Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian09/gcc/A.02/l1.exe /local/Gau-111625.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian09/gcc/A.02/l1.exe PID= 111626. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 27-May-2015 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %rwf=FM84.rwf %NoSave %chk=FM84.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solvent=water) geom=(nocrowd ) NoSymm ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=1,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,12=1,15=1/2; 99//99; 2/9=110,12=1,15=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,12=1,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- FM84 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38682 0.10029 0. O 1.60436 0.10644 -0.15445 H -0.19589 1.03375 0.14904 C -0.43438 -1.20249 0.00005 H -1.47798 -0.96628 0.00014 H -0.19793 -1.77318 -0.87362 H -0.19779 -1.7732 0.87368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2273 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.2249 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2249 estimate D2E/DX2 ! ! A3 A(3,1,4) 115.5502 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -171.4503 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -51.4503 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 68.5497 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 8.5519 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 128.5519 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -111.4481 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386819 0.100287 0.000000 2 8 0 1.604364 0.106440 -0.154453 3 1 0 -0.195890 1.033749 0.149037 4 6 0 -0.434377 -1.202494 0.000054 5 1 0 -1.477978 -0.966280 0.000140 6 1 0 -0.197931 -1.773182 -0.873621 7 1 0 -0.197792 -1.773198 0.873681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.227317 0.000000 3 H 1.110457 2.047663 0.000000 4 C 1.540000 2.427683 2.253853 0.000000 5 H 2.148263 3.267331 2.380344 1.070000 0.000000 6 H 2.148263 2.701565 2.987423 1.070000 1.747303 7 H 2.148263 2.799619 2.898977 1.070000 1.747303 6 7 6 H 0.000000 7 H 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 54.6343699 10.0044765 8.9150129 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0659466518 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.386819 0.100287 0.000000 2 O 2 1.750 1.100 1.604364 0.106440 -0.154453 3 H 3 1.443 1.100 -0.195890 1.033749 0.149037 4 C 4 1.926 1.100 -0.434377 -1.202494 0.000054 5 H 5 1.443 1.100 -1.477978 -0.966280 0.000140 6 H 6 1.443 1.100 -0.197931 -1.773182 -0.873621 7 H 7 1.443 1.100 -0.197792 -1.773198 0.873681 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13211384. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -153.884811207 A.U. after 10 cycles Convg = 0.7821D-08 -V/T = 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13971 -10.27993 -10.17224 -1.05835 -0.75257 Alpha occ. eigenvalues -- -0.59249 -0.48580 -0.45011 -0.44652 -0.40390 Alpha occ. eigenvalues -- -0.37728 -0.27495 Alpha virt. eigenvalues -- -0.05238 0.01420 0.03114 0.04316 0.05516 Alpha virt. eigenvalues -- 0.07736 0.08110 0.09335 0.12920 0.14473 Alpha virt. eigenvalues -- 0.16403 0.18982 0.19977 0.22761 0.23244 Alpha virt. eigenvalues -- 0.24266 0.27375 0.28871 0.35734 0.42220 Alpha virt. eigenvalues -- 0.42430 0.48990 0.50852 0.53301 0.59690 Alpha virt. eigenvalues -- 0.60472 0.63507 0.65444 0.70455 0.81445 Alpha virt. eigenvalues -- 0.85302 0.94066 1.04383 1.05855 1.11289 Alpha virt. eigenvalues -- 1.21546 1.23927 1.40319 1.42104 1.45276 Alpha virt. eigenvalues -- 1.50427 1.51757 1.54482 1.55249 1.68863 Alpha virt. eigenvalues -- 1.77343 1.79800 1.84896 1.85532 2.04151 Alpha virt. eigenvalues -- 2.10547 2.24609 2.31286 2.45489 2.47280 Alpha virt. eigenvalues -- 2.49310 2.53148 2.54545 2.55220 2.63286 Alpha virt. eigenvalues -- 2.72988 2.80093 2.86767 2.87377 3.04019 Alpha virt. eigenvalues -- 3.30404 3.40438 3.46702 3.82671 3.84052 Alpha virt. eigenvalues -- 3.85722 4.13232 4.98655 5.07503 5.64731 Alpha virt. eigenvalues -- 23.78516 23.98916 49.90722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899064 0.366085 0.390165 0.277062 -0.054079 -0.029749 2 O 0.366085 8.133589 -0.051474 -0.103031 0.011265 -0.005775 3 H 0.390165 -0.051474 0.580331 -0.074489 0.001490 0.003457 4 C 0.277062 -0.103031 -0.074489 5.164067 0.415639 0.408584 5 H -0.054079 0.011265 0.001490 0.415639 0.517482 -0.024830 6 H -0.029749 -0.005775 0.003457 0.408584 -0.024830 0.490551 7 H -0.020874 -0.007164 0.002313 0.399097 -0.023083 -0.016711 7 1 C -0.020874 2 O -0.007164 3 H 0.002313 4 C 0.399097 5 H -0.023083 6 H -0.016711 7 H 0.487122 Mulliken atomic charges: 1 1 C 0.172327 2 O -0.343494 3 H 0.148207 4 C -0.486930 5 H 0.156116 6 H 0.174474 7 H 0.179300 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320534 2 O -0.343494 4 C 0.022960 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 201.2367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5735 Y= -0.5912 Z= 0.4325 Tot= 3.6478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9864 YY= -17.4033 ZZ= -17.9959 XY= -0.3815 XZ= 0.7006 YZ= 0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8578 YY= 2.7252 ZZ= 2.1326 XY= -0.3815 XZ= 0.7006 YZ= 0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.1412 YYY= 21.3528 ZZZ= 2.3428 XYY= -8.4411 XXY= 6.9198 XXZ= 2.0094 XZZ= -7.1353 YZZ= 6.2981 YYZ= 1.0411 XYZ= -0.