= -0.4290 XY= 0.4560 XZ= -1.5905 YZ= -2.8377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1436 YYY= -4.7151 ZZZ= 1.6702 XYY= -1.1367 XXY= -1.6021 XXZ= 1.5101 XZZ= -0.4955 YZZ= -6.1650 YYZ= 5.1680 XYZ= 2.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.9402 YYYY= -142.2123 ZZZZ= -32.7521 XXXY= 3.3916 XXXZ= -1.8907 YYYX= 9.5464 YYYZ= -7.4515 ZZZX= -1.8259 ZZZY= -2.9835 XXYY= -54.1444 XXZZ= -35.5661 YYZZ= -29.7433 XXYZ= -2.4856 YYXZ= -3.7766 ZZXY= 3.2083 N-N= 1.196229054392D+02 E-N=-6.893380478859D+02 KE= 1.912502623652D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003957035 0.000815410 -0.009617671 2 6 0.038915839 -0.003274477 -0.011959728 3 6 0.002633825 0.001280289 0.008416803 4 1 0.000591331 -0.000485766 -0.009609244 5 1 -0.010691858 0.001114132 0.004381001 6 8 -0.018852361 -0.000608144 0.007756033 7 1 -0.002857405 0.001257340 0.000271150 8 1 0.002840069 0.009328650 0.001364466 9 1 0.002570647 -0.009732632 0.001438332 10 1 -0.011193051 0.000305197 0.007558857 ------------------------------------------------------------------- Cartesian Forces: Max 0.038915839 RMS 0.009819602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022996795 RMS 0.006553997 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00649 0.01690 0.02232 0.02860 0.02860 Eigenvalues --- 0.07023 0.07353 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.31467 0.32203 0.32218 0.32220 0.33491 Eigenvalues --- 0.33512 0.53002 0.53117 0.56818 RFO step: Lambda=-4.63277169D-03 EMin= 6.49017213D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03303792 RMS(Int)= 0.00100662 Iteration 2 RMS(Cart)= 0.00126462 RMS(Int)= 0.00034947 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00034947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 -0.00075 0.00000 -0.00233 -0.00233 2.84896 R2 2.10447 -0.00936 0.00000 -0.02863 -0.02863 2.07584 R3 2.10444 -0.00963 0.00000 -0.02947 -0.02947 2.07497 R4 2.10474 -0.01325 0.00000 -0.04057 -0.04057 2.06417 R5 2.53551 -0.00471 0.00000 -0.00821 -0.00821 2.52729 R6 2.56845 0.02300 0.00000 0.04292 0.04292 2.61137 R7 2.08197 -0.00962 0.00000 -0.02832 -0.02832 2.05365 R8 2.08162 -0.01152 0.00000 -0.03390 -0.03390 2.04772 R9 1.83652 -0.00036 0.00000 -0.00068 -0.00068 1.83584 A1 1.91834 0.00285 0.00000 0.01625 0.01628 1.93463 A2 1.91823 0.00286 0.00000 0.01618 0.01621 1.93444 A3 1.96925 -0.00435 0.00000 -0.02415 -0.02404 1.94521 A4 1.89160 -0.00371 0.00000 -0.02707 -0.02712 1.86449 A5 1.88176 0.00114 0.00000 0.00922 0.00932 1.89108 A6 1.88260 0.00109 0.00000 0.00865 0.00874 1.89135 A7 2.11964 0.01171 0.00000 0.04595 0.04533 2.16497 A8 2.03830 -0.00950 0.00000 -0.03734 -0.03790 2.00041 A9 2.12524 -0.00220 0.00000 -0.00868 -0.00926 2.11598 A10 2.10673 0.00128 0.00000 0.00775 0.00771 2.11444 A11 2.12614 -0.00157 0.00000 -0.00956 -0.00960 2.11654 A12 2.05031 0.00030 0.00000 0.00181 0.00177 2.05208 A13 1.88530 0.00538 0.00000 0.03267 0.03267 1.91797 D1 2.11198 0.00107 0.00000 0.02605 0.02602 2.13800 D2 -1.03085 -0.00029 0.00000 -0.03711 -0.03719 -1.06804 D3 -2.09075 0.00003 0.00000 0.01278 0.01286 -2.07789 D4 1.04960 -0.00133 0.00000 -0.05038 -0.05035 0.99926 D5 0.01112 0.00052 0.00000 0.01902 0.01904 0.03016 D6 -3.13172 -0.00084 0.00000 -0.04414 -0.04416 3.10730 D7 3.14110 -0.00029 0.00000 -0.02021 -0.02065 3.12045 D8 -0.00046 0.00027 0.00000 -0.00356 -0.00401 -0.00446 D9 0.00081 0.00115 0.00000 0.04613 0.04658 0.04739 D10 -3.14074 0.00170 0.00000 0.06278 0.06322 -3.07752 D11 1.57080 -0.00023 0.00000 -0.00214 -0.00321 1.56759 D12 -1.57204 -0.00159 0.00000 -0.06548 -0.06441 -1.63646 Item Value Threshold Converged? Maximum Force 0.022997 0.000450 NO RMS Force 0.006554 0.000300 NO Maximum Displacement 0.088192 0.001800 NO RMS Displacement 0.033020 0.001200 NO Predicted change in Energy=-2.389468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003356 -0.007541 -0.004680 2 6 0 0.038521 -0.029235 1.502187 3 6 0 1.166562 -0.006094 2.220233 4 1 0 1.141394 -0.003732 3.306682 5 1 0 2.137845 0.026417 1.740904 6 8 0 -1.200573 0.004981 2.112970 7 1 0 -1.529510 -0.899656 2.244167 8 1 0 -0.539161 -0.884124 -0.393507 9 1 0 -0.539245 0.879398 -0.367758 10 1 0 1.001791 -0.001333 -0.432209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507605 0.000000 3 C 2.513752 1.337386 0.000000 4 H 3.503654 2.114990 1.086743 0.000000 5 H 2.762782 2.113586 1.083607 1.856202 0.000000 6 O 2.432679 1.381876 2.369590 2.628656 3.359156 7 H 2.860477 1.940848 2.840392 3.010872 3.815807 8 H 1.098485 2.158288 3.242231 4.158215 3.542761 9 H 1.098027 2.157805 3.223596 4.135937 3.512954 10 H 1.092309 2.161146 2.657559 3.741497 2.452307 6 7 8 9 10 6 O 0.000000 7 H 0.971483 0.000000 8 H 2.740511 2.817509 0.000000 9 H 2.712190 3.311769 1.763710 0.000000 10 H 3.365766 3.791762 1.776330 1.776128 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.405849 0.206572 0.004991 2 6 0 -0.093513 0.049399 -0.004061 3 6 0 -0.953751 1.073282 0.011903 4 1 0 -2.027209 0.906067 -0.015286 5 1 0 -0.606397 2.099403 0.036931 6 8 0 -0.534792 -1.255706 -0.111560 7 1 0 -0.635119 -1.644626 0.773005 8 1 0 1.848668 -0.317564 0.862816 9 1 0 1.849895 -0.231245 -0.898781 10 1 0 1.696994 1.258090 0.056801 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8207251 8.9543212 4.8951358 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5216334624 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.405849 0.206572 0.004991 2 C 2 1.9255 1.100 -0.093513 0.049399 -0.004061 3 C 3 1.9255 1.100 -0.953751 1.073282 0.011903 4 H 4 1.4430 1.100 -2.027209 0.906067 -0.015286 5 H 5 1.4430 1.100 -0.606397 2.099403 0.036931 6 O 6 1.7500 1.100 -0.534792 -1.255706 -0.111560 7 H 7 1.4430 1.100 -0.635119 -1.644626 0.773005 8 H 8 1.4430 1.100 1.848668 -0.317564 0.862816 9 H 9 1.4430 1.100 1.849895 -0.231245 -0.898781 10 H 10 1.4430 1.100 1.696994 1.258090 0.056801 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.10D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998465 -0.000856 -0.000878 -0.055365 Ang= -6.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2500707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 794 309. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 911 839. Error on total polarization charges = 0.00585 SCF Done: E(RB3LYP) = -193.124178199 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568748 -0.000849330 0.000787411 2 6 0.010922516 0.000073684 -0.006444106 3 6 -0.003826726 0.000732327 0.002109306 4 1 -0.000359783 -0.000287352 -0.000385812 5 1 0.000477618 -0.000159905 -0.000986139 6 8 -0.006195747 0.000603334 0.005348750 7 1 0.000318715 0.000162576 -0.001637482 8 1 -0.000183357 0.000135950 0.000344032 9 1 -0.000364064 -0.000311958 0.000976862 10 1 0.000779576 -0.000099328 -0.000112821 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922516 RMS 0.002932614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006927442 RMS 0.001648763 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.57D-03 DEPred=-2.39D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3536D-01 Trust test= 1.07D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01779 0.02160 0.02854 0.02888 Eigenvalues --- 0.07079 0.07198 0.15747 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16945 0.22081 0.25171 Eigenvalues --- 0.31144 0.32158 0.32218 0.32843 0.33431 Eigenvalues --- 0.35672 0.48479 0.53011 0.56759 RFO step: Lambda=-4.15124532D-04 EMin= 6.49104808D-03 Quartic linear search produced a step of 0.12345. Iteration 1 RMS(Cart)= 0.02016509 RMS(Int)= 0.00048633 Iteration 2 RMS(Cart)= 0.00040590 RMS(Int)= 0.00003650 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 -0.00197 -0.00029 -0.00695 -0.00724 2.84172 R2 2.07584 -0.00015 -0.00353 0.00048 -0.00306 2.07278 R3 2.07497 -0.00040 -0.00364 -0.00037 -0.00401 2.07096 R4 2.06417 0.00077 -0.00501 0.00406 -0.00095 2.06322 R5 2.52729 -0.00273 -0.00101 -0.00512 -0.00614 2.52116 R6 2.61137 0.00693 0.00530 0.01319 0.01849 2.62986 R7 2.05365 -0.00037 -0.00350 -0.00028 -0.00378 2.04987 R8 2.04772 0.00085 -0.00419 0.00402 -0.00017 2.04755 R9 1.83584 -0.00047 -0.00008 -0.00098 -0.00106 1.83477 A1 1.93463 -0.00027 0.00201 -0.00307 -0.00107 1.93356 A2 1.93444 -0.00125 0.00200 -0.01021 -0.00822 1.92622 A3 1.94521 0.00015 -0.00297 0.00337 0.00042 1.94563 A4 1.86449 0.00035 -0.00335 0.00051 -0.00287 1.86162 A5 1.89108 0.00032 0.00115 0.00356 0.00473 1.89581 A6 1.89135 0.00077 0.00108 0.00617 0.00726 1.89861 A7 2.16497 0.00377 0.00560 0.01561 0.02112 2.18608 A8 2.00041 -0.00137 -0.00468 -0.00459 -0.00935 1.99105 A9 2.11598 -0.00238 -0.00114 -0.01005 -0.01127 2.10471 A10 2.11444 -0.00007 0.00095 -0.00070 0.00022 2.11466 A11 2.11654 -0.00064 -0.00118 -0.00411 -0.00533 2.11122 A12 2.05208 0.00072 0.00022 0.00503 0.00522 2.05730 A13 1.91797 -0.00165 0.00403 -0.01276 -0.00873 1.90924 D1 2.13800 0.00016 0.00321 -0.01129 -0.00811 2.12989 D2 -1.06804 0.00031 -0.00459 0.00532 0.00073 -1.06732 D3 -2.07789 -0.00038 0.00159 -0.01913 -0.01754 -2.09543 D4 0.99926 -0.00023 -0.00622 -0.00253 -0.00871 0.99055 D5 0.03016 -0.00016 0.00235 -0.01600 -0.01367 0.01649 D6 3.10730 -0.00001 -0.00545 0.00061 -0.00483 3.10247 D7 3.12045 0.00035 -0.00255 0.01772 0.01512 3.13557 D8 -0.00446 -0.00005 -0.00049 0.00160 0.00106 -0.00341 D9 0.04739 0.00014 0.00575 -0.00022 0.00558 0.05296 D10 -3.07752 -0.00026 0.00780 -0.01634 -0.00849 -3.08601 D11 1.56759 -0.00135 -0.00040 -0.06395 -0.06440 1.50319 D12 -1.63646 -0.00096 -0.00795 -0.04681 -0.05470 -1.69116 Item Value Threshold Converged? Maximum Force 0.006927 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.083017 0.001800 NO RMS Displacement 0.020199 0.001200 NO Predicted change in Energy=-2.406147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005732 -0.010686 -0.002312 2 6 0 0.054514 -0.022931 1.500205 3 6 0 1.173616 -0.001540 2.226208 4 1 0 1.139512 -0.006727 3.310405 5 1 0 2.146586 0.024026 1.750091 6 8 0 -1.191692 0.010836 2.118713 7 1 0 -1.535722 -0.893423 2.200237 8 1 0 -0.542882 -0.890355 -0.377506 9 1 0 -0.557332 0.868269 -0.354712 10 1 0 0.993403 0.001612 -0.442339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503775 0.000000 3 C 2.521359 1.334139 0.000000 4 H 3.505096 2.110523 1.084746 0.000000 5 H 2.775716 2.107467 1.083519 1.857344 0.000000 6 O 2.430167 1.391661 2.367781 2.618196 3.358595 7 H 2.823352 1.943361 2.852480 3.029122 3.821484 8 H 1.096867 2.152930 3.242790 4.148727 3.549085 9 H 1.095906 2.146931 3.227057 4.132552 3.529039 10 H 1.091809 2.157683 2.674628 3.755597 2.477314 6 7 8 9 10 6 O 0.000000 7 H 0.970921 0.000000 8 H 2.732071 2.762336 0.000000 9 H 2.693592 3.254008 1.758831 0.000000 10 H 3.366558 3.765736 1.777633 1.778637 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.396300 0.261919 0.004076 2 6 0 -0.093366 0.056704 -0.006980 3 6 0 -1.005019 1.030589 0.012079 4 1 0 -2.066238 0.806416 -0.003221 5 1 0 -0.707625 2.072096 0.040955 6 8 0 -0.482240 -1.275501 -0.110544 7 1 0 -0.509793 -1.673038 0.774834 8 1 0 1.852548 -0.244071 0.863686 9 1 0 1.848102 -0.174825 -0.893776 10 1 0 1.653442 1.322154 0.046816 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8262459 8.9533063 4.8953857 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5138122623 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.396300 0.261919 0.004076 2 C 2 1.9255 1.100 -0.093366 0.056704 -0.006980 3 C 3 1.9255 1.100 -1.005019 1.030589 0.012079 4 H 4 1.4430 1.100 -2.066238 0.806416 -0.003221 5 H 5 1.4430 1.100 -0.707625 2.072096 0.040955 6 O 6 1.7500 1.100 -0.482240 -1.275501 -0.110544 7 H 7 1.4430 1.100 -0.509793 -1.673038 0.774834 8 H 8 1.4430 1.100 1.852548 -0.244071 0.863686 9 H 9 1.4430 1.100 1.848102 -0.174825 -0.893776 10 H 10 1.4430 1.100 1.653442 1.322154 0.046816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.99D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999765 0.000311 -0.001246 -0.021644 Ang= 2.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2478843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 672 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 907 879. Error on total polarization charges = 0.00582 SCF Done: E(RB3LYP) = -193.124532852 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189625 -0.000343492 0.001288528 2 6 0.001353400 -0.001095666 -0.002825451 3 6 -0.000917928 0.000362278 0.000516862 4 1 -0.000238285 0.000094966 0.000705353 5 1 0.000938074 0.000250587 -0.000583565 6 8 -0.000965645 0.001190462 0.003676696 7 1 -0.000272341 -0.000330316 -0.001932578 8 1 -0.000206413 -0.000909017 -0.000049839 9 1 -0.000383958 0.000857449 -0.000061781 10 1 0.000882720 -0.000077252 -0.000734227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676696 RMS 0.001137032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903930 RMS 0.000736447 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.55D-04 DEPred=-2.41D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 8.4853D-01 2.9319D-01 Trust test= 1.47D+00 RLast= 9.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00837 0.01821 0.02871 0.02980 Eigenvalues --- 0.07088 0.07410 0.15737 0.16000 0.16000 Eigenvalues --- 0.16000 0.16352 0.16421 0.23659 0.25767 Eigenvalues --- 0.31575 0.32218 0.32427 0.32983 0.33583 Eigenvalues --- 0.38217 0.50761 0.53314 0.59521 RFO step: Lambda=-1.50452055D-03 EMin= 6.17481721D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06628155 RMS(Int)= 0.03637389 Iteration 2 RMS(Cart)= 0.03885276 RMS(Int)= 0.00300571 Iteration 3 RMS(Cart)= 0.00257812 RMS(Int)= 0.00006529 Iteration 4 RMS(Cart)= 0.00000895 RMS(Int)= 0.00006507 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84172 -0.00045 -0.01447 -0.00354 -0.01802 2.82371 R2 2.07278 0.00085 -0.00611 0.00045 -0.00567 2.06711 R3 2.07096 0.00090 -0.00802 0.00079 -0.00723 2.06373 R4 2.06322 0.00111 -0.00189 -0.00049 -0.00238 2.06084 R5 2.52116 0.00017 -0.01227 -0.00032 -0.01259 2.50857 R6 2.62986 0.00190 0.03698 0.01729 0.05428 2.68413 R7 2.04987 0.00072 -0.00755 -0.00068 -0.00823 2.04164 R8 2.04755 0.00110 -0.00033 0.00060 0.00027 2.04783 R9 1.83477 0.00025 -0.00212 0.00122 -0.00091 1.83387 A1 1.93356 -0.00043 -0.00213 -0.00402 -0.00627 1.92730 A2 1.92622 -0.00032 -0.01644 -0.00056 -0.01711 1.90911 A3 1.94563 0.00054 0.00084 0.00360 0.00445 1.95008 A4 1.86162 0.00039 -0.00574 -0.00056 -0.00653 1.85508 A5 1.89581 -0.00015 0.00945 -0.00125 0.00819 1.90400 A6 1.89861 -0.00004 0.01452 0.00270 0.01726 1.91587 A7 2.18608 0.00086 0.04224 0.01781 0.06003 2.24611 A8 1.99105 0.00029 -0.01871 -0.00525 -0.02398 1.96707 A9 2.10471 -0.00116 -0.02255 -0.01360 -0.03617 2.06854 A10 2.11466 -0.00023 0.00044 -0.00199 -0.00161 2.11306 A11 2.11122 0.00001 -0.01066 -0.00191 -0.01263 2.09859 A12 2.05730 0.00022 0.01044 0.00385 0.01423 2.07153 A13 1.90924 -0.00137 -0.01746 -0.01446 -0.03192 1.87732 D1 2.12989 -0.00000 -0.01622 -0.02038 -0.03671 2.09318 D2 -1.06732 -0.00014 0.00145 -0.04236 -0.04098 -1.10830 D3 -2.09543 0.00002 -0.03509 -0.02392 -0.05891 -2.15434 D4 0.99055 -0.00012 -0.01741 -0.04589 -0.06318 0.92737 D5 0.01649 0.00011 -0.02733 -0.01847 -0.04584 -0.02934 D6 3.10247 -0.00003 -0.00966 -0.04044 -0.05011 3.05237 D7 3.13557 -0.00014 0.03025 -0.01159 0.01866 -3.12896 D8 -0.00341 0.00015 0.00211 0.01137 0.01348 0.01007 D9 0.05296 -0.00004 0.01115 0.01139 0.02254 0.07551 D10 -3.08601 0.00025 -0.01698 0.03435 0.01737 -3.06864 D11 1.50319 -0.00155 -0.12881 -0.21460 -0.34337 1.15982 D12 -1.69116 -0.00161 -0.10940 -0.23435 -0.34380 -2.03496 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.423008 0.001800 NO RMS Displacement 0.099727 0.001200 NO Predicted change in Energy=-2.919771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018055 -0.029133 0.018664 2 6 0 0.109080 -0.027410 1.507486 3 6 0 1.211647 0.001991 2.246184 4 1 0 1.160368 -0.012394 3.325259 5 1 0 2.185401 0.038731 1.772078 6 8 0 -1.149153 0.015702 2.165117 7 1 0 -1.606950 -0.818899 1.976390 8 1 0 -0.535562 -0.931657 -0.319246 9 1 0 -0.637832 0.814237 -0.293169 10 1 0 0.955326 0.027914 -0.469772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494241 0.000000 3 C 2.544598 1.327476 0.000000 4 H 3.510346 2.099936 1.080388 0.000000 5 H 2.816787 2.094158 1.083662 1.861633 0.000000 6 O 2.426655 1.420382 2.362230 2.584686 3.357717 7 H 2.642161 1.947070 2.948073 3.182443 3.893482 8 H 1.093868 2.137796 3.241275 4.123547 3.566361 9 H 1.092079 2.123348 3.244785 4.124301 3.582918 10 H 1.090548 2.151451 2.728147 3.800779 2.557165 6 7 8 9 10 6 O 0.000000 7 H 0.970440 0.000000 8 H 2.728743 2.535849 0.000000 9 H 2.634820 2.959261 1.749082 0.000000 10 H 3.372183 3.642260 1.779377 1.785398 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.343773 0.450701 -0.004978 2 6 0 -0.102449 0.074951 -0.001750 3 6 0 -1.166110 0.868935 0.018440 4 1 0 -2.166385 0.460821 0.029898 5 1 0 -1.043400 1.945600 0.026124 6 8 0 -0.304778 -1.327354 -0.102195 7 1 0 0.037588 -1.731592 0.710905 8 1 0 1.847661 0.036961 0.873352 9 1 0 1.831643 0.006866 -0.875398 10 1 0 1.479824 1.532656 -0.017589 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8681268 8.9198943 4.8830479 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4161096489 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.343773 0.450701 -0.004978 2 C 2 1.9255 1.100 -0.102449 0.074951 -0.001750 3 C 3 1.9255 1.100 -1.166110 0.868935 0.018440 4 H 4 1.4430 1.100 -2.166385 0.460821 0.029898 5 H 5 1.4430 1.100 -1.043400 1.945600 0.026124 6 O 6 1.7500 1.100 -0.304778 -1.327354 -0.102195 7 H 7 1.4430 1.100 0.037588 -1.731592 0.710905 8 H 8 1.4430 1.100 1.847661 0.036961 0.873352 9 H 9 1.4430 1.100 1.831643 0.006866 -0.875398 10 H 10 1.4430 1.100 1.479824 1.532656 -0.017589 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.71D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997118 0.001961 -0.006490 -0.075562 Ang= 8.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2446227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 5.28D-15 for 508 428. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 857 315. Error on total polarization charges = 0.00582 SCF Done: E(RB3LYP) = -193.125461183 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002649610 -0.000167434 0.001485201 2 6 -0.023498156 -0.000018161 0.008515451 3 6 0.005799425 0.000557019 -0.003703647 4 1 0.000081215 0.000452441 0.003001146 5 1 0.001650575 0.000568437 0.000536883 6 8 0.015040400 -0.001098320 -0.001701381 7 1 -0.002645274 0.000143955 -0.002765041 8 1 -0.000097733 -0.003172224 -0.001559187 9 1 -0.000116762 0.003012595 -0.001874396 10 1 0.001136700 -0.000278307 -0.001935030 ------------------------------------------------------------------- Cartesian Forces: Max 0.023498156 RMS 0.005684317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083161 RMS 0.003300243 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.28D-04 DEPred=-2.92D-04 R= 3.18D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5407D+00 Trust test= 3.18D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00677 0.01813 0.02872 0.02985 Eigenvalues --- 0.07076 0.07659 0.15962 0.16000 0.16000 Eigenvalues --- 0.16071 0.16407 0.17158 0.24705 0.28033 Eigenvalues --- 0.32001 0.32236 0.32723 0.33110 0.34144 Eigenvalues --- 0.37988 0.52931 0.55912 0.88225 RFO step: Lambda=-1.10767605D-03 EMin= 1.82675671D-03 Quartic linear search produced a step of 0.14794. Iteration 1 RMS(Cart)= 0.05319534 RMS(Int)= 0.03207677 Iteration 2 RMS(Cart)= 0.03319681 RMS(Int)= 0.00236523 Iteration 3 RMS(Cart)= 0.00214504 RMS(Int)= 0.00001255 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00001184 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82371 0.00357 -0.00267 -0.00373 -0.00640 2.81731 R2 2.06711 0.00314 -0.00084 0.00116 0.00033 2.06744 R3 2.06373 0.00293 -0.00107 -0.00125 -0.00232 2.06141 R4 2.06084 0.00187 -0.00035 0.00036 0.00000 2.06084 R5 2.50857 0.00620 -0.00186 -0.00194 -0.00380 2.50477 R6 2.68413 -0.01308 0.00803 0.01749 0.02552 2.70965 R7 2.04164 0.00299 -0.00122 -0.00109 -0.00230 2.03933 R8 2.04783 0.00126 0.00004 0.00062 0.00066 2.04849 R9 1.83387 0.00168 -0.00013 0.00111 0.00098 1.83484 A1 1.92730 0.00043 -0.00093 0.00214 0.00120 1.92850 A2 1.90911 0.00132 -0.00253 -0.00460 -0.00714 1.90197 A3 1.95008 0.00087 0.00066 0.00107 0.00173 1.95181 A4 1.85508 0.00046 -0.00097 0.00136 0.00036 1.85545 A5 1.90400 -0.00153 0.00121 -0.00353 -0.00232 1.90168 A6 1.91587 -0.00160 0.00255 0.00362 0.00618 1.92205 A7 2.24611 -0.00696 0.00888 0.02005 0.02893 2.27504 A8 1.96707 0.00526 -0.00355 -0.00191 -0.00546 1.96161 A9 2.06854 0.00168 -0.00535 -0.01794 -0.02329 2.04524 A10 2.11306 -0.00051 -0.00024 -0.00225 -0.00249 2.11057 A11 2.09859 0.00149 -0.00187 -0.00260 -0.00446 2.09413 A12 2.07153 -0.00099 0.00211 0.00485 0.00696 2.07849 A13 1.87732 0.00107 -0.00472 -0.00985 -0.01457 1.86274 D1 2.09318 -0.00065 -0.00543 -0.00756 -0.01302 2.08016 D2 -1.10830 -0.00076 -0.00606 -0.00415 -0.01021 -1.11851 D3 -2.15434 0.00095 -0.00872 -0.00740 -0.01611 -2.17045 D4 0.92737 0.00083 -0.00935 -0.00399 -0.01330 0.91407 D5 -0.02934 0.00041 -0.00678 -0.00528 -0.01208 -0.04142 D6 3.05237 0.00029 -0.00741 -0.00187 -0.00927 3.04309 D7 -3.12896 -0.00044 0.00276 0.01250 0.01525 -3.11371 D8 0.01007 0.00045 0.00199 0.01467 0.01665 0.02673 D9 0.07551 -0.00040 0.00334 0.00836 0.01171 0.08721 D10 -3.06864 0.00049 0.00257 0.01053 0.01311 -3.05554 D11 1.15982 -0.00274 -0.05080 -0.27814 -0.32892 0.83090 D12 -2.03496 -0.00319 -0.05086 -0.27374 -0.32462 -2.35958 Item Value Threshold Converged? Maximum Force 0.013083 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.330580 0.001800 NO RMS Displacement 0.084041 0.001200 NO Predicted change in Energy=-7.753913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029142 -0.048102 0.038039 2 6 0 0.139818 -0.043174 1.519281 3 6 0 1.239613 0.006487 2.257417 4 1 0 1.186303 -0.023958 3.334838 5 1 0 2.210021 0.077655 1.779581 6 8 0 -1.115434 -0.027176 2.212184 7 1 0 -1.670091 -0.710121 1.801455 8 1 0 -0.526959 -0.966267 -0.287654 9 1 0 -0.686674 0.774419 -0.246693 10 1 0 0.926815 0.039319 -0.479458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490855 0.000000 3 C 2.557021 1.325466 0.000000 4 H 3.513797 2.095650 1.079169 0.000000 5 H 2.839478 2.089999 1.084013 1.864711 0.000000 6 O 2.430510 1.433886 2.355722 2.560928 3.355114 7 H 2.498123 1.949413 3.031139 3.313769 3.959336 8 H 1.094040 2.135814 3.247216 4.116510 3.585289 9 H 1.090854 2.114287 3.251287 4.119807 3.603070 10 H 1.090550 2.149680 2.754888 3.823636 2.598336 6 7 8 9 10 6 O 0.000000 7 H 0.970956 0.000000 8 H 2.734481 2.395148 0.000000 9 H 2.621539 2.714015 1.748477 0.000000 10 H 3.379370 3.536686 1.778047 1.788267 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.310168 0.535836 -0.009436 2 6 0 -0.110111 0.082722 0.002496 3 6 0 -1.234590 0.784220 0.020026 4 1 0 -2.194642 0.292436 0.052489 5 1 0 -1.197669 1.867467 0.002790 6 8 0 -0.229134 -1.343673 -0.082727 7 1 0 0.391513 -1.715090 0.565040 8 1 0 1.836605 0.169379 0.876848 9 1 0 1.815738 0.095512 -0.869944 10 1 0 1.388720 1.623007 -0.043922 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406344 8.8716501 4.8643470 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3423042505 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.310168 0.535836 -0.009436 2 C 2 1.9255 1.100 -0.110111 0.082722 0.002496 3 C 3 1.9255 1.100 -1.234590 0.784220 0.020026 4 H 4 1.4430 1.100 -2.194642 0.292436 0.052489 5 H 5 1.4430 1.100 -1.197669 1.867467 0.002790 6 O 6 1.7500 1.100 -0.229134 -1.343673 -0.082727 7 H 7 1.4430 1.100 0.391513 -1.715090 0.565040 8 H 8 1.4430 1.100 1.836605 0.169379 0.876848 9 H 9 1.4430 1.100 1.815738 0.095512 -0.869944 10 H 10 1.4430 1.100 1.388720 1.623007 -0.043922 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.59D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999333 0.001163 -0.004552 -0.036214 Ang= 4.