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.6201 YYYY= -98.4481 ZZZZ= -24.6760 XXXY= -16.9366 XXXZ= 6.5896 YYYX= -16.9427 YYYZ= -0.1390 ZZZX= 4.5158 ZZZY= -0.1965 XXYY= -41.2088 XXZZ= -26.5064 YYZZ= -18.4742 XXYZ= -0.0556 YYXZ= 1.6424 ZZXY= -5.5937 N-N= 6.906594665182D+01 E-N=-4.981239652499D+02 KE= 1.532375954843D+02 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012810195 -0.019579437 -0.002872439 2 8 -0.024104295 0.005502181 0.003421795 3 1 0.005836045 -0.000472085 -0.000329579 4 6 0.010368562 0.030607240 -0.002311989 5 1 -0.014521934 0.001544816 0.000783517 6 1 0.005120303 -0.009005794 -0.011424498 7 1 0.004491124 -0.008596921 0.012733192 ------------------------------------------------------------------- Cartesian Forces: Max 0.030607240 RMS 0.011893760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024316786 RMS 0.008860044 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519 Eigenvalues --- 0.32552 0.37230 0.37230 0.37230 0.92213 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.07909342D-03 EMin= 2.36824174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652160 RMS(Int)= 0.00050151 Iteration 2 RMS(Cart)= 0.00043229 RMS(Int)= 0.00010920 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31929 -0.02432 0.00000 -0.02625 -0.02625 2.29304 R2 2.09846 -0.00350 0.00000 -0.01063 -0.01063 2.08784 R3 2.91018 -0.01522 0.00000 -0.05261 -0.05261 2.85757 R4 2.02201 0.01450 0.00000 0.03853 0.03853 2.06054 R5 2.02201 0.01526 0.00000 0.04055 0.04055 2.06256 R6 2.02201 0.01597 0.00000 0.04244 0.04244 2.06445 A1 2.13323 -0.00763 0.00000 -0.04207 -0.04224 2.09098 A2 2.13323 0.00545 0.00000 0.02430 0.02412 2.15735 A3 2.01673 0.00219 0.00000 0.01777 0.01759 2.03432 A4 1.91063 0.00333 0.00000 0.02573 0.02568 1.93631 A5 1.91063 -0.00067 0.00000 -0.00491 -0.00509 1.90554 A6 1.91063 -0.00163 0.00000 -0.01458 -0.01465 1.89598 A7 1.91063 0.00033 0.00000 0.01121 0.01106 1.92169 A8 1.91063 -0.00055 0.00000 -0.00170 -0.00164 1.90899 A9 1.91063 -0.00080 0.00000 -0.01576 -0.01598 1.89466 D1 -2.99237 -0.00050 0.00000 0.00129 0.00121 -2.99116 D2 -0.89798 0.00153 0.00000 0.02778 0.02775 -0.87023 D3 1.19642 -0.00086 0.00000 -0.00345 -0.00334 1.19308 D4 0.14926 -0.00027 0.00000 0.03629 0.03620 0.18546 D5 2.24365 0.00175 0.00000 0.06277 0.06274 2.30640 D6 -1.94514 -0.00064 0.00000 0.03154 0.03165 -1.91348 Item Value Threshold Converged? Maximum Force 0.024317 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.050105 0.001800 NO RMS Displacement 0.026635 0.001200 NO Predicted change in Energy=-2.079267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379686 0.085197 -0.009377 2 8 0 1.583516 0.110347 -0.159575 3 1 0 -0.171250 1.026120 0.168929 4 6 0 -0.436924 -1.187501 -0.005806 5 1 0 -1.504492 -0.965582 -0.007781 6 1 0 -0.175980 -1.783434 -0.882196 7 1 0 -0.187341 -1.759824 0.890645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213424 0.000000 3 H 1.104835 2.006429 0.000000 4 C 1.512160 2.406290 2.236344 0.000000 5 H 2.157376 3.273600 2.403256 1.090392 0.000000 6 H 2.135968 2.684104 2.999747 1.091461 1.788414 7 H 2.129710 2.781445 2.877954 1.092460 1.781257 6 7 6 H 0.000000 7 H 1.773034 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 55.9872377 10.1509363 9.0819044 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5309832702 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.379686 0.085197 -0.009377 2 O 2 1.750 1.100 1.583516 0.110347 -0.159575 3 H 3 1.443 1.100 -0.171250 1.026120 0.168929 4 C 4 1.926 1.100 -0.436924 -1.187501 -0.005806 5 H 5 1.443 1.100 -1.504492 -0.965582 -0.007781 6 H 6 1.443 1.100 -0.175980 -1.783434 -0.882196 7 H 7 1.443 1.100 -0.187341 -1.759824 0.890645 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13214460. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.887003118 A.U. after 10 cycles Convg = 0.2913D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306967 -0.004711196 0.003413269 2 8 -0.000517452 0.000422135 -0.001394925 3 1 -0.000548492 0.001255668 -0.000524582 4 6 0.001317194 0.007122502 -0.002800130 5 1 -0.000054283 -0.001018789 0.000227220 6 1 0.000122035 -0.001907354 0.000298687 7 1 -0.000012035 -0.001162967 0.000780460 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122502 RMS 0.002242306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003297981 RMS 0.001138267 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.19D-03 DEPred=-2.08D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1881D-01 Trust test= 1.05D+00 RLast= 1.40D-01 DXMaxT set to 4.19D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00253 0.06941 0.07305 0.15373 Eigenvalues --- 0.16000 0.16000 0.16426 0.21969 0.26513 Eigenvalues --- 0.32705 0.36846 0.37230 0.38145 0.92928 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19103785D-03 EMin= 2.31542003D-03 Quartic linear search produced a step of 0.08213. Maximum step size ( 0.419) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.05128399 RMS(Int)= 0.01033251 Iteration 2 RMS(Cart)= 0.00737319 RMS(Int)= 0.00538938 Iteration 3 RMS(Cart)= 0.00006428 RMS(Int)= 0.00538884 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00538884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29304 -0.00033 -0.00216 -0.00476 -0.00692 2.28612 R2 2.08784 0.00126 -0.00087 0.00140 0.00052 2.08836 R3 2.85757 -0.00330 -0.00432 -0.01843 -0.02275 2.83482 R4 2.06054 -0.00015 0.00316 0.00618 0.00934 2.06989 R5 2.06256 0.00083 0.00333 0.00871 0.01204 2.07460 R6 2.06445 0.00125 0.00349 0.00995 0.01344 2.07789 A1 2.09098 -0.00038 -0.00347 -0.00522 -0.02322 2.06776 A2 2.15735 0.00034 0.00198 0.00766 -0.00430 2.15305 A3 2.03432 0.00008 0.00144 0.00720 -0.00538 2.02894 A4 1.93631 0.00124 0.00211 0.01204 0.01407 1.95038 A5 1.90554 0.00168 -0.00042 0.00836 0.00784 1.91339 A6 1.89598 0.00013 -0.00120 -0.00374 -0.00494 1.89104 A7 1.92169 -0.00076 0.00091 0.00163 0.00238 1.92407 A8 1.90899 -0.00089 -0.00013 -0.00600 -0.00611 1.90288 A9 1.89466 -0.00144 -0.00131 -0.01291 -0.01423 1.88042 D1 -2.99116 0.00054 0.00010 0.21246 0.21135 -2.77981 D2 -0.87023 0.00150 0.00228 0.22777 0.22897 -0.64125 D3 1.19308 0.00079 -0.00027 0.21487 0.21347 1.40655 D4 0.18546 -0.00086 0.00297 -0.10744 -0.10340 0.08206 D5 2.30640 0.00010 0.00515 -0.09213 -0.08578 2.22062 D6 -1.91348 -0.00060 0.00260 -0.10504 -0.10128 -2.01477 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.155800 0.001800 NO RMS Displacement 0.055772 0.001200 NO Predicted change in Energy=-6.445064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391587 0.072383 0.073069 2 8 0 1.560150 0.116710 -0.236811 3 1 0 -0.167184 1.021972 0.158662 4 6 0 -0.433073 -1.178870 0.004772 5 1 0 -1.505056 -0.956928 -0.032047 6 1 0 -0.136881 -1.768325 -0.872752 7 1 0 -0.222328 -1.781619 0.899945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209764 0.000000 3 H 1.105111 1.989869 0.000000 4 C 1.500120 2.389524 2.222180 0.000000 5 H 2.160506 3.254245 2.396313 1.095336 0.000000 6 H 2.135898 2.614898 2.974977 1.097832 1.799181 7 H 2.120835 2.841320 2.900459 1.099571 1.787209 6 7 6 H 0.000000 7 H 1.774805 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.0763706 10.2627861 9.1886890 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7656948534 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.391587 0.072383 0.073069 2 O 2 1.750 1.100 1.560150 0.116710 -0.236811 3 H 3 1.443 1.100 -0.167184 1.021972 0.158662 4 C 4 1.926 1.100 -0.433073 -1.178870 0.004772 5 H 5 1.443 1.100 -1.505056 -0.956928 -0.032047 6 H 6 1.443 1.100 -0.136881 -1.768325 -0.872752 7 H 7 1.443 1.100 -0.222328 -1.781619 0.899945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13216230. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -153.883822577 A.U. after 10 cycles Convg = 0.9602D-08 -V/T = 2.0040 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011346947 0.005061559 -0.032209571 2 8 0.011165600 -0.001424829 0.008928043 3 1 -0.000113453 0.001120767 0.012542095 4 6 -0.000152633 -0.005744849 0.008486890 5 1 0.003434200 -0.000437153 0.001008406 6 1 -0.000198178 0.002091408 0.003332810 7 1 -0.002788589 -0.000666904 -0.002088673 ------------------------------------------------------------------- Cartesian Forces: Max 0.032209571 RMS 0.009005218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008444890 RMS 0.004857169 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.18D-03 DEPred=-6.45D-04 R=-4.93D+00 Trust test=-4.93D+00 RLast= 4.16D-01 DXMaxT set to 2.09D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.88534. Iteration 1 RMS(Cart)= 0.04957737 RMS(Int)= 0.00428367 Iteration 2 RMS(Cart)= 0.00429883 RMS(Int)= 0.00054172 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00054166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00844 0.00612 0.00000 0.00612 2.29225 R2 2.08836 0.00199 -0.00046 0.00000 -0.00046 2.08789 R3 2.83482 0.00332 0.02014 0.00000 0.02014 2.85496 R4 2.06989 -0.00348 -0.00827 0.00000 -0.00827 2.06161 R5 2.07460 -0.00384 -0.01066 0.00000 -0.01066 2.06394 R6 2.07789 -0.00187 -0.01190 0.00000 -0.01190 2.06599 A1 2.06776 0.00015 0.02056 0.00000 0.02199 2.08975 A2 2.15305 0.00209 0.00381 0.00000 0.00524 2.15829 A3 2.02894 0.00145 0.00476 0.00000 0.00620 2.03514 A4 1.95038 -0.00111 -0.01245 0.00000 -0.01245 1.93793 A5 