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2467947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 873. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 670 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 9.27D-14 for 623 491. Error on total polarization charges = 0.00580 SCF Done: E(RB3LYP) = -193.126396644 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003839840 0.000056012 0.001119923 2 6 -0.034872555 -0.000473685 0.015990429 3 6 0.009194188 0.000760908 -0.005696901 4 1 0.000332259 0.000720074 0.003582478 5 1 0.001533377 0.000293163 0.001153284 6 8 0.021971598 -0.003127760 -0.008393055 7 1 -0.002877288 0.001421404 -0.001432671 8 1 0.000206015 -0.003340071 -0.001510118 9 1 -0.000182709 0.003724599 -0.002874967 10 1 0.000855275 -0.000034646 -0.001938402 ------------------------------------------------------------------- Cartesian Forces: Max 0.034872555 RMS 0.008637673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021481583 RMS 0.004928574 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.35D-04 DEPred=-7.75D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 1.4270D+00 1.4002D+00 Trust test= 1.21D+00 RLast= 4.67D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00637 0.01802 0.02892 0.02984 Eigenvalues --- 0.07069 0.07535 0.15972 0.15995 0.16000 Eigenvalues --- 0.16040 0.16337 0.17301 0.24900 0.26999 Eigenvalues --- 0.31728 0.32211 0.32516 0.32873 0.33653 Eigenvalues --- 0.36363 0.53075 0.56132 0.65051 RFO step: Lambda=-2.39132359D-03 EMin= 2.46596800D-03 Quartic linear search produced a step of 0.30554. Iteration 1 RMS(Cart)= 0.04522197 RMS(Int)= 0.02418154 Iteration 2 RMS(Cart)= 0.02387416 RMS(Int)= 0.00134189 Iteration 3 RMS(Cart)= 0.00128318 RMS(Int)= 0.00003381 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00003376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81731 0.00463 -0.00196 0.00961 0.00766 2.82497 R2 2.06744 0.00316 0.00010 0.00902 0.00912 2.07656 R3 2.06141 0.00367 -0.00071 0.00813 0.00743 2.06884 R4 2.06084 0.00167 0.00000 0.00543 0.00543 2.06627 R5 2.50477 0.00871 -0.00116 0.01073 0.00957 2.51434 R6 2.70965 -0.02148 0.00780 -0.02497 -0.01717 2.69248 R7 2.03933 0.00354 -0.00070 0.00821 0.00750 2.04684 R8 2.04849 0.00088 0.00020 0.00303 0.00323 2.05172 R9 1.83484 0.00125 0.00030 0.00219 0.00249 1.83733 A1 1.92850 0.00020 0.00037 0.00545 0.00575 1.93425 A2 1.90197 0.00259 -0.00218 0.01138 0.00914 1.91111 A3 1.95181 0.00062 0.00053 -0.00127 -0.00074 1.95107 A4 1.85545 0.00044 0.00011 0.01201 0.01200 1.86744 A5 1.90168 -0.00156 -0.00071 -0.01495 -0.01566 1.88602 A6 1.92205 -0.00234 0.00189 -0.01204 -0.01015 1.91190 A7 2.27504 -0.01077 0.00884 -0.02462 -0.01579 2.25925 A8 1.96161 0.00662 -0.00167 0.02198 0.02031 1.98192 A9 2.04524 0.00413 -0.00712 0.00287 -0.00426 2.04099 A10 2.11057 -0.00042 -0.00076 -0.00329 -0.00408 2.10649 A11 2.09413 0.00197 -0.00136 0.00819 0.00680 2.10093 A12 2.07849 -0.00155 0.00213 -0.00489 -0.00279 2.07570 A13 1.86274 0.00284 -0.00445 0.01126 0.00681 1.86956 D1 2.08016 -0.00095 -0.00398 0.01123 0.00720 2.08735 D2 -1.11851 -0.00101 -0.00312 0.01651 0.01335 -1.10516 D3 -2.17045 0.00123 -0.00492 0.03557 0.03069 -2.13976 D4 0.91407 0.00117 -0.00406 0.04084 0.03684 0.95090 D5 -0.04142 0.00047 -0.00369 0.02737 0.02366 -0.01776 D6 3.04309 0.00041 -0.00283 0.03264 0.02982 3.07291 D7 -3.11371 -0.00070 0.00466 -0.00578 -0.00115 -3.11486 D8 0.02673 0.00019 0.00509 0.00698 0.01204 0.03876 D9 0.08721 -0.00068 0.00358 -0.01171 -0.00811 0.07910 D10 -3.05554 0.00021 0.00401 0.00104 0.00507 -3.05046 D11 0.83090 -0.00225 -0.10050 -0.19680 -0.29732 0.53358 D12 -2.35958 -0.00285 -0.09919 -0.19338 -0.29254 -2.65212 Item Value Threshold Converged? Maximum Force 0.021482 0.000450 NO RMS Force 0.004929 0.000300 NO Maximum Displacement 0.218688 0.001800 NO RMS Displacement 0.066414 0.001200 NO Predicted change in Energy=-1.546732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036953 -0.063110 0.053116 2 6 0 0.137955 -0.068364 1.537747 3 6 0 1.254099 0.010178 2.257724 4 1 0 1.218314 -0.031463 3.339471 5 1 0 2.215967 0.128491 1.768229 6 8 0 -1.092016 -0.107573 2.255860 7 1 0 -1.729093 -0.594396 1.705901 8 1 0 -0.514873 -0.992234 -0.287221 9 1 0 -0.698313 0.760733 -0.233998 10 1 0 0.919183 0.036821 -0.467837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494908 0.000000 3 C 2.555872 1.330531 0.000000 4 H 3.518071 2.101130 1.083140 0.000000 5 H 2.837952 2.100002 1.085723 1.868074 0.000000 6 O 2.442789 1.424800 2.349069 2.552965 3.352054 7 H 2.424314 1.947012 3.093453 3.416526 4.011228 8 H 1.098866 2.147144 3.257427 4.132785 3.596997 9 H 1.094783 2.127399 3.253294 4.131672 3.591890 10 H 1.093423 2.154936 2.746190 3.819652 2.586512 6 7 8 9 10 6 O 0.000000 7 H 0.972275 0.000000 8 H 2.753721 2.367517 0.000000 9 H 2.666150 2.581103 1.763342 0.000000 10 H 3.388849 3.483811 1.774287 1.787462 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.309580 0.538134 -0.008998 2 6 0 -0.110971 0.072780 0.006128 3 6 0 -1.234107 0.786054 0.017015 4 1 0 -2.199646 0.296488 0.052370 5 1 0 -1.196164 1.870456 -0.020756 6 8 0 -0.246703 -1.344110 -0.057552 7 1 0 0.534521 -1.726257 0.377157 8 1 0 1.847923 0.178564 0.878922 9 1 0 1.820922 0.122648 -0.883326 10 1 0 1.379056 1.629168 -0.028825 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9623123 8.8514856 4.8450968 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2535290782 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.309580 0.538134 -0.008998 2 C 2 1.9255 1.100 -0.110971 0.072780 0.006128 3 C 3 1.9255 1.100 -1.234107 0.786054 0.017015 4 H 4 1.4430 1.100 -2.199646 0.296488 0.052370 5 H 5 1.4430 1.100 -1.196164 1.870456 -0.020756 6 O 6 1.7500 1.100 -0.246703 -1.344110 -0.057552 7 H 7 1.4430 1.100 0.534521 -1.726257 0.377157 8 H 8 1.4430 1.100 1.847923 0.178564 0.878922 9 H 9 1.4430 1.100 1.820922 0.122648 -0.883326 10 H 10 1.4430 1.100 1.379056 1.629168 -0.028825 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.67D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000678 -0.002246 -0.001076 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2528172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 663 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 722 217. Error on total polarization charges = 0.00585 SCF Done: E(RB3LYP) = -193.128538767 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003258918 -0.000520254 -0.000356282 2 6 -0.028151576 -0.001101510 0.016779882 3 6 0.006637156 0.000905590 -0.005105252 4 1 0.000521487 0.000830991 0.001003127 5 1 -0.000224441 -0.000530346 0.001267601 6 8 0.018810130 -0.003097273 -0.012607686 7 1 -0.001242992 0.002011092 0.000749561 8 1 0.000464258 -0.000206637 0.000179806 9 1 0.000346461 0.001314223 -0.001897074 10 1 -0.000419401 0.000394123 -0.000013683 ------------------------------------------------------------------- Cartesian Forces: Max 0.028151576 RMS 0.007518282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021108091 RMS 0.004302400 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.14D-03 DEPred=-1.55D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 2.3549D+00 1.2738D+00 Trust test= 1.38D+00 RLast= 4.25D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00618 0.01800 0.02851 0.03031 Eigenvalues --- 0.06892 0.07094 0.12636 0.15999 0.16000 Eigenvalues --- 0.16092 0.16210 0.16682 0.18433 0.25453 Eigenvalues --- 0.31624 0.32267 0.32373 0.32887 0.33421 Eigenvalues --- 0.36579 0.44384 0.53412 0.58801 RFO step: Lambda=-2.81599742D-03 EMin= 3.26212851D-03 Quartic linear search produced a step of 1.21402. Iteration 1 RMS(Cart)= 0.06215589 RMS(Int)= 0.02157224 Iteration 2 RMS(Cart)= 0.02059310 RMS(Int)= 0.00110000 Iteration 3 RMS(Cart)= 0.00102387 RMS(Int)= 0.00033158 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00033158 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82497 0.00165 0.00930 0.00820 0.01749 2.84246 R2 2.07656 -0.00008 0.01107 -0.00037 0.01070 2.08725 R3 2.06884 0.00128 0.00901 0.00554 0.01456 2.08339 R4 2.06627 -0.00033 0.00659 0.00033 0.00693 2.07320 R5 2.51434 0.00436 0.01162 0.01042 0.02204 2.53637 R6 2.69248 -0.02111 -0.02085 -0.07773 -0.09858 2.59390 R7 2.04684 0.00095 0.00911 0.00490 0.01401 2.06085 R8 2.05172 -0.00082 0.00392 -0.00293 0.00099 2.05271 R9 1.83733 -0.00063 0.00303 -0.00237 0.00066 1.83799 A1 1.93425 -0.00050 0.00698 -0.00159 0.00497 1.93921 A2 1.91111 0.00232 0.01109 0.02061 0.03136 1.94246 A3 1.95107 -0.00035 -0.00089 -0.00721 -0.00808 1.94299 A4 1.86744 -0.00002 0.01456 0.00654 0.02037 1.88781 A5 1.88602 -0.00003 -0.01901 -0.00119 -0.02027 1.86575 A6 1.91190 -0.00146 -0.01232 -0.01714 -0.02936 1.88254 A7 2.25925 -0.00932 -0.01917 -0.07246 -0.09173 2.16752 A8 1.98192 0.00386 0.02465 0.02997 0.05454 2.03646 A9 2.04099 0.00546 -0.00517 0.04321 0.03797 2.07896 A10 2.10649 0.00018 -0.00495 0.00306 -0.00196 2.10453 A11 2.10093 0.00095 0.00826 0.00958 0.01776 2.11869 A12 2.07570 -0.00114 -0.00338 -0.01266 -0.01612 2.05959 A13 1.86956 0.00305 0.00827 0.03313 0.04140 1.91095 D1 2.08735 -0.00055 0.00874 0.00023 0.00886 2.09621 D2 -1.10516 -0.00037 0.01621 0.01986 0.03564 -1.06952 D3 -2.13976 0.00055 0.03725 0.02001 0.05774 -2.08202 D4 0.95090 0.00073 0.04472 0.03963 0.08453 1.03543 D5 -0.01776 0.00007 0.02873 0.00774 0.03656 0.01880 D6 3.07291 0.00025 0.03620 0.02736 0.06335 3.13626 D7 -3.11486 -0.00065 -0.00139 -0.02628 -0.02792 3.14041 D8 0.03876 -0.00035 0.01461 -0.02407 -0.00970 0.02906 D9 0.07910 -0.00078 -0.00985 -0.04600 -0.05560 0.02351 D10 -3.05046 -0.00047 0.00616 -0.04378 -0.03738 -3.08784 D11 0.53358 -0.00138 -0.36096 0.06582 -0.29616 0.23742 D12 -2.65212 -0.00169 -0.35515 0.07922 -0.27491 -2.92703 Item Value Threshold Converged? Maximum Force 0.021108 0.000450 NO RMS Force 0.004302 0.000300 NO Maximum Displacement 0.216339 0.001800 NO RMS Displacement 0.074637 0.001200 NO Predicted change in Energy=-2.656687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036896 -0.070322 0.074933 2 6 0 0.087275 -0.099382 1.573683 3 6 0 1.248928 0.012967 2.236569 4 1 0 1.270673 -0.014806 3.326552 5 1 0 2.188064 0.161445 1.711294 6 8 0 -1.079318 -0.222055 2.286519 7 1 0 -1.798986 -0.486537 1.688085 8 1 0 -0.481346 -1.007133 -0.305630 9 1 0 -0.668264 0.769797 -0.258305 10 1 0 0.944139 0.035109 -0.404711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504166 0.000000 3 C 2.516536 1.342192 0.000000 4 H 3.505117 2.116633 1.090553 0.000000 5 H 2.771613 2.121387 1.086248 1.865939 0.000000 6 O 2.449649 1.372634 2.340611 2.578193 3.339721 7 H 2.424965 1.928978 3.136896 3.511397 4.039428 8 H 1.104526 2.163136 3.239942 4.152954 3.543911 9 H 1.102485 2.163906 3.236173 4.150455 3.522502 10 H 1.097089 2.160173 2.658900 3.745857 2.457802 6 7 8 9 10 6 O 0.000000 7 H 0.972623 0.000000 8 H 2.773654 2.445832 0.000000 9 H 2.762040 2.577856 1.787361 0.000000 10 H 3.376867 3.489505 1.768641 1.777933 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.321838 0.480749 -0.005616 2 6 0 -0.112414 0.027585 0.003279 3 6 0 -1.166053 0.859009 0.010865 4 1 0 -2.183180 0.465648 0.015997 5 1 0 -1.036265 1.937142 -0.015949 6 8 0 -0.330912 -1.327228 -0.026131 7 1 0 0.500126 -1.794214 0.166990 8 1 0 1.862614 0.106972 0.881982 9 1 0 1.849207 0.122974 -0.905257 10 1 0 1.394561 1.575247 0.014118 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9382695 9.0140100 4.8772499 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7308149177 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.321838 0.480749 -0.005616 2 C 2 1.9255 1.100 -0.112414 0.027585 0.003279 3 C 3 1.9255 1.100 -1.166053 0.859009 0.010865 4 H 4 1.4430 1.100 -2.183180 0.465648 0.015997 5 H 5 1.4430 1.100 -1.036265 1.937142 -0.015949 6 O 6 1.7500 1.100 -0.330912 -1.327228 -0.026131 7 H 7 1.4430 1.100 0.500126 -1.794214 0.166990 8 H 8 1.4430 1.100 1.862614 0.106972 0.881982 9 H 9 1.4430 1.100 1.849207 0.122974 -0.905257 10 H 10 1.4430 1.100 1.394561 1.575247 0.014118 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.97D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999657 -0.002414 -0.000251 0.026079 Ang= -3.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2495232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 845 346. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 622 233. Error on total polarization charges = 0.00594 SCF Done: E(RB3LYP) = -193.130757626 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189020 -0.001575154 -0.003926070 2 6 0.008461229 0.001248034 -0.000708536 3 6 -0.002468983 0.000657428 0.002537263 4 1 0.000310496 -0.000023954 -0.003090470 5 1 -0.002418348 -0.000671547 0.000157302 6 8 -0.003544504 -0.001918858 -0.001454561 7 1 0.001632603 0.001445760 0.000901421 8 1 -0.000607887 0.003907783 0.001656819 9 1 0.000404297 -0.003366283 0.001349284 10 1 -0.001957923 0.000296790 0.002577548 ------------------------------------------------------------------- Cartesian Forces: Max 0.008461229 RMS 0.002494773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154842 RMS 0.001814897 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.22D-03 DEPred=-2.66D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.3549D+00 1.3904D+00 Trust test= 8.35D-01 RLast= 4.63D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00631 0.01811 0.02875 0.03031 Eigenvalues --- 0.07072 0.07317 0.14952 0.16000 0.16059 Eigenvalues --- 0.16115 0.16200 0.16540 0.18803 0.25430 Eigenvalues --- 0.31671 0.32284 0.32436 0.32962 0.33503 Eigenvalues --- 0.37946 0.42416 0.53339 0.59052 RFO step: Lambda=-7.67872064D-04 EMin= 3.03746398D-03 Quartic linear search produced a step of -0.10233. Iteration 1 RMS(Cart)= 0.04896440 RMS(Int)= 0.00940723 Iteration 2 RMS(Cart)= 0.00894999 RMS(Int)= 0.00020712 Iteration 3 RMS(Cart)= 0.00019049 RMS(Int)= 0.00004222 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84246 -0.00150 -0.00179 -0.00645 -0.00824 2.83422 R2 2.08725 -0.00363 -0.00109 -0.00975 -0.01085 2.07641 R3 2.08339 -0.00321 -0.00149 -0.00774 -0.00923 2.07417 R4 2.07320 -0.00285 -0.00071 -0.00758 -0.00829 2.06491 R5 2.53637 -0.00415 -0.00225 -0.00505 -0.00731 2.52907 R6 2.59390 0.00138 0.01009 -0.00168 0.00841 2.60231 R7 2.06085 -0.00309 -0.00143 -0.00783 -0.00927 2.05158 R8 2.05271 -0.00225 -0.00010 -0.00610 -0.00620 2.04651 R9 1.83799 -0.00217 -0.00007 -0.00402 -0.00409 1.83391 A1 1.93921 -0.00011 -0.00051 -0.00293 -0.00344 1.93578 A2 1.94246 -0.00049 -0.00321 -0.00226 -0.00548 1.93698 A3 1.94299 -0.00136 0.00083 -0.00482 -0.00399 1.93900 A4 1.88781 -0.00108 -0.00208 -0.00989 -0.01199 1.87582 A5 1.86575 0.00184 0.00207 0.01319 0.01527 1.88102 A6 1.88254 0.00132 0.00300 0.00740 0.01039 1.89293 A7 2.16752 0.00272 0.00939 0.00962 0.01901 2.18653 A8 2.03646 -0.00362 -0.00558 -0.00857 -0.01415 2.02231 A9 2.07896 0.00090 -0.00389 -0.00082 -0.00471 2.07425 A10 2.10453 0.00123 0.00020 0.00574 0.00593 2.11045 A11 2.11869 -0.00169 -0.00182 -0.00933 -0.01117 2.10752 A12 2.05959 0.00047 0.00165 0.00386 0.00549 2.06508 A13 1.91095 -0.00063 -0.00424 -0.00333 -0.00756 1.90339 D1 2.09621 0.00101 -0.00091 0.00371 0.00278 2.09899 D2 -1.06952 0.00108 -0.00365 0.01483 0.01119 -1.05833 D3 -2.08202 -0.00076 -0.00591 -0.01238 -0.01831 -2.10033 D4 1.03543 -0.00070 -0.00865 -0.00126 -0.00990 1.02554 D5 0.01880 -0.00034 -0.00374 -0.00779 -0.01155 0.00726 D6 3.13626 -0.00027 -0.00648 0.00332 -0.00314 3.13312 D7 3.14041 0.00012 0.00286 0.00505 0.00795 -3.13482 D8 0.02906 -0.00030 0.00099 -0.00593 -0.00490 0.02417 D9 0.02351 0.00011 0.00569 -0.00622 -0.00058 0.02293 D10 -3.08784 -0.00031 0.00382 -0.01721 -0.01343 -3.10127 D11 0.23742 -0.00083 0.03031 -0.26395 -0.23349 0.00393 D12 -2.92703 -0.00074 0.02813 -0.25327 -0.22530 3.13086 Item Value Threshold Converged? Maximum Force 0.004155 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.235241 0.001800 NO RMS Displacement 0.054613 0.001200 NO Predicted change in Energy=-4.281367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036330 -0.084781 0.077238 2 6 0 0.103470 -0.120196 1.570092 3 6 0 1.252851 0.015018 2.242220 4 1 0 1.273273 -0.028372 3.326809 5 1 0 2.184411 0.186641 1.717281 6 8 0 -1.064886 -0.289120 2.279150 7 1 0 -1.805677 -0.362053 1.656491 8 1 0 -0.460883 -1.025671 -0.299343 9 1 0 -0.705231 0.727239 -0.235695 10 1 0 0.933271 0.060377 -0.405254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499804 0.000000 3 C 2.521724 1.338325 0.000000 4 H 3.503991 2.112563 1.085649 0.000000 5 H 2.774005 2.108584 1.082968 1.861983 0.000000 6 O 2.438873 1.377082 2.337898 2.575377 3.331663 7 H 2.387783 1.926345 3.136854 3.518699 4.028097 8 H 1.098787 2.152479 3.237199 4.141362 3.540347 9 H 1.097603 2.152443 3.237499 4.144498 3.529361 10 H 1.092702 2.150156 2.667078 3.748569 2.467073 6 7 8 9 10 6 O 0.000000 7 H 0.970461 0.000000 8 H 2.748810 2.464579 0.000000 9 H 2.736199 2.444976 1.771003 0.000000 10 H 3.364641 3.454140 1.770419 1.777117 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.297113 0.536544 -0.000416 2 6 0 -0.115264 0.032003 0.005826 3 6 0 -1.210725 0.800805 0.001154 4 1 0 -2.202353 0.359016 0.012560 5 1 0 -1.129534 1.880267 -0.030308 6 8 0 -0.264315 -1.336966 -0.002218 7 1 0 0.613278 -1.751213 -0.007306 8 1 0 1.841794 0.188630 0.888185 9 1 0 1.840052 0.174019 -0.882757 10 1 0 1.324537 1.628900 -0.002013 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9997463 9.0376859 4.8926169 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9669560789 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.297113 0.536544 -0.000416 2 C 2 1.9255 1.100 -0.115264 0.032003 0.005826 3 C 3 1.9255 1.100 -1.210725 0.800805 0.001154 4 H 4 1.4430 1.100 -2.202353 0.359016 0.012560 5 H 5 1.4430 1.100 -1.129534 1.880267 -0.030308 6 O 6 1.7500 1.100 -0.264315 -1.336966 -0.002218 7 H 7 1.4430 1.100 0.613278 -1.751213 -0.007306 8 H 8 1.4430 1.100 1.841794 0.188630 0.888185 9 H 9 1.4430 1.100 1.840052 0.174019 -0.882757 10 H 10 1.4430 1.100 1.324537 1.628900 -0.002013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999721 0.000910 0.000236 -0.023617 Ang= 2.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2478843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 607 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 886. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 753 562. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -193.131113648 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181455 -0.000960223 -0.001557875 2 6 0.000019722 0.001954347 0.002607799 3 6 -0.000119401 0.000066358 -0.000185310 4 1 0.000164972 0.000546771 -0.000040696 5 1 0.000298183 -0.001188361 -0.000296626 6 8 -0.000609011 -0.001097241 -0.001626288 7 1 0.000100489 -0.000370162 0.000644312 8 1 -0.000600233 0.000407777 0.000451554 9 1 -0.000262831 0.000094695 -0.000142628 10 1 -0.000173345 0.000546039 0.000145758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607799 RMS 0.000881201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482797 RMS 0.000573290 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.56D-04 DEPred=-4.28D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.3549D+00 9.8696D-01 Trust test= 8.32D-01 RLast= 3.29D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00631 0.01885 0.02926 0.03133 Eigenvalues --- 0.06839 0.07146 0.15272 0.15877 0.16038 Eigenvalues --- 0.16123 0.16342 0.16520 0.18974 0.24756 Eigenvalues --- 0.31773 0.32286 0.32493 0.32850 0.33420 Eigenvalues --- 0.36782 0.42578 0.53102 0.58479 RFO step: Lambda=-1.71939675D-04 EMin= 3.75380277D-03 Quartic linear search produced a step of -0.10944. Iteration 1 RMS(Cart)= 0.01372481 RMS(Int)= 0.00017747 Iteration 2 RMS(Cart)= 0.00019017 RMS(Int)= 0.00004004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83422 0.00109 0.00090 0.00255 0.00345 2.83767 R2 2.07641 -0.00027 0.00119 -0.00326 -0.00208 2.07433 R3 2.07417 0.00027 0.00101 -0.00151 -0.00050 2.07367 R4 2.06491 -0.00015 0.00091 -0.00274 -0.00183 2.06307 R5 2.52907 -0.00003 0.00080 -0.00146 -0.00066 2.52841 R6 2.60231 0.00011 -0.00092 0.00233 0.00141 2.60372 R7 2.05158 -0.00006 0.00101 -0.00230 -0.00128 2.05029 R8 2.04651 0.00021 0.00068 -0.00108 -0.00041 2.04611 R9 1.83391 -0.00046 0.00045 -0.00153 -0.00108 1.83282 A1 1.93578 -0.00040 0.00038 -0.00236 -0.00199 1.93379 A2 1.93698 -0.00002 0.00060 -0.00283 -0.00223 1.93475 A3 1.93900 0.00012 0.00044 0.00116 0.00159 1.94059 A4 1.87582 -0.00019 0.00131 -0.00731 -0.00600 1.86982 A5 1.88102 0.00065 -0.00167 0.01032 0.00865 1.88967 A6 1.89293 -0.00015 -0.00114 0.00117 0.00004 1.89297 A7 2.18653 -0.00077 -0.00208 0.00124 -0.00095 2.18558 A8 2.02231 -0.00070 0.00155 -0.00640 -0.00495 2.01735 A9 2.07425 0.00148 0.00052 0.00554 0.00594 2.08019 A10 2.11045 0.00043 -0.00065 0.00434 0.00366 2.11411 A11 2.10752 -0.00035 0.00122 -0.00450 -0.00332 2.10420 A12 2.06508 -0.00007 -0.00060 0.00043 -0.00021 2.06487 A13 1.90339 0.00086 0.00083 0.00249 0.00331 1.90670 D1 2.09899 0.00008 -0.00030 -0.00363 -0.00390 2.09509 D2 -1.05833 0.00071 -0.00122 0.02506 0.02380 -1.03453 D3 -2.10033 -0.00043 0.00200 -0.01619 -0.01415 -2.11448 D4 1.02554 0.00020 0.00108 0.01250 0.01355 1.03908 D5 0.00726 -0.00055 0.00126 -0.01584 -0.01454 -0.00728 D6 3.13312 0.00008 0.00034 0.01285 0.01316 -3.13690 D7 -3.13482 -0.00014 -0.00087 0.00113 0.00030 -3.13452 D8 0.02417 -0.00077 0.00054 -0.01738 -0.01680 0.00736 D9 0.02293 -0.00077 0.00006 -0.02824 -0.02822 -0.00529 D10 -3.10127 -0.00140 0.00147 -0.04675 -0.04533 3.13659 D11 0.00393 0.00003 0.02555 -0.01956 0.00597 0.00990 D12 3.13086 0.00059 0.02466 0.00715 0.03183 -3.12050 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.048745 0.001800 NO RMS Displacement 0.013711 0.001200 NO Predicted change in Energy=-9.209605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034913 -0.080150 0.077756 2 6 0 0.102791 -0.106344 1.572828 3 6 0 1.253228 0.019991 2.244184 4 1 0 1.276776 -0.015306 3.328323 5 1 0 2.187085 0.160846 1.714632 6 8 0 -1.068252 -0.290406 2.275107 7 1 0 -1.804441 -0.382948 1.650493 8 1 0 -0.466345 -1.019946 -0.290442 9 1 0 -0.705126 0.729071 -0.238676 10 1 0 0.933466 0.064273 -0.405214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501628 0.000000 3 C 2.522448 1.337978 0.000000 4 H 3.505840 2.113834 1.084969 0.000000 5 H 2.770328 2.106130 1.082753 1.861098 0.000000 6 O 2.437282 1.377830 2.342343 2.585363 3.333913 7 H 2.386717 1.928749 3.140727 3.527630 4.028909 8 H 1.097689 2.151827 3.234614 4.140439 3.529205 9 H 1.097340 2.152253 3.240761 4.147953 3.535983 10 H 1.091731 2.152158 2.668992 3.750132 2.464678 6 7 8 9 10 6 O 0.000000 7 H 0.969887 0.000000 8 H 2.734330 2.442027 0.000000 9 H 2.736841 2.452354 1.766001 0.000000 10 H 3.364044 3.452836 1.774310 1.776141 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.287063 0.558622 0.000047 2 6 0 -0.118529 0.030248 -0.004610 3 6 0 -1.225496 0.781764 0.001070 4 1 0 -2.211210 0.328423 0.003710 5 1 0 -1.157310 1.862367 0.002875 6 8 0 -0.238255 -1.342364 -0.000762 7 1 0 0.646088 -1.740375 0.013567 8 1 0 1.832388 0.207823 0.885756 9 1 0 1.839632 0.206577 -0.880229 10 1 0 1.298226 1.650295 0.001379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9747562 9.0482013 4.8887553 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9402639472 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.287063 0.558622 0.000047 2 C 2 1.9255 1.100 -0.118529 0.030248 -0.004610 3 C 3 1.9255 1.100 -1.225496 0.781764 0.001070 4 H 4 1.4430 1.100 -2.211210 0.328423 0.003710 5 H 5 1.4430 1.100 -1.157310 1.862367 0.002875 6 O 6 1.7500 1.100 -0.238255 -1.342364 -0.000762 7 H 7 1.4430 1.100 0.646088 -1.740375 0.013567 8 H 8 1.4430 1.100 1.832388 0.207823 0.885756 9 H 9 1.4430 1.100 1.839632 0.206577 -0.880229 10 H 10 1.4430 1.100 1.298226 1.650295 0.001379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.89D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999964 -0.000380 0.000220 -0.008456 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2489763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 889. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 907 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 889. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-14 for 696 687. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -193.131179034 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363341 0.000070196 0.000022827 2 6 -0.001078419 -0.001541792 0.000795402 3 6 -0.000366633 0.000308582 -0.000297879 4 1 0.000090411 -0.000018740 0.000381089 5 1 0.000287774 0.000215799 -0.000212836 6 8 0.000736961 0.000473037 -0.000387160 7 1 -0.000026288 0.000149181 0.000105241 8 1 -0.000087119 -0.000445131 0.000011784 9 1 -0.000161084 0.000574083 -0.000151706 10 1 0.000241058 0.000214784 -0.000266763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541792 RMS 0.000471439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831928 RMS 0.000297140 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.54D-05 DEPred=-9.21D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 2.3549D+00 2.2799D-01 Trust test= 7.10D-01 RLast= 7.60D-02 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.00631 0.02111 0.02917 0.03694 Eigenvalues --- 0.06696 0.07198 0.15356 0.15659 0.16045 Eigenvalues --- 0.16127 0.16374 0.16417 0.19407 0.24746 Eigenvalues --- 0.31631 0.32256 0.32484 0.32977 0.33466 Eigenvalues --- 0.38472 0.42581 0.53005 0.58284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.64564621D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74110 0.25890 Iteration 1 RMS(Cart)= 0.00531844 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83767 0.00036 -0.00089 0.00210 0.00121 2.83887 R2 2.07433 0.00041 0.00054 0.00031 0.00085 2.07518 R3 2.07367 0.00056 0.00013 0.00126 0.00139 2.07506 R4 2.06307 0.00036 0.00047 0.00037 0.00084 2.06392 R5 2.52841 -0.00001 0.00017 -0.00003 0.00014 2.52855 R6 2.60372 -0.00083 -0.00037 -0.00289 -0.00325 2.60047 R7 2.05029 0.00039 0.00033 0.00057 0.00090 2.05120 R8 2.04611 0.00038 0.00011 0.00071 0.00081 2.04692 R9 1.83282 -0.00006 0.00028 -0.00057 -0.00029 1.83253 A1 1.93379 -0.00021 0.00051 -0.00122 -0.00071 1.93308 A2 1.93475 -0.00004 0.00058 -0.00078 -0.00020 1.93456 A3 1.94059 0.00018 -0.00041 0.00089 0.00047 1.94107 A4 1.86982 0.00021 0.00155 -0.00033 0.00123 1.87105 A5 1.88967 0.00005 -0.00224 0.00327 0.00103 1.89070 A6 1.89297 -0.00019 -0.00001 -0.00180 -0.00181 1.89116 A7 2.18558 -0.00055 0.00025 -0.00365 -0.00340 2.18218 A8 2.01735 0.00052 0.00128 0.00101 0.00231 2.01966 A9 2.08019 0.00004 -0.00154 0.00268 0.00115 2.08134 A10 2.11411 0.00012 -0.00095 0.00188 0.00094 2.11505 A11 2.10420 -0.00009 0.00086 -0.00152 -0.00065 2.10355 A12 2.06487 -0.00003 0.00005 -0.00035 -0.00029 2.06458 A13 1.90670 0.00014 -0.00086 0.00274 0.00189 1.90859 D1 2.09509 0.00015 0.00101 0.00499 0.00599 2.10108 D2 -1.03453 -0.00021 -0.00616 0.00090 -0.00525 -1.03978 D3 -2.11448 0.00026 0.00366 0.00329 0.00694 -2.10754 D4 1.03908 -0.00010 -0.00351 -0.00080 -0.00430 1.03479 D5 -0.00728 0.00011 0.00376 0.00109 0.00484 -0.00244 D6 -3.13690 -0.00025 -0.00341 -0.00300 -0.00640 3.13988 D7 -3.13452 -0.00017 -0.00008 -0.00689 -0.00697 -3.14149 D8 0.00736 -0.00004 0.00435 -0.01083 -0.00649 0.00088 D9 -0.00529 0.00020 0.00731 -0.00268 0.00464 -0.00065 D10 3.13659 0.00034 0.01173 -0.00662 0.00512 -3.14147 D11 0.00990 0.00003 -0.00155 -0.01054 -0.01207 -0.00217 D12 -3.12050 -0.00030 -0.00824 -0.01432 -0.02258 3.14011 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.019039 0.001800 NO RMS Displacement 0.005316 0.001200 NO Predicted change in Energy=-1.324168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033864 -0.082093 0.077788 2 6 0 0.101600 -0.113500 1.573604 3 6 0 1.252213 0.019336 2.243546 4 1 0 1.278023 -0.013293 3.328196 5 1 0 2.184883 0.163520 1.711924 6 8 0 -1.068029 -0.295361 2.275437 7 1 0 -1.807581 -0.372873 1.652992 8 1 0 -0.463279 -1.021953 -0.293932 9 1 0 -0.704722 0.728307 -0.236813 10 1 0 0.935025 0.066991 -0.403753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502266 0.000000 3 C 2.520871 1.338050 0.000000 4 H 3.505843 2.114853 1.085447 0.000000 5 H 2.766507 2.106167 1.083182 1.861718 0.000000 6 O 2.438165 1.376109 2.341704 2.586856 3.333100 7 H 2.389957 1.928354 3.140848 3.529385 4.028767 8 H 1.098139 2.152223 3.235119 4.143590 3.527261 9 H 1.098077 2.153231 3.237965 4.146147 3.530775 10 H 1.092178 2.153396 2.666659 3.748538 2.459177 6 7 8 9 10 6 O 0.000000 7 H 0.969734 0.000000 8 H 2.737757 2.453358 0.000000 9 H 2.737022 2.449542 1.767757 0.000000 10 H 3.364756 3.456236 1.775701 1.775945 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.289566 0.552910 -0.000027 2 6 0 -0.118398 0.029036 -0.000222 3 6 0 -1.220311 0.788091 0.000026 4 1 0 -2.209938 0.342183 -0.000045 5 1 0 -1.144065 1.868587 -0.000423 6 8 0 -0.245722 -1.341170 0.000214 7 1 0 0.635550 -1.745820 -0.001399 8 1 0 1.835434 0.201567 0.885690 9 1 0 1.838727 0.197645 -0.882060 10 1 0 1.304924 1.644977 -0.002137 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9724772 9.0530259 4.8898682 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9505435184 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.289566 0.552910 -0.000027 2 C 2 1.9255 1.100 -0.118398 0.029036 -0.000222 3 C 3 1.9255 1.100 -1.220311 0.788091 0.000026 4 H 4 1.4430 1.100 -2.209938 0.342183 -0.000045 5 H 5 1.4430 1.100 -1.144065 1.868587 -0.000423 6 O 6 1.7500 1.100 -0.245722 -1.341170 0.000214 7 H 7 1.4430 1.100 0.635550 -1.745820 -0.001399 8 H 8 1.4430 1.100 1.835434 0.201567 0.885690 9 H 9 1.4430 1.100 1.838727 0.197645 -0.882060 10 H 10 1.4430 1.100 1.304924 1.644977 -0.002137 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.91D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000076 -0.000096 0.002626 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2484300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 605 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 619 295. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -193.131193335 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023123 -0.000141655 -0.000020662 2 6 -0.000075257 0.000047215 -0.000037708 3 6 -0.000026757 0.000044755 0.000027344 4 1 0.000047015 -0.000014275 0.000065633 5 1 0.000057449 -0.000003241 -0.000034267 6 8 0.000025877 -0.000002631 0.000161666 7 1 -0.000036495 -0.000009922 -0.000088855 8 1 -0.000009036 -0.000088265 -0.000058908 9 1 -0.000016816 0.000144525 0.000025455 10 1 0.000010898 0.000023492 -0.000039698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161666 RMS 0.000062333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108201 RMS 0.000054096 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.43D-05 DEPred=-1.32D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 2.3549D+00 9.6523D-02 Trust test= 1.08D+00 RLast= 3.22D-02 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00630 0.02107 0.02931 0.03703 Eigenvalues --- 0.06693 0.07098 0.15342 0.15530 0.16041 Eigenvalues --- 0.16100 0.16416 0.17021 0.19143 0.24791 Eigenvalues --- 0.31543 0.32238 0.32396 0.32909 0.33451 Eigenvalues --- 0.37579 0.42628 0.53160 0.58635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-5.54390731D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94540 0.04607 0.00853 Iteration 1 RMS(Cart)= 0.00092964 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 0.00009 -0.00010 0.00039 0.00029 2.83917 R2 2.07518 0.00010 -0.00003 0.00030 0.00027 2.07545 R3 2.07506 0.00011 -0.00007 0.00038 0.00031 2.07537 R4 2.06392 0.00003 -0.00003 0.00010 0.00007 2.06399 R5 2.52855 0.00010 -0.00000 0.00015 0.00015 2.52870 R6 2.60047 0.00005 0.00017 -0.00016 0.00001 2.60048 R7 2.05120 0.00007 -0.00004 0.00022 0.00019 2.05138 R8 2.04692 0.00006 -0.00004 0.00019 0.00015 2.04707 R9 1.83253 0.00009 0.00003 0.00014 0.00016 1.83269 A1 1.93308 0.00007 0.00006 0.00056 0.00062 1.93370 A2 1.93456 -0.00011 0.00003 -0.00075 -0.00072 1.93384 A3 1.94107 0.00003 -0.00004 0.00007 0.00003 1.94110 A4 1.87105 0.00006 -0.00002 0.00057 0.00056 1.87161 A5 1.89070 -0.00003 -0.00013 0.00010 -0.00003 1.89067 A6 1.89116 -0.00002 0.00010 -0.00055 -0.00045 1.89072 A7 2.18218 -0.00002 0.00019 -0.00034 -0.00014 2.18204 A8 2.01966 0.00003 -0.00008 0.00019 0.00011 2.01977 A9 2.08134 -0.00001 -0.00011 0.00015 0.00003 2.08138 A10 2.11505 0.00005 -0.00008 0.00042 0.00033 2.11538 A11 2.10355 -0.00002 0.00006 -0.00021 -0.00014 2.10341 A12 2.06458 -0.00003 0.00002 -0.00021 -0.00019 2.06439 A13 1.90859 -0.00009 -0.00013 -0.00034 -0.00047 1.90812 D1 2.10108 0.00000 -0.00029 0.00163 0.00133 2.10241 D2 -1.03978 0.00000 0.00008 0.00081 0.00090 -1.03888 D3 -2.10754 0.00005 -0.00026 0.00222 0.00196 -2.10557 D4 1.03479 0.00005 0.00012 0.00141 0.00153 1.03632 D5 -0.00244 -0.00003 -0.00014 0.00108 0.00094 -0.00150 D6 3.13988 -0.00002 0.00024 0.00027 0.00050 3.14039 D7 -3.14149 0.00002 0.00038 0.00003 0.00041 -3.14108 D8 0.00088 -0.00001 0.00050 -0.00090 -0.00040 0.00047 D9 -0.00065 0.00002 -0.00001 0.00087 0.00086 0.00020 D10 -3.14147 -0.00001 0.00011 -0.00006 0.00005 -3.14142 D11 -0.00217 0.00001 0.00061 0.00145 0.00206 -0.00011 D12 3.14011 0.00001 0.00096 0.00069 0.00165 -3.14143 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-2.771614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033927 -0.082324 0.077749 2 6 0 0.101413 -0.113484 1.573738 3 6 0 1.252088 0.019773 2.243649 4 1 0 1.278363 -0.013003 3.328382 5 1 0 2.184738 0.163749 1.711777 6 8 0 -1.068240 -0.295009 2.275629 7 1 0 -1.807342 -0.374342 1.652746 8 1 0 -0.464340 -1.021712 -0.294435 9 1 0 -0.703599 0.729434 -0.236445 10 1 0 0.935115 0.066001 -0.403800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502422 0.000000 3 C 2.520988 1.338130 0.000000 4 H 3.506212 2.115203 1.085546 0.000000 5 H 2.766419 2.106219 1.083261 1.861765 0.000000 6 O 2.438384 1.376114 2.341801 2.587346 3.333205 7 H 2.389747 1.928116 3.140796 3.529858 4.028614 8 H 1.098283 2.152910 3.236153 4.144793 3.528147 9 H 1.098239 2.152979 3.237159 4.145766 3.529598 10 H 1.092214 2.153585 2.666758 3.748765 2.459020 6 7 8 9 10 6 O 0.000000 7 H 0.969819 0.000000 8 H 2.738252 2.452398 0.000000 9 H 2.737328 2.450635 1.768366 0.000000 10 H 3.364981 3.456060 1.775824 1.775819 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.289853 0.552495 0.000021 2 6 0 -0.118404 0.028965 -0.000111 3 6 0 -1.220062 0.788532 0.000011 4 1 0 -2.210116 0.343333 0.000377 5 1 0 -1.143196 1.869063 -0.000222 6 8 0 -0.246262 -1.341197 -0.000010 7 1 0 0.635121 -1.745812 0.000034 8 1 0 1.836645 0.200314 0.885014 9 1 0 1.837763 0.198126 -0.883351 10 1 0 1.305557 1.644596 -0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9714080 9.0517008 4.8893270 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9432419209 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.289853 0.552495 0.000021 2 C 2 1.9255 1.100 -0.118404 0.028965 -0.000111 3 C 3 1.9255 1.100 -1.220062 0.788532 0.000011 4 H 4 1.4430 1.100 -2.210116 0.343333 0.000377 5 H 5 1.4430 1.100 -1.143196 1.869063 -0.000222 6 O 6 1.7500 1.100 -0.246262 -1.341197 -0.000010 7 H 7 1.4430 1.100 0.635121 -1.745812 0.000034 8 H 8 1.4430 1.100 1.836645 0.200314 0.885014 9 H 9 1.4430 1.100 1.837763 0.198126 -0.883351 10 H 10 1.4430 1.100 1.305557 1.644596 -0.001297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.91D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000053 0.000177 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2478843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 460 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 908 129. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -193.131193693 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025665 -0.000021232 -0.000001345 2 6 0.000044670 0.000000057 -0.000024530 3 6 -0.000019057 0.000002175 0.000003673 4 1 0.000014041 0.000010699 -0.000003175 5 1 0.000012400 -0.000003644 -0.000008900 6 8 -0.000026161 -0.000011292 0.000037662 7 1 -0.000011294 -0.000002155 -0.000007308 8 1 0.000005768 0.000007969 0.000009045 9 1 -0.000000206 0.000018268 0.000005656 10 1 0.000005503 -0.000000846 -0.000010777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044670 RMS 0.000016088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048209 RMS 0.000011012 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.58D-07 DEPred=-2.77D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.49D-03 DXMaxT set to 1.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00363 0.00570 0.02054 0.03030 0.03691 Eigenvalues --- 0.06712 0.06958 0.14959 0.15613 0.15984 Eigenvalues --- 0.16078 0.16419 0.16983 0.19511 0.24819 Eigenvalues --- 0.31550 0.32162 0.32747 0.33158 0.33794 Eigenvalues --- 0.38314 0.41914 0.52797 0.58425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.04133406D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37290 -0.33939 -0.02461 -0.00890 Iteration 1 RMS(Cart)= 0.00039603 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83917 -0.00000 0.00018 -0.00016 0.00002 2.83918 R2 2.07545 -0.00001 0.00011 -0.00015 -0.00004 2.07541 R3 2.07537 0.00001 0.00016 -0.00011 0.00005 2.07542 R4 2.06399 0.00001 0.00004 0.00000 0.00004 2.06402 R5 2.52870 0.00000 0.00005 -0.00006 -0.00000 2.52869 R6 2.60048 0.00005 -0.00009 0.00022 0.00012 2.60060 R7 2.05138 -0.00000 0.00009 -0.00009 0.00000 2.05139 R8 2.04707 0.00001 0.00008 -0.00004 0.00004 2.04711 R9 1.83269 0.00002 0.00004 0.00000 0.00004 1.83273 A1 1.93370 -0.00000 0.00019 -0.00015 0.00004 1.93374 A2 1.93384 -0.00001 -0.00029 0.00016 -0.00013 1.93371 A3 1.94110 0.00000 0.00004 -0.00002 0.00002 1.94112 A4 1.87161 0.00001 0.00020 -0.00005 0.00014 1.87175 A5 1.89067 -0.00000 0.00010 -0.00009 0.00001 1.89068 A6 1.89072 -0.00000 -0.00023 0.00016 -0.00007 1.89065 A7 2.18204 -0.00000 -0.00017 0.00018 0.00001 2.18204 A8 2.01977 -0.00000 0.00007 -0.00011 -0.00004 2.01973 A9 2.08138 0.00001 0.00010 -0.00007 0.00003 2.08141 A10 2.11538 0.00001 0.00019 -0.00007 0.00012 2.11550 A11 2.10341 -0.00000 -0.00011 0.00005 -0.00005 2.10335 A12 2.06439 -0.00001 -0.00008 0.00002 -0.00006 2.06433 A13 1.90812 -0.00000 -0.00008 0.00004 -0.00005 1.90807 D1 2.10241 0.00000 0.00066 0.00015 0.00081 2.10322 D2 -1.03888 -0.00000 0.00037 0.00017 0.00054 -1.03834 D3 -2.10557 0.00001 0.00084 0.00009 0.00092 -2.10465 D4 1.03632 0.00001 0.00055 0.00011 0.00066 1.03697 D5 -0.00150 0.00000 0.00038 0.00037 0.00076 -0.00075 D6 3.14039 0.00000 0.00009 0.00040 0.00049 3.14088 D7 -3.14108 -0.00001 -0.00008 -0.00031 -0.00039 -3.14147 D8 0.00047 -0.00001 -0.00052 0.00016 -0.00036 0.00012 D9 0.00020 -0.00001 0.00022 -0.00034 -0.00011 0.00009 D10 -3.14142 -0.00000 -0.00021 0.00013 -0.00008 -3.14151 D11 -0.00011 0.00000 0.00042 -0.00007 0.00035 0.00024 D12 -3.14143 -0.00000 0.00014 -0.00005 0.00010 -3.14133 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.019509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3761 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0833 -DE/DX = 0.0 ! ! R9 R(6,7) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7928 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8009 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2168 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2351 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3274 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0216 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.7242 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.2542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2026 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.5164 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2811 -DE/DX = 0.0 ! ! A13 A(2,6,7) 109.3272 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 120.4594 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -59.5236 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -120.6405 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 59.3765 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -0.0861 -DE/DX = 0.0 ! ! D6 D(10,1,2,6) 179.9309 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9707 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0272 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -179.9904 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -0.0064 -DE/DX = 0.0 ! ! D12 D(3,2,6,7) -179.9904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033927 -0.082324 0.077749 2 6 0 0.101413 -0.113484 1.573738 3 6 0 1.252088 0.019773 2.243649 4 1 0 1.278363 -0.013003 3.328382 5 1 0 2.184738 0.163749 1.711777 6 8 0 -1.068240 -0.295009 2.275629 7 1 0 -1.807342 -0.374342 1.652746 8 1 0 -0.464340 -1.021712 -0.294435 9 1 0 -0.703599 0.729434 -0.236445 10 1 0 0.935115 0.066001 -0.403800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502422 0.000000 3 C 2.520988 1.338130 0.000000 4 H 3.506212 2.115203 1.085546 0.000000 5 H 2.766419 2.106219 1.083261 1.861765 0.000000 6 O 2.438384 1.376114 2.341801 2.587346 3.333205 7 H 2.389747 1.928116 3.140796 3.529858 4.028614 8 H 1.098283 2.152910 3.236153 4.144793 3.528147 9 H 1.098239 2.152979 3.237159 4.145766 3.529598 10 H 1.092214 2.153585 2.666758 3.748765 2.459020 6 7 8 9 10 6 O 0.000000 7 H 0.969819 0.000000 8 H 2.738252 2.452398 0.000000 9 H 2.737328 2.450635 1.768366 0.000000 10 H 3.364981 3.456060 1.775824 1.775819 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.289853 0.552495 0.000021 2 6 0 -0.118404 0.028965 -0.000111 3 6 0 -1.220062 0.788532 0.000011 4 1 0 -2.210116 0.343333 0.000377 5 1 0 -1.143196 1.869063 -0.000222 6 8 0 -0.246262 -1.341197 -0.000010 7 1 0 0.635121 -1.745812 0.000034 8 1 0 1.836645 0.200314 0.885014 9 1 0 1.837763 0.198126 -0.883351 10 1 0 1.305557 1.644596 -0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9714080 9.0517008 4.8893270 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17146 -10.24572 -10.18790 -10.16024 -1.04949 Alpha occ. eigenvalues -- -0.77245 -0.69520 -0.57466 -0.49489 -0.45288 Alpha occ. eigenvalues -- -0.43198 -0.40624 -0.37657 -0.35809 -0.34527 Alpha occ. eigenvalues -- -0.22144 Alpha virt. eigenvalues -- 0.04107 0.07495 0.13157 0.14803 0.16754 Alpha virt. eigenvalues -- 0.18084 0.19507 0.22905 0.30796 0.36613 Alpha virt. eigenvalues -- 0.52208 0.52656 0.57102 0.59516 0.63409 Alpha virt. eigenvalues -- 0.66485 0.67098 0.68469 0.77778 0.80709 Alpha virt. eigenvalues -- 0.86104 0.87071 0.89287 0.93557 0.95881 Alpha virt. eigenvalues -- 0.96310 1.00888 1.12211 1.16511 1.19557 Alpha virt. eigenvalues -- 1.36958 1.39637 1.41201 1.56379 1.70145 Alpha virt. eigenvalues -- 1.73566 1.81318 1.86290 1.92638 1.94481 Alpha virt. eigenvalues -- 1.96286 2.16953 2.18250 2.23031 2.36817 Alpha virt. eigenvalues -- 2.38399 2.42117 2.49054 2.50558 2.73422 Alpha virt. eigenvalues -- 2.89658 2.99981 3.86748 4.11485 4.21155 Alpha virt. eigenvalues -- 4.48797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231266 0.379563 -0.069945 0.006670 -0.008165 -0.065710 2 C 0.379563 4.376502 0.679302 -0.021083 -0.019993 0.310356 3 C -0.069945 0.679302 5.188148 0.349880 0.368616 -0.064143 4 H 0.006670 -0.021083 0.349880 0.569682 -0.037652 -0.002835 5 H -0.008165 -0.019993 0.368616 -0.037652 0.545507 0.003021 6 O -0.065710 0.310356 -0.064143 -0.002835 0.003021 8.212896 7 H -0.005386 -0.029638 0.006872 -0.000193 -0.000234 0.247248 8 H 0.359522 -0.030097 -0.000312 -0.000179 0.000224 0.000310 9 H 0.359471 -0.030090 -0.000281 -0.000179 0.000224 0.000305 10 H 0.357116 -0.019823 -0.002157 -0.000048 0.003548 0.003234 7 8 9 10 1 C -0.005386 0.359522 0.359471 0.357116 2 C -0.029638 -0.030097 -0.030090 -0.019823 3 C 0.006872 -0.000312 -0.000281 -0.002157 4 H -0.000193 -0.000179 -0.000179 -0.000048 5 H -0.000234 0.000224 0.000224 0.003548 6 O 0.247248 0.000310 0.000305 0.003234 7 H 0.346143 0.002119 0.002132 0.000076 8 H 0.002119 0.553864 -0.037033 -0.024116 9 H 0.002132 -0.037033 0.553937 -0.024122 10 H 0.000076 -0.024116 -0.024122 0.529260 Mulliken charges: 1 1 C -0.544404 2 C 0.405000 3 C -0.455981 4 H 0.135939 5 H 0.144903 6 O -0.644682 7 H 0.430860 8 H 0.175698 9 H 0.175637 10 H 0.177030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016039 2 C 0.405000 3 C -0.175139 6 O -0.213822 Electronic spatial extent (au): = 288.0422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8024 Y= -0.0216 Z= 0.0004 Tot= 2.8025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2717 YY= -23.1191 ZZ= -26.4385 XY= -2.6771 XZ= -0.0003 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0048 YY= 1.1573 ZZ= -2.1621 XY= -2.6771 XZ= -0.0003 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9020 YYY= -6.8410 ZZZ= 0.0033 XYY= 6.2575 XXY= -3.7853 XXZ= 0.0015 XZZ= 2.9465 YZZ= -3.2983 YYZ= -0.0026 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.6700 YYYY= -129.7061 ZZZZ= -31.9773 XXXY= -0.1615 XXXZ= -0.0057 YYYX= -9.5709 YYYZ= -0.0073 ZZZX= 0.0047 ZZZY= 0.0013 XXYY= -54.5231 XXZZ= -37.4633 YYZZ= -32.0085 XXYZ= 0.0022 YYXZ= -0.0019 ZZXY= 0.8108 N-N= 1.199432419209D+02 E-N=-6.899298090409D+02 KE= 1.913155505165D+02 B after Tr= 0.013358 0.101730 -0.120474 Rot= 0.998890 0.012774 0.019505 0.040921 Ang= 5.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.50242158 B2=1.33812996 B3=1.08554555 B4=1.08326134 B5=1.37611425 B6=0.96981923 B7=1.0982827 B8=1.0982392 B9=1.09221411 A1=125.02163723 A2=121.2025535 A3=120.51636609 A4=115.72417533 A5=109.3272086 A6=110.7928387 A7=110.80094019 A8=111.21683828 D1=-179.97073307 D2=0.02721315 D3=-179.98297327 D4=-0.00637897 D5=120.45941727 D6=-120.64051714 D7=-0.0861039 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C3H6O1\BESSELMAN\18-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C3H6O acetone enol in water\\0,1\C,-0.0339271222,-0.0823242085,0. 0777488832\C,0.1014126551,-0.1134839744,1.5737377958\C,1.2520875364,0. 0197734234,2.2436494187\H,1.2783632914,-0.0130034517,3.3283818279\H,2. 