1.91339 -0.00115 -0.00694 0.00000 -0.00694 1.90645 A6 1.89104 0.00452 0.00437 0.00000 0.00437 1.89542 A7 1.92407 0.00089 -0.00210 0.00000 -0.00209 1.92198 A8 1.90288 -0.00194 0.00541 0.00000 0.00541 1.90829 A9 1.88042 -0.00115 0.01260 0.00000 0.01260 1.89302 D1 -2.77981 -0.00727 -0.18712 0.00000 -0.18711 -2.96692 D2 -0.64125 -0.00771 -0.20272 0.00000 -0.20272 -0.84398 D3 1.40655 -0.00713 -0.18899 0.00000 -0.18899 1.21756 D4 0.08206 0.00785 0.09154 0.00000 0.09155 0.17361 D5 2.22062 0.00741 0.07594 0.00000 0.07594 2.29655 D6 -2.01477 0.00798 0.08967 0.00000 0.08967 -1.92510 Item Value Threshold Converged? Maximum Force 0.008445 0.000450 NO RMS Force 0.004857 0.000300 NO Maximum Displacement 0.137799 0.001800 NO RMS Displacement 0.049417 0.001200 NO Predicted change in Energy=-8.319779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380776 0.083794 0.000149 2 8 0 1.581674 0.111251 -0.168585 3 1 0 -0.170721 1.026375 0.167845 4 6 0 -0.436678 -1.186717 -0.004606 5 1 0 -1.504865 -0.965061 -0.010554 6 1 0 -0.171546 -1.781809 -0.881220 7 1 0 -0.191425 -1.762511 0.891811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213004 0.000000 3 H 1.104866 2.005374 0.000000 4 C 1.510779 2.405276 2.235676 0.000000 5 H 2.157743 3.272635 2.403660 1.090959 0.000000 6 H 2.135965 2.676808 2.997738 1.092191 1.789658 7 H 2.128690 2.789140 2.881396 1.093276 1.781941 6 7 6 H 0.000000 7 H 1.773248 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.0402804 10.1578170 9.0886366 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5504651224 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.380776 0.083794 0.000149 2 O 2 1.750 1.100 1.581674 0.111251 -0.168585 3 H 3 1.443 1.100 -0.170721 1.026375 0.167845 4 C 4 1.925 1.100 -0.436678 -1.186717 -0.004606 5 H 5 1.443 1.100 -1.504865 -0.965061 -0.010554 6 H 6 1.443 1.100 -0.171546 -1.781809 -0.881220 7 H 7 1.443 1.100 -0.191425 -1.762511 0.891811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13214460. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.887056415 A.U. after 10 cycles Convg = 0.8334D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299296 -0.003565667 -0.000818038 2 8 0.000443590 0.000147909 -0.000056220 3 1 -0.000485210 0.001053640 0.000940363 4 6 0.001208394 0.005860962 -0.001465722 5 1 0.000352980 -0.000964815 0.000302860 6 1 0.000113270 -0.001425705 0.000643829 7 1 -0.000333728 -0.001106324 0.000452927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860962 RMS 0.001699161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002713465 RMS 0.000930190 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.04969 0.06800 0.07293 0.14887 Eigenvalues --- 0.15994 0.16295 0.16513 0.21895 0.26015 Eigenvalues --- 0.32541 0.36892 0.37250 0.38037 0.92702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89153443D-04 EMin= 2.14708413D-03 Quartic linear search produced a step of -0.00211. Maximum step size ( 0.209) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.03883099 RMS(Int)= 0.00087562 Iteration 2 RMS(Cart)= 0.00090808 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29225 0.00045 0.00000 -0.00041 -0.00041 2.29184 R2 2.08789 0.00128 0.00000 0.00376 0.00376 2.09165 R3 2.85496 -0.00271 0.00001 -0.01166 -0.01165 2.84331 R4 2.06161 -0.00054 0.00000 -0.00028 -0.00028 2.06133 R5 2.06394 0.00029 0.00000 0.00219 0.00218 2.06613 R6 2.06599 0.00088 0.00000 0.00372 0.00372 2.06971 A1 2.08975 -0.00015 0.00000 -0.00163 -0.00163 2.08812 A2 2.15829 0.00017 0.00000 0.00065 0.00064 2.15893 A3 2.03514 -0.00003 0.00000 0.00098 0.00097 2.03611 A4 1.93793 0.00100 0.00000 0.00896 0.00890 1.94683 A5 1.90645 0.00131 0.00000 0.00961 0.00956 1.91601 A6 1.89542 0.00062 0.00000 0.00056 0.00056 1.89598 A7 1.92198 -0.00057 0.00000 0.00039 0.00030 1.92228 A8 1.90829 -0.00101 0.00000 -0.00758 -0.00758 1.90071 A9 1.89302 -0.00139 0.00000 -0.01246 -0.01246 1.88057 D1 -2.96692 -0.00034 -0.00005 0.07549 0.07540 -2.89152 D2 -0.84398 0.00046 -0.00006 0.08818 0.08816 -0.75582 D3 1.21756 -0.00011 -0.00005 0.07898 0.07893 1.29649 D4 0.17361 0.00013 0.00002 0.08310 0.08309 0.25670 D5 2.29655 0.00093 0.00002 0.09579 0.09585 2.39241 D6 -1.92510 0.00036 0.00002 0.08660 0.08662 -1.83848 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.102614 0.001800 NO RMS Displacement 0.038820 0.001200 NO Predicted change in Energy=-1.438715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380050 0.083169 -0.001030 2 8 0 1.573202 0.115383 -0.215989 3 1 0 -0.161510 1.022336 0.222146 4 6 0 -0.435750 -1.181057 -0.008896 5 1 0 -1.504931 -0.967656 -0.043260 6 1 0 -0.148162 -1.801664 -0.861860 7 1 0 -0.215683 -1.745189 0.903728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212789 0.000000 3 H 1.106856 2.005930 0.000000 4 C 1.504613 2.399903 2.232382 0.000000 5 H 2.158512 3.267677 2.415634 1.090811 0.000000 6 H 2.138371 2.656184 3.024934 1.093347 1.790669 7 H 2.125177 2.813468 2.850734 1.095243 1.778624 6 7 6 H 0.000000 7 H 1.767780 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.1312109 10.1936483 9.1159624 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6199569920 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.380050 0.083169 -0.001030 2 O 2 1.750 1.100 1.573202 0.115383 -0.215989 3 H 3 1.443 1.100 -0.161510 1.022336 0.222146 4 C 4 1.925 1.100 -0.435750 -1.181057 -0.008896 5 H 5 1.443 1.100 -1.504931 -0.967656 -0.043260 6 H 6 1.443 1.100 -0.148162 -1.801664 -0.861860 7 H 7 1.443 1.100 -0.215683 -1.745189 0.903728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13221090. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.887268545 A.U. after 10 cycles Convg = 0.3847D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267415 -0.000812164 -0.000107172 2 8 0.001205690 0.000274706 -0.000480486 3 1 -0.000106321 -0.000026219 0.000787600 4 6 0.000384983 0.000952449 -0.001882104 5 1 0.000297587 -0.000225125 0.000364201 6 1 0.000062513 -0.000270103 0.000905294 7 1 -0.000577036 0.000106455 0.000412666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882104 RMS 0.000722111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001278085 RMS 0.000486975 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.12D-04 DEPred=-1.44D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 3.5218D-01 6.2812D-01 Trust test= 1.47D+00 RLast= 2.09D-01 DXMaxT set to 3.52D-01 Eigenvalues --- 0.00014 0.04916 0.06416 0.08106 0.15996 Eigenvalues --- 0.16088 0.16462 0.19286 0.21768 0.31577 Eigenvalues --- 0.35792 0.37089 0.37774 0.61141 1.04784 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.81374098D-05. DIIS coeffs: 7.92510 -6.92510 Maximum step size ( 0.352) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.06532799 RMS(Int)= 0.00243011 Iteration 2 RMS(Cart)= 0.00256009 RMS(Int)= 0.00006816 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00006810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29184 0.00128 -0.00015 -0.00037 -0.00053 2.29131 R2 2.09165 0.00019 0.00141 0.00268 0.00409 2.09574 R3 2.84331 -0.00056 -0.00437 -0.01048 -0.01486 2.82845 R4 2.06133 -0.00035 -0.00010 0.00035 0.00024 2.06158 R5 2.06613 -0.00054 0.00082 0.00198 0.00280 2.06892 R6 2.06971 0.00017 0.00140 0.00386 0.00525 2.07496 A1 2.08812 -0.00003 -0.00061 -0.00196 -0.00258 2.08554 A2 2.15893 0.00044 0.00024 0.00158 0.00182 2.16075 A3 2.03611 -0.00041 0.00036 0.00038 0.00074 2.03686 A4 1.94683 0.00010 0.00334 0.00725 0.01048 1.95731 A5 1.91601 0.00071 0.00359 0.00940 0.01288 1.92889 A6 1.89598 -0.00006 0.00021 -0.00108 -0.00085 1.89513 A7 1.92228 0.00005 0.00011 0.00173 0.00163 1.92391 A8 1.90071 -0.00054 -0.00285 -0.00816 -0.01100 1.88971 A9 1.88057 -0.00028 -0.00468 -0.00997 -0.01463 1.86594 D1 -2.89152 -0.00024 0.02830 0.10483 0.13305 -2.75847 D2 -0.75582 0.00038 0.03310 0.11846 0.15165 -0.60417 D3 1.29649 0.00041 0.02963 0.11117 0.14080 1.43729 D4 0.25670 0.00004 0.03119 0.10437 0.13548 0.39217 D5 2.39241 0.00066 0.03598 0.11800 0.15407 2.54648 D6 -1.83848 0.00070 0.03252 0.11071 0.14323 -1.69525 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.166645 0.001800 NO RMS Displacement 0.065289 0.001200 NO Predicted change in Energy=-3.112202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379773 0.081633 -0.000544 2 8 0 1.554777 0.127477 -0.296251 3 1 0 -0.141616 1.009768 0.310331 4 6 0 -0.434232 -1.174330 -0.015436 5 1 0 -1.502807 -0.970874 -0.098514 6 1 0 -0.109778 -1.832264 -0.828147 7 1 0 -0.258902 -1.716089 0.923400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212509 0.000000 3 H 1.109020 2.006023 0.000000 4 C 1.496752 2.393682 2.227561 0.000000 5 H 2.159044 3.254887 2.437814 1.090939 0.000000 6 H 2.141865 2.625689 3.061746 1.094828 1.793010 7 H 2.119759 2.859320 2.796409 1.098024 1.773965 6 7 6 H 0.000000 7 H 1.761718 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.3017594 10.2336799 9.1480740 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7059961057 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.379773 0.081633 -0.000544 2 O 2 1.750 1.100 1.554777 0.127477 -0.296251 3 H 3 1.443 1.100 -0.141616 1.009768 0.310331 4 C 4 1.925 1.100 -0.434232 -1.174330 -0.015436 5 H 5 1.443 1.100 -1.502807 -0.970874 -0.098514 6 H 6 1.443 1.100 -0.109778 -1.832264 -0.828147 7 H 7 1.443 1.100 -0.258902 -1.716089 0.923400 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13228404. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.887574981 A.U. after 10 cycles Convg = 0.6822D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260829 0.002520370 0.000004001 2 8 0.002268110 0.000418467 -0.000815317 3 1 0.000187093 -0.001305020 0.000763548 4 6 -0.000306011 -0.005447046 -0.001714446 5 1 0.000288941 0.000729538 0.000446723 6 1 -0.000131105 0.001408075 0.001081059 7 1 -0.001046198 0.001675617 0.000234432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447046 RMS 0.001645941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002411816 RMS 0.001054257 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -3.06D-04 DEPred=-3.11D-04 R= 9.85D-01 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.9229D-01 1.0565D+00 Trust test= 9.85D-01 RLast= 3.52D-01 DXMaxT set to 5.92D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.03904 0.06299 0.08368 0.16005 Eigenvalues --- 0.16061 0.16321 0.20266 0.21894 0.31747 Eigenvalues --- 0.36049 0.37101 0.37759 0.81206 1.38472 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.72120200D-04 EMin= 1.77370082D-04 Quartic linear search produced a step of 1.40071. Iteration 1 RMS(Cart)= 0.09144752 RMS(Int)= 0.07762502 Iteration 2 RMS(Cart)= 0.06629831 RMS(Int)= 0.00268103 Iteration 3 RMS(Cart)= 0.00266931 RMS(Int)= 0.00038956 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00038955 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29131 0.00241 -0.00074 0.00144 0.00070 2.29201 R2 2.09574 -0.00097 0.00573 0.00307 0.00880 2.10454 R3 2.82845 0.00202 -0.02081 -0.01115 -0.03195 2.79650 R4 2.06158 -0.00018 0.00034 -0.00069 -0.00035 2.06123 R5 2.06892 -0.00169 0.00392 -0.00061 0.00331 2.07223 R6 2.07496 -0.00079 0.00736 0.00347 0.01083 2.08579 A1 2.08554 0.00021 -0.00361 -0.00017 -0.00392 2.08162 A2 2.16075 0.00086 0.00255 0.00465 0.00706 2.16782 A3 2.03686 -0.00108 0.00104 -0.00470 -0.00381 2.03305 A4 1.95731 -0.00112 0.01468 0.00420 0.01821 1.97552 A5 1.92889 -0.00011 0.01804 0.01546 0.03283 1.96172 A6 1.89513 -0.00072 -0.00120 -0.00390 -0.00501 1.89011 A7 1.92391 0.00086 0.00229 0.00521 0.00633 1.93023 A8 1.88971 -0.00006 -0.01541 -0.01638 -0.03172 1.85799 A9 1.86594 0.00123 -0.02049 -0.00599 -0.02639 1.83955 D1 -2.75847 -0.00030 0.18636 0.11439 0.30031 -2.45817 D2 -0.60417 -0.00007 0.21241 0.13551 0.34840 -0.25577 D3 1.43729 0.00093 0.19722 0.13474 0.33195 1.76924 D4 0.39217 0.00014 0.18976 0.14268 0.33198 0.72416 D5 2.54648 0.00037 0.21581 0.16380 0.38007 2.92655 D6 -1.69525 0.00137 0.20062 0.16302 0.36363 -1.33162 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.384852 0.001800 NO RMS Displacement 0.156501 0.001200 NO Predicted change in Energy=-6.724596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378740 0.078463 -0.006997 2 8 0 1.493909 0.176766 -0.473696 3 1 0 -0.072513 0.953230 0.513986 4 6 0 -0.428356 -1.161603 -0.034664 5 1 0 -1.486714 -0.981033 -0.227069 6 1 0 -0.029879 -1.903926 -0.736556 7 1 0 -0.367971 -1.636575 0.959835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212878 0.000000 3 H 1.113674 2.008007 0.000000 4 C 1.479842 2.383083 2.213631 0.000000 5 H 2.156591 3.207092 2.508088 1.090755 0.000000 6 H 2.151532 2.592354 3.119137 1.096577 1.798243 7 H 2.105634 2.968133 2.644460 1.103753 1.757857 6 7 6 H 0.000000 7 H 1.750293 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.8764379 10.2916470 9.2017155 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8643695725 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.378740 0.078463 -0.006997 2 O 2 1.750 1.100 1.493909 0.176766 -0.473696 3 H 3 1.443 1.100 -0.072513 0.953230 0.513986 4 C 4 1.925 1.100 -0.428356 -1.161603 -0.034664 5 H 5 1.443 1.100 -1.486714 -0.981033 -0.227069 6 H 6 1.443 1.100 -0.029879 -1.903926 -0.736556 7 H 7 1.443 1.100 -0.367971 -1.636575 0.959835 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13221244. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.887954382 A.U. after 11 cycles Convg = 0.5731D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001889208 0.008501326 0.003024971 2 8 0.002551037 0.001089177 -0.002018233 3 1 0.000159615 -0.003265465 -0.001651959 4 6 -0.002075260 -0.018706099 0.002710847 5 1 -0.000373604 0.002724289 -0.000449129 6 1 -0.000670987 0.005086074 -0.000734306 7 1 -0.001480010 0.004570699 -0.000882190 ------------------------------------------------------------------- Cartesian Forces: Max 0.018706099 RMS 0.005024849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007796765 RMS 0.002871437 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-04 DEPred=-6.72D-04 R= 5.64D-01 SS= 1.41D+00 RLast= 8.44D-01 DXNew= 9.9611D-01 2.5334D+00 Trust test= 5.64D-01 RLast= 8.44D-01 DXMaxT set to 9.96D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.03823 0.05936 0.08150 0.15911 Eigenvalues --- 0.16017 0.16350 0.20284 0.21629 0.31795 Eigenvalues --- 0.36027 0.37023 0.37683 0.82974 1.32653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56678005D-04 EMin= 1.18732634D-03 Quartic linear search produced a step of -0.14853. Iteration 1 RMS(Cart)= 0.00628683 RMS(Int)= 0.00004951 Iteration 2 RMS(Cart)= 0.00004037 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29201 0.00321 -0.00010 0.00069 0.00058 2.29259 R2 2.10454 -0.00340 -0.00131 0.00069 -0.00061 2.10393 R3 2.79650 0.00780 0.00475 -0.00086 0.00388 2.80038 R4 2.06123 