1847383882,0.1637493963,1.7117768404\O,-1.0682399368,-0.2950093696,2.2 756293608\H,-1.8073418819,-0.3743421178,1.6527457723\H,-0.4643396656,- 1.0217119294,-0.2944347205\H,-0.7035990826,0.7294336979,-0.236445191\H ,0.9351148541,0.0660005979,-0.4037997358\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-193.1311937\RMSD=6.696e-09\RMSF=1.609e-05\Dipole=-0.4798372 ,-0.0321527,-0.9921691\Quadrupole=2.3190161,-1.5454909,-0.7735252,0.49 1159,1.2086239,0.135393\PG=C01 [X(C3H6O1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 15 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 23.9 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:59:12 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" --------------------------- C3H6O acetone enol in water --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0339271222,-0.0823242085,0.0777488832 C,0,0.1014126551,-0.1134839744,1.5737377958 C,0,1.2520875364,0.0197734234,2.2436494187 H,0,1.2783632914,-0.0130034517,3.3283818279 H,0,2.1847383882,0.1637493963,1.7117768404 O,0,-1.0682399368,-0.2950093696,2.2756293608 H,0,-1.8073418819,-0.3743421178,1.6527457723 H,0,-0.4643396656,-1.0217119294,-0.2944347205 H,0,-0.7035990826,0.7294336979,-0.236445191 H,0,0.9351148541,0.0660005979,-0.4037997358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3381 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3761 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(6,7) 0.9698 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.7928 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.8009 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.2168 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.2351 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 108.3274 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.3301 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0216 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.7242 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.2542 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2026 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.5164 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.2811 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 109.3272 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 120.4594 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -59.5236 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -120.6405 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 59.3765 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -0.0861 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,6) 179.9309 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9707 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0272 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0117 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) -179.9904 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) -0.0064 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,7) -179.9904 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033927 -0.082324 0.077749 2 6 0 0.101413 -0.113484 1.573738 3 6 0 1.252088 0.019773 2.243649 4 1 0 1.278363 -0.013003 3.328382 5 1 0 2.184738 0.163749 1.711777 6 8 0 -1.068240 -0.295009 2.275629 7 1 0 -1.807342 -0.374342 1.652746 8 1 0 -0.464340 -1.021712 -0.294435 9 1 0 -0.703599 0.729434 -0.236445 10 1 0 0.935115 0.066001 -0.403800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502422 0.000000 3 C 2.520988 1.338130 0.000000 4 H 3.506212 2.115203 1.085546 0.000000 5 H 2.766419 2.106219 1.083261 1.861765 0.000000 6 O 2.438384 1.376114 2.341801 2.587346 3.333205 7 H 2.389747 1.928116 3.140796 3.529858 4.028614 8 H 1.098283 2.152910 3.236153 4.144793 3.528147 9 H 1.098239 2.152979 3.237159 4.145766 3.529598 10 H 1.092214 2.153585 2.666758 3.748765 2.459020 6 7 8 9 10 6 O 0.000000 7 H 0.969819 0.000000 8 H 2.738252 2.452398 0.000000 9 H 2.737328 2.450635 1.768366 0.000000 10 H 3.364981 3.456060 1.775824 1.775819 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 1.289853 0.552495 0.000021 2 6 0 -0.118404 0.028965 -0.000111 3 6 0 -1.220062 0.788532 0.000011 4 1 0 -2.210116 0.343333 0.000377 5 1 0 -1.143196 1.869063 -0.000222 6 8 0 -0.246262 -1.341197 -0.000010 7 1 0 0.635121 -1.745812 0.000034 8 1 0 1.836645 0.200314 0.885014 9 1 0 1.837763 0.198126 -0.883351 10 1 0 1.305557 1.644596 -0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9714080 9.0517008 4.8893270 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9432419209 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.289853 0.552495 0.000021 2 C 2 1.9255 1.100 -0.118404 0.028965 -0.000111 3 C 3 1.9255 1.100 -1.220062 0.788532 0.000011 4 H 4 1.4430 1.100 -2.210116 0.343333 0.000377 5 H 5 1.4430 1.100 -1.143196 1.869063 -0.000222 6 O 6 1.7500 1.100 -0.246262 -1.341197 -0.000010 7 H 7 1.4430 1.100 0.635121 -1.745812 0.000034 8 H 8 1.4430 1.100 1.836645 0.200314 0.885014 9 H 9 1.4430 1.100 1.837763 0.198126 -0.883351 10 H 10 1.4430 1.100 1.305557 1.644596 -0.001297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.91D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/556887/Gau-31186.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14225706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2478843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 460 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 721 216. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -193.131193693 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=14193253. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.72D-15 3.03D-09 XBig12= 3.75D+01 4.54D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.72D-15 3.03D-09 XBig12= 2.87D+00 4.53D-01. 30 vectors produced by pass 2 Test12= 2.72D-15 3.03D-09 XBig12= 2.54D-02 3.89D-02. 30 vectors produced by pass 3 Test12= 2.72D-15 3.03D-09 XBig12= 4.80D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.72D-15 3.03D-09 XBig12= 3.39D-08 3.83D-05. 13 vectors produced by pass 5 Test12= 2.72D-15 3.03D-09 XBig12= 1.76D-11 8.57D-07. 3 vectors produced by pass 6 Test12= 2.72D-15 3.03D-09 XBig12= 1.40D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 166 with 33 vectors. Isotropic polarizability for W= 0.000000 43.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17146 -10.24572 -10.18790 -10.16024 -1.04949 Alpha occ. eigenvalues -- -0.77245 -0.69520 -0.57466 -0.49489 -0.45288 Alpha occ. eigenvalues -- -0.43198 -0.40624 -0.37657 -0.35809 -0.34527 Alpha occ. eigenvalues -- -0.22144 Alpha virt. eigenvalues -- 0.04107 0.07495 0.13157 0.14803 0.16754 Alpha virt. eigenvalues -- 0.18084 0.19507 0.22905 0.30796 0.36613 Alpha virt. eigenvalues -- 0.52208 0.52656 0.57102 0.59516 0.63409 Alpha virt. eigenvalues -- 0.66485 0.67098 0.68469 0.77778 0.80709 Alpha virt. eigenvalues -- 0.86104 0.87071 0.89287 0.93557 0.95881 Alpha virt. eigenvalues -- 0.96310 1.00888 1.12211 1.16511 1.19557 Alpha virt. eigenvalues -- 1.36958 1.39637 1.41201 1.56379 1.70145 Alpha virt. eigenvalues -- 1.73566 1.81318 1.86290 1.92638 1.94481 Alpha virt. eigenvalues -- 1.96286 2.16953 2.18250 2.23031 2.36817 Alpha virt. eigenvalues -- 2.38399 2.42117 2.49054 2.50558 2.73422 Alpha virt. eigenvalues -- 2.89658 2.99981 3.86748 4.11485 4.21155 Alpha virt. eigenvalues -- 4.48797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231266 0.379563 -0.069945 0.006670 -0.008165 -0.065710 2 C 0.379563 4.376502 0.679302 -0.021083 -0.019993 0.310356 3 C -0.069945 0.679302 5.188149 0.349880 0.368616 -0.064143 4 H 0.006670 -0.021083 0.349880 0.569682 -0.037652 -0.002835 5 H -0.008165 -0.019993 0.368616 -0.037652 0.545507 0.003021 6 O -0.065710 0.310356 -0.064143 -0.002835 0.003021 8.212896 7 H -0.005386 -0.029638 0.006872 -0.000193 -0.000234 0.247248 8 H 0.359522 -0.030097 -0.000312 -0.000179 0.000224 0.000310 9 H 0.359471 -0.030090 -0.000281 -0.000179 0.000224 0.000305 10 H 0.357116 -0.019823 -0.002157 -0.000048 0.003548 0.003234 7 8 9 10 1 C -0.005386 0.359522 0.359471 0.357116 2 C -0.029638 -0.030097 -0.030090 -0.019823 3 C 0.006872 -0.000312 -0.000281 -0.002157 4 H -0.000193 -0.000179 -0.000179 -0.000048 5 H -0.000234 0.000224 0.000224 0.003548 6 O 0.247248 0.000310 0.000305 0.003234 7 H 0.346143 0.002119 0.002132 0.000076 8 H 0.002119 0.553864 -0.037033 -0.024116 9 H 0.002132 -0.037033 0.553937 -0.024122 10 H 0.000076 -0.024116 -0.024122 0.529260 Mulliken charges: 1 1 C -0.544403 2 C 0.405000 3 C -0.455981 4 H 0.135939 5 H 0.144903 6 O -0.644682 7 H 0.430860 8 H 0.175698 9 H 0.175637 10 H 0.177030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016038 2 C 0.405000 3 C -0.175140 6 O -0.213822 APT charges: 1 1 C 0.025502 2 C 0.804921 3 C -0.397428 4 H 0.043066 5 H 0.043544 6 O -0.836687 7 H 0.348692 8 H -0.021859 9 H -0.021849 10 H 0.012099 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006107 2 C 0.804921 3 C -0.310818 6 O -0.487996 Electronic spatial extent (au): = 288.0422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8024 Y= -0.0216 Z= 0.0004 Tot= 2.8025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2717 YY= -23.1191 ZZ= -26.4385 XY= -2.6771 XZ= -0.0003 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0048 YY= 1.1573 ZZ= -2.1621 XY= -2.6771 XZ= -0.0003 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9020 YYY= -6.8410 ZZZ= 0.0033 XYY= 6.2575 XXY= -3.7853 XXZ= 0.0015 XZZ= 2.9465 YZZ= -3.2983 YYZ= -0.0026 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.6700 YYYY= -129.7061 ZZZZ= -31.9773 XXXY= -0.1615 XXXZ= -0.0057 YYYX= -9.5709 YYYZ= -0.0073 ZZZX= 0.0047 ZZZY= 0.0013 XXYY= -54.5231 XXZZ= -37.4633 YYZZ= -32.0085 XXYZ= 0.0022 YYXZ= -0.0019 ZZXY= 0.8108 N-N= 1.199432419209D+02 E-N=-6.899298099233D+02 KE= 1.913155509511D+02 Exact polarizability: 56.370 -10.427 48.166 -0.001 -0.001 24.669 Approx polarizability: 61.878 -14.398 56.269 -0.002 -0.001 28.138 D2PCM: 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. Full mass-weighted force constant matrix: Low frequencies --- -17.7063 -0.7377 0.0005 0.0009 0.0010 18.5863 Low frequencies --- 208.5815 257.9425 408.5315 Diagonal vibrational polarizability: 1.6503079 9.6838584 62.2487814 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 -- 208.5505 257.9398 408.5216 Red. masses -- 1.0502 1.1622 2.2235 Frc consts -- 0.0269 0.0456 0.2186 IR Inten -- 0.6862 140.6080 1.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.07 0.16 0.00 2 6 -0.00 0.00 0.02 0.00 -0.00 0.04 0.03 -0.13 0.00 3 6 -0.00 -0.00 -0.05 0.00 -0.00 0.03 0.16 0.05 -0.00 4 1 -0.00 -0.00 -0.09 0.00 -0.00 0.09 0.04 0.31 -0.00 5 1 -0.00 -0.00 -0.07 0.00 -0.00 -0.11 0.43 0.03 -0.00 6 8 0.00 0.00 0.03 -0.00 -0.00 -0.09 -0.09 -0.13 0.00 7 1 0.00 0.00 0.16 -0.00 -0.00 0.97 -0.13 -0.22 -0.00 8 1 0.19 -0.45 -0.31 0.02 0.07 0.00 0.06 0.38 0.00 9 1 -0.19 0.45 -0.31 -0.02 -0.07 0.00 0.06 0.38 -0.00 10 1 -0.00 0.00 0.54 -0.00 -0.00 -0.09 -0.47 0.17 0.00 4 5 6 A A A Frequencies -- 473.5821 506.3563 740.4304 Red. masses -- 2.6281 2.1281 1.0972 Frc consts -- 0.3473 0.3215 0.3544 IR Inten -- 4.4912 4.7002 18.6866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.09 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 2 6 -0.13 -0.04 -0.00 -0.00 -0.00 0.30 -0.00 -0.00 -0.08 3 6 0.00 0.17 0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.02 4 1 -0.18 0.57 0.00 -0.00 0.00 -0.58 -0.00 -0.00 -0.36 5 1 0.41 0.14 -0.00 0.00 0.00 0.09 0.00 0.00 0.90 6 8 0.21 -0.06 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 0.04 7 1 0.35 0.24 0.00 0.00 0.00 -0.21 -0.00 0.00 0.22 8 1 -0.20 -0.16 -0.00 0.37 0.20 -0.17 0.02 0.01 -0.01 9 1 -0.20 -0.16 0.00 -0.37 -0.20 -0.17 -0.02 -0.01 -0.01 10 1 -0.04 -0.10 0.00 -0.00 -0.00 -0.32 0.00 -0.00 -0.05 7 8 9 A A A Frequencies -- 815.4740 857.3943 983.7872 Red. masses -- 1.3906 3.7023 1.7352 Frc consts -- 0.5448 1.6036 0.9895 IR Inten -- 81.0834 27.4282 63.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.30 0.12 0.00 0.03 0.03 -0.00 2 6 0.00 0.00 0.08 -0.12 0.02 -0.00 -0.01 -0.07 -0.00 3 6 -0.00 -0.00 -0.17 -0.22 0.09 0.00 -0.05 -0.17 0.00 4 1 0.00 0.00 0.89 -0.38 0.42 0.00 -0.33 0.49 -0.00 5 1 0.00 0.00 0.40 0.00 0.09 -0.00 0.70 -0.22 -0.00 6 8 0.00 0.00 -0.02 -0.02 -0.22 0.00 -0.01 0.14 -0.00 7 1 -0.00 0.00 -0.03 0.09 -0.01 0.00 -0.10 -0.05 0.00 8 1 0.03 0.01 -0.01 0.29 0.08 -0.01 -0.00 -0.05 -0.01 9 1 -0.03 -0.01 -0.01 0.29 0.08 0.01 -0.00 -0.05 0.01 10 1 -0.00 -0.00 0.01 0.49 0.13 0.00 0.18 0.03 0.00 10 11 12 A A A Frequencies -- 1039.3680 1086.1453 1252.7813 Red. masses -- 1.4616 1.4936 1.3306 Frc consts -- 0.9303 1.0381 1.2304 IR Inten -- 2.9508 2.3056 53.4328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.00 0.00 -0.00 0.16 0.02 0.04 0.00 2 6 0.03 0.05 -0.00 0.00 -0.00 -0.14 -0.10 -0.07 0.00 3 6 0.06 -0.02 -0.00 0.00 -0.00 0.01 0.08 -0.03 -0.00 4 1 0.09 -0.07 0.00 0.00 0.00 0.16 0.18 -0.23 0.00 5 1 0.06 -0.02 -0.00 -0.00 -0.00 -0.10 0.10 -0.04 -0.00 6 8 -0.02 -0.07 -0.00 -0.00 0.00 0.01 -0.06 0.01 -0.00 7 1 -0.07 -0.19 0.00 0.00 0.00 0.01 0.33 0.84 0.00 8 1 -0.29 -0.35 -0.06 0.60 0.12 -0.18 0.05 0.00 -0.02 9 1 -0.30 -0.36 0.06 -0.60 -0.11 -0.18 0.05 0.00 0.02 10 1 0.67 0.12 -0.00 -0.00 -0.00 -0.32 0.21 0.04 -0.00 13 14 15 A A A Frequencies -- 1333.7664 1435.8067 1457.7035 Red. masses -- 2.7993 1.2390 1.2196 Frc consts -- 2.9340 1.5049 1.5269 IR Inten -- 314.6026 5.5113 19.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.00 -0.11 -0.06 -0.00 0.09 0.01 0.00 2 6 0.15 0.30 0.00 -0.02 0.06 -0.00 -0.09 0.02 0.00 3 6 -0.03 -0.11 0.00 -0.02 0.01 0.00 -0.03 0.04 0.00 4 1 -0.14 0.18 -0.00 0.11 -0.28 0.00 0.24 -0.56 0.00 5 1 0.45 -0.14 -0.00 0.36 -0.03 -0.00 0.56 -0.01 -0.00 6 8 -0.07 -0.13 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 7 1 0.25 0.53 -0.00 -0.05 -0.14 -0.00 -0.08 -0.22 -0.00 8 1 -0.17 0.06 0.13 0.39 0.30 -0.15 -0.25 -0.01 0.19 9 1 -0.17 0.06 -0.13 0.39 0.30 0.15 -0.25 -0.02 -0.19 10 1 -0.35 -0.07 -0.00 0.46 -0.06 0.00 -0.20 0.02 0.00 16 17 18 A A A Frequencies -- 1498.8405 1511.3701 1754.4269 Red. masses -- 1.0419 1.0545 4.8901 Frc consts -- 1.3790 1.4192 8.8683 IR Inten -- 11.0455 6.0063 143.1626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.01 -0.05 0.00 -0.06 0.01 -0.00 2 6 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 0.40 -0.25 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.30 0.19 0.00 4 1 -0.00 0.00 0.00 -0.04 0.13 -0.00 -0.10 -0.37 0.00 5 1 -0.00 -0.00 0.01 -0.17 -0.00 0.00 0.35 0.20 -0.00 6 8 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.05 0.02 -0.00 7 1 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.17 0.44 -0.00 8 1 0.17 0.47 0.05 -0.30 0.41 0.36 -0.16 0.02 0.07 9 1 -0.17 -0.46 0.05 -0.30 0.41 -0.36 -0.16 0.02 -0.07 10 1 0.00 0.00 0.71 0.41 -0.04 -0.00 0.22 -0.00 0.00 19 20 21 A A A Frequencies -- 3037.7421 3086.1847 3152.0709 Red. masses -- 1.0402 1.1008 1.0984 Frc consts -- 5.6555 6.1775 6.4300 IR Inten -- 32.3911 26.3082 19.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 0.00 -0.00 -0.09 0.02 -0.09 0.00 2 6 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 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 5 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 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 1 0.32 -0.21 0.55 0.35 -0.23 0.56 -0.11 0.06 -0.18 9 1 0.32 -0.21 -0.54 -0.36 0.23 0.56 -0.11 0.06 0.18 10 1 -0.00 0.33 -0.00 0.00 -0.00 -0.02 0.01 0.95 -0.00 22 23 24 A A A Frequencies -- 3184.3951 3272.2674 3755.5564 Red. masses -- 1.0609 1.1168 1.0667 Frc consts -- 6.3385 7.0456 8.8644 IR Inten -- 2.3845 13.5759 94.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.06 0.03 0.00 -0.05 -0.09 0.00 0.00 -0.00 -0.00 4 1 0.72 0.33 -0.00 0.54 0.24 -0.00 0.00 -0.00 -0.00 5 1 -0.05 -0.60 0.00 0.05 0.80 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 -0.00 7 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.90 -0.43 0.00 8 1 -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 1 0.00 -0.04 0.00 0.00 0.02 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 180.991611 199.381448 369.118529 X 0.979387 -0.201991 -0.000003 Y 0.201991 0.979387 -0.000004 Z 0.000004 0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47855 0.43441 0.23465 Rotational constants (GHZ): 9.97141 9.05170 4.88933 Zero-point vibrational energy 221969.9 (Joules/Mol) 53.05207 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.06 371.12 587.77 681.38 728.53 (Kelvin) 1065.31 1173.29 1233.60 1415.45 1495.42 1562.72 1802.47 1918.99 2065.81 2097.31 2156.50 2174.52 2524.23 4370.63 4440.33 4535.13 4581.63 4708.06 5403.41 Zero-point correction= 0.084544 (Hartree/Particle) Thermal correction to Energy= 0.089543 Thermal correction to Enthalpy= 0.090487 Thermal correction to Gibbs Free Energy= 0.057601 Sum of electronic and zero-point Energies= -193.046650 Sum of electronic and thermal Energies= -193.041650 Sum of electronic and thermal Enthalpies= -193.040706 Sum of electronic and thermal Free Energies= -193.073592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.189 17.162 69.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 24.103 Vibrational 54.412 11.200 7.015 Vibration 1 0.642 1.828 2.056 Vibration 2 0.667 1.749 1.676 Vibration 3 0.773 1.452 0.932 Vibration 4 0.830 1.309 0.728 Vibration 5 0.862 1.236 0.642 Q Log10(Q) Ln(Q) Total Bot 0.320018D-26 -26.494826 -61.006591 Total V=0 0.246952D+13 12.392612 28.535044 Vib (Bot) 0.445665D-38 -38.350992 -88.306422 Vib (Bot) 1 0.952916D+00 -0.020945 -0.048229 Vib (Bot) 2 0.753771D+00 -0.122760 -0.282666 Vib (Bot) 3 0.433557D+00 -0.362954 -0.835732 Vib (Bot) 4 0.355090D+00 -0.449662 -1.035385 Vib (Bot) 5 0.322744D+00 -0.491142 -1.130897 Vib (V=0) 0.343911D+01 0.536446 1.235213 Vib (V=0) 1 0.157613D+01 0.197591 0.454970 Vib (V=0) 2 0.140453D+01 0.147530 0.339701 Vib (V=0) 3 0.116179D+01 0.065129 0.149966 Vib (V=0) 4 0.111326D+01 0.046597 0.107293 Vib (V=0) 5 0.109512D+01 0.039460 0.090861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173806D+08 7.240066 16.670868 Rotational 0.413143D+05 4.616100 10.628963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025674 -0.000021235 -0.000001337 2 6 0.000044646 0.000000056 -0.000024554 3 6 -0.000019048 0.000002176 0.000003687 4 1 0.000014042 0.000010700 -0.000003171 5 1 0.000012406 -0.000003642 -0.000008903 6 8 -0.000026159 -0.000011290 0.000037654 7 1 -0.000011289 -0.000002158 -0.000007301 8 1 0.000005771 0.000007972 0.000009047 9 1 -0.000000203 0.000018266 0.000005658 10 1 0.000005508 -0.000000845 -0.000010779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044646 RMS 0.000016087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048204 RMS 0.000011011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00294 0.00328 0.02043 0.02953 0.03644 Eigenvalues --- 0.05819 0.06079 0.10280 0.11336 0.12745 Eigenvalues --- 0.13605 0.15003 0.17431 0.18822 0.24175 Eigenvalues --- 0.32456 0.33156 0.34228 0.35186 0.36596 Eigenvalues --- 0.37181 0.42105 0.50807 0.63058 Angle between quadratic step and forces= 75.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070934 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83917 -0.00000 0.00000 -0.00000 -0.00000 2.83916 R2 2.07545 -0.00001 0.00000 -0.00005 -0.00005 2.07540 R3 2.07537 0.00001 0.00000 0.00003 0.00003 2.07540 R4 2.06399 0.00001 0.00000 0.00004 0.00004 2.06403 R5 2.52870 0.00000 0.00000 -0.00001 -0.00001 2.52868 R6 2.60048 0.00005 0.00000 0.00014 0.00014 2.60062 R7 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R8 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R9 1.83269 0.00002 0.00000 0.00004 0.00004 1.83273 A1 1.93370 -0.00000 0.00000 0.00004 0.00004 1.93374 A2 1.93384 -0.00001 0.00000 -0.00011 -0.00011 1.93374 A3 1.94110 0.00000 0.00000 0.00001 0.00001 1.94111 A4 1.87161 0.00001 0.00000 0.00014 0.00014 1.87175 A5 1.89067 -0.00000 0.00000 -0.00002 -0.00002 1.89065 A6 1.89072 -0.00000 0.00000 -0.00006 -0.00006 1.89065 A7 2.18204 -0.00000 0.00000 0.00003 0.00003 2.18207 A8 2.01977 -0.00000 0.00000 -0.00004 -0.00004 2.01973 A9 2.08138 0.00001 0.00000 0.00001 0.00001 2.08139 A10 2.11538 0.00001 0.00000 0.00012 0.00012 2.11550 A11 2.10341 -0.00000 0.00000 -0.00003 -0.00003 2.10337 A12 2.06439 -0.00001 0.00000 -0.00008 -0.00008 2.06431 A13 1.90812 -0.00000 0.00000 -0.00006 -0.00006 1.90806 D1 2.10241 0.00000 0.00000 0.00150 0.00150 2.10392 D2 -1.03888 -0.00000 0.00000 0.00121 0.00121 -1.03768 D3 -2.10557 0.00001 0.00000 0.00164 0.00164 -2.10394 D4 1.03632 0.00001 0.00000 0.00134 0.00134 1.03765 D5 -0.00150 0.00000 0.00000 0.00149 0.00149 -0.00001 D6 3.14039 0.00000 0.00000 0.00119 0.00119 3.14158 D7 -3.14108 -0.00001 0.00000 -0.00051 -0.00051 3.14159 D8 0.00047 -0.00001 0.00000 -0.00048 -0.00048 -0.00000 D9 0.00020 -0.00001 0.00000 -0.00021 -0.00021 -0.00000 D10 -3.14142 -0.00000 0.00000 -0.00017 -0.00017 3.14159 D11 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00003 D12 -3.14143 -0.00000 0.00000 -0.00019 -0.00019 3.14157 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-2.891859D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3762 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0833 -DE/DX = 0.0 ! ! R9 R(6,7) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7951 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7949 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2174 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2431 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3265 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0232 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.7219 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.2549 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2092 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.5144 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2764 -DE/DX = 0.0 ! ! A13 A(2,6,7) 109.3239 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 120.5455 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -59.4544 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -120.5468 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 59.4532 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D6 D(10,1,2,6) 179.9994 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -0.0002 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 179.9998 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -0.0015 -DE/DX = 0.0 ! ! D12 D(3,2,6,7) 179.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110258D+01 0.280247D+01 0.934804D+01 x -0.479837D+00 -0.121963D+01 -0.406823D+01 y -0.321526D-01 -0.817238D-01 -0.272601D+00 z -0.992169D+00 -0.252184D+01 -0.841196D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.430686D+02 0.638210D+01 0.710105D+01 aniso 0.337393D+02 0.499965D+01 0.556286D+01 xx 0.572320D+02 0.848091D+01 0.943629D+01 yx 0.407943D+01 0.604509D+00 0.672607D+00 yy 0.252017D+02 0.373451D+01 0.415521D+01 zx 0.978201D+01 0.144954D+01 0.161284D+01 zy 0.588350D+00 0.871844D-01 0.970058D-01 zz 0.467719D+02 0.693088D+01 0.771165D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12062320 0.15935681 -0.09977327 6 -1.12027389 0.30236160 -2.75328186 6 0.28479833 0.10209624 -4.84612328 1 -0.56216919 0.22411575 -6.71050862 1 2.30715083 -0.18739397 -4.71662377 8 -3.68519703 0.66915567 -2.97491810 1 -4.42939990 0.77535075 -1.30349734 1 -0.53495945 1.90780469 0.93886175 1 -1.01181701 -1.39972434 0.94051787 1 1.92220164 -0.13511526 -0.08601717 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110258D+01 0.280247D+01 0.934804D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110258D+01 0.280247D+01 0.934804D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.430686D+02 0.638210D+01 0.710105D+01 aniso 0.337393D+02 0.499965D+01 0.556286D+01 xx 0.475385D+02 0.704447D+01 0.783803D+01 yx -0.326820D+01 -0.484298D+00 -0.538854D+00 yy 0.251366D+02 0.372485D+01 0.414446D+01 zx -0.102591D+02 -0.152025D+01 -0.169150D+01 zy 0.146037D+01 0.216405D+00 0.240783D+00 zz 0.565307D+02 0.837699D+01 0.932065D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C3H6O1\BESSELMAN\18-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H6O acetone enol in water\\0,1\C,-0.0339271222,-0.0823242085,0.0 777488832\C,0.1014126551,-0.1134839744,1.5737377958\C,1.2520875364,0.0 197734234,2.2436494187\H,1.2783632914,-0.0130034517,3.3283818279\H,2.1 847383882,0.1637493963,1.7117768404\O,-1.0682399368,-0.2950093696,2.27 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I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 4 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:59:35 2021.