0.00089 0.00005 0.00071 0.00076 2.06199 R5 2.07223 -0.00322 -0.00049 -0.00074 -0.00124 2.07099 R6 2.08579 -0.00284 -0.00161 0.00043 -0.00118 2.08461 A1 2.08162 0.00050 0.00058 -0.00032 0.00026 2.08188 A2 2.16782 0.00177 -0.00105 0.00465 0.00360 2.17141 A3 2.03305 -0.00224 0.00057 -0.00405 -0.00349 2.02956 A4 1.97552 -0.00349 -0.00271 -0.00364 -0.00629 1.96923 A5 1.96172 -0.00244 -0.00488 0.00092 -0.00392 1.95780 A6 1.89011 -0.00154 0.00074 0.00476 0.00549 1.89561 A7 1.93023 0.00214 -0.00094 -0.00330 -0.00416 1.92608 A8 1.85799 0.00133 0.00471 -0.00511 -0.00039 1.85759 A9 1.83955 0.00474 0.00392 0.00708 0.01098 1.85053 D1 -2.45817 0.00085 -0.04460 0.04874 0.00416 -2.45400 D2 -0.25577 -0.00114 -0.05175 0.04200 -0.00979 -0.26556 D3 1.76924 0.00231 -0.04931 0.05413 0.00483 1.77407 D4 0.72416 -0.00007 -0.04931 0.04081 -0.00847 0.71569 D5 2.92655 -0.00205 -0.05645 0.03407 -0.02242 2.90413 D6 -1.33162 0.00139 -0.05401 0.04620 -0.00780 -1.33943 Item Value Threshold Converged? Maximum Force 0.007797 0.000450 NO RMS Force 0.002871 0.000300 NO Maximum Displacement 0.013132 0.001800 NO RMS Displacement 0.006294 0.001200 NO Predicted change in Energy=-9.301136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381706 0.077004 -0.004984 2 8 0 1.496044 0.179594 -0.473544 3 1 0 -0.076516 0.953028 0.507037 4 6 0 -0.426492 -1.164842 -0.030522 5 1 0 -1.483843 -0.977901 -0.224659 6 1 0 -0.032585 -1.900153 -0.741299 7 1 0 -0.371099 -1.641409 0.962809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213187 0.000000 3 H 1.113351 2.008154 0.000000 4 C 1.481897 2.387451 2.212878 0.000000 5 H 2.154380 3.206473 2.498887 1.091159 0.000000 6 H 2.150104 2.594947 3.114629 1.095923 1.795443 7 H 2.110991 2.977480 2.650587 1.103128 1.757419 6 7 6 H 0.000000 7 H 1.756567 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.0227515 10.2572780 9.1794127 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8179508239 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.381706 0.077004 -0.004984 2 O 2 1.750 1.100 1.496044 0.179594 -0.473544 3 H 3 1.443 1.100 -0.076516 0.953028 0.507037 4 C 4 1.925 1.100 -0.426492 -1.164842 -0.030522 5 H 5 1.443 1.100 -1.483843 -0.977901 -0.224659 6 H 6 1.443 1.100 -0.032585 -1.900153 -0.741299 7 H 7 1.443 1.100 -0.371099 -1.641409 0.962809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=13222868. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888113609 A.U. after 9 cycles Convg = 0.2915D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195897 0.008420100 0.002314595 2 8 0.001837317 0.000467062 -0.001485599 3 1 0.000495956 -0.003112576 -0.001145000 4 6 -0.001906528 -0.016894265 0.001820429 5 1 -0.000262262 0.002678864 -0.000301081 6 1 -0.000354932 0.004224212 -0.000202158 7 1 -0.001005447 0.004216603 -0.001001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.016894265 RMS 0.004536813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006758365 RMS 0.002485242 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.59D-04 DEPred=-9.30D-05 R= 1.71D+00 SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.6752D+00 9.6722D-02 Trust test= 1.71D+00 RLast= 3.22D-02 DXMaxT set to 9.96D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.04225 0.05166 0.06184 0.15569 Eigenvalues --- 0.16162 0.16406 0.18976 0.22812 0.30813 Eigenvalues --- 0.35833 0.37072 0.37604 0.41789 0.93568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.71058082D-04 EMin= 1.32072885D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08494309 RMS(Int)= 0.00676398 Iteration 2 RMS(Cart)= 0.00619444 RMS(Int)= 0.00023459 Iteration 3 RMS(Cart)= 0.00003156 RMS(Int)= 0.00023199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29259 0.00230 0.00117 0.00066 0.00183 2.29442 R2 2.10393 -0.00318 -0.00122 0.00020 -0.00103 2.10290 R3 2.80038 0.00676 0.00777 -0.00168 0.00609 2.80647 R4 2.06199 0.00077 0.00153 0.00346 0.00499 2.06698 R5 2.07099 -0.00283 -0.00247 -0.00295 -0.00543 2.06557 R6 2.08461 -0.00277 -0.00236 -0.00175 -0.00411 2.08050 A1 2.08188 0.00068 0.00052 0.00193 0.00232 2.08419 A2 2.17141 0.00087 0.00720 0.00886 0.01593 2.18734 A3 2.02956 -0.00155 -0.00698 -0.01081 -0.01792 2.01164 A4 1.96923 -0.00337 -0.01259 -0.01797 -0.03085 1.93838 A5 1.95780 -0.00189 -0.00784 0.00737 -0.00099 1.95681 A6 1.89561 -0.00178 0.01099 0.00624 0.01699 1.91260 A7 1.92608 0.00216 -0.00832 -0.00247 -0.01132 1.91475 A8 1.85759 0.00145 -0.00079 -0.01327 -0.01404 1.84355 A9 1.85053 0.00400 0.02196 0.02177 0.04328 1.89382 D1 -2.45400 0.00042 0.00833 0.19694 0.20506 -2.24895 D2 -0.26556 -0.00089 -0.01958 0.18521 0.16565 -0.09991 D3 1.77407 0.00180 0.00966 0.22015 0.22999 2.00406 D4 0.71569 0.00005 -0.01693 0.19763 0.18049 0.89618 D5 2.90413 -0.00126 -0.04484 0.18590 0.14108 3.04522 D6 -1.33943 0.00143 -0.01560 0.22084 0.20542 -1.13400 Item Value Threshold Converged? Maximum Force 0.006758 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.191786 0.001800 NO RMS Displacement 0.088357 0.001200 NO Predicted change in Energy=-4.035291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392155 0.069971 -0.002506 2 8 0 1.450792 0.230208 -0.575032 3 1 0 -0.036418 0.903517 0.597382 4 6 0 -0.414368 -1.176917 -0.021695 5 1 0 -1.453084 -0.969026 -0.294186 6 1 0 0.001900 -1.925881 -0.700324 7 1 0 -0.453763 -1.606549 0.991200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214156 0.000000 3 H 1.112807 2.009899 0.000000 4 C 1.485119 2.401042 2.203249 0.000000 5 H 2.137639 3.154288 2.511624 1.093801 0.000000 6 H 2.150041 2.600713 3.113038 1.093052 1.788154 7 H 2.124558 3.074750 2.574821 1.100951 1.748512 6 7 6 H 0.000000 7 H 1.780689 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.8095354 10.1480830 9.1121261 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7040213350 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.392155 0.069971 -0.002506 2 O 2 1.750 1.100 1.450792 0.230208 -0.575032 3 H 3 1.443 1.100 -0.036418 0.903517 0.597382 4 C 4 1.925 1.100 -0.414368 -1.176917 -0.021695 5 H 5 1.443 1.100 -1.453084 -0.969026 -0.294186 6 H 6 1.443 1.100 0.001900 -1.925881 -0.700324 7 H 7 1.443 1.100 -0.453763 -1.606549 0.991200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13214836. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -153.888657982 A.U. after 11 cycles Convg = 0.1743D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368729 0.008015696 0.002169028 2 8 -0.000403276 -0.001181831 -0.000240355 3 1 0.001128742 -0.002131353 -0.001070065 4 6 -0.002380125 -0.011895726 0.000717950 5 1 0.000096345 0.002414027 -0.000415517 6 1 0.000348602 0.001934374 0.000381155 7 1 0.000840983 0.002844813 -0.001542196 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895726 RMS 0.003426482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004553388 RMS 0.001799599 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -5.44D-04 DEPred=-4.04D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 1.6752D+00 1.4109D+00 Trust test= 1.35D+00 RLast= 4.70D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.04389 0.04591 0.06414 0.14995 Eigenvalues --- 0.16068 0.16629 0.17824 0.26029 0.28686 Eigenvalues --- 0.34389 0.36419 0.37574 0.37869 0.94470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.87991288D-04 EMin= 1.20337003D-03 Quartic linear search produced a step of 0.47987. Iteration 1 RMS(Cart)= 0.02718915 RMS(Int)= 0.00062440 Iteration 2 RMS(Cart)= 0.00056835 RMS(Int)= 0.00025516 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29442 -0.00039 0.00088 -0.00180 -0.00092 2.29350 R2 2.10290 -0.00261 -0.00049 -0.00654 -0.00703 2.09587 R3 2.80647 0.00455 0.00292 0.01598 0.01890 2.82537 R4 2.06698 0.00047 0.00240 0.00135 0.00375 2.07073 R5 2.06557 -0.00143 -0.00260 -0.00290 -0.00550 2.06007 R6 2.08050 -0.00256 -0.00197 -0.00925 -0.01123 2.06927 A1 2.08419 0.00099 0.00111 0.00533 0.00640 2.09060 A2 2.18734 -0.00180 0.00764 -0.01211 -0.00451 2.18283 A3 2.01164 0.00081 -0.00860 0.00676 -0.00188 2.00976 A4 1.93838 -0.00289 -0.01480 -0.02187 -0.03714 1.90125 A5 1.95681 -0.00070 -0.00048 -0.00616 -0.00716 1.94964 A6 1.91260 -0.00221 0.00815 -0.00726 0.00067 1.91327 A7 1.91475 0.00192 -0.00543 0.00521 -0.00096 1.91379 A8 1.84355 0.00205 -0.00674 0.01723 0.01035 1.85390 A9 1.89382 0.00208 0.02077 0.01504 0.03553 1.92935 D1 -2.24895 -0.00013 0.09840 -0.03509 0.06307 -2.18588 D2 -0.09991 -0.00026 0.07949 -0.04890 0.03078 -0.06913 D3 2.00406 0.00040 0.11037 -0.03890 0.07151 2.07557 D4 0.89618 0.00012 0.08661 -0.02898 0.05740 0.95358 D5 3.04522 -0.00002 0.06770 -0.04278 0.02511 3.07032 D6 -1.13400 0.00064 0.09858 -0.03279 0.06584 -1.06816 Item Value Threshold Converged? Maximum Force 0.004553 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.054759 0.001800 NO RMS Displacement 0.027268 0.001200 NO Predicted change in Energy=-2.132684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392781 0.069748 0.000250 2 8 0 1.431178 0.241775 -0.604009 3 1 0 -0.026142 0.888620 0.619944 4 6 0 -0.410195 -1.191374 -0.013357 5 1 0 -1.436555 -0.956120 -0.316644 6 1 0 0.012569 -1.931213 -0.693294 7 1 0 -0.476421 -1.596113 1.001949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213668 0.000000 3 H 1.109085 2.010038 0.000000 4 C 1.495120 2.406956 2.207927 0.000000 5 H 2.121156 3.121126 2.503903 1.095784 0.000000 6 H 2.151607 2.596594 3.110876 1.090139 1.786794 7 H 2.129321 3.097720 2.553933 1.095010 1.752180 6 7 6 H 0.000000 7 H 1.795899 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.4699248 10.1224214 9.0857247 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6384351842 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.392781 0.069748 0.000250 2 O 2 1.750 1.100 1.431178 0.241775 -0.604009 3 H 3 1.443 1.100 -0.026142 0.888620 0.619944 4 C 4 1.925 1.100 -0.410195 -1.191374 -0.013357 5 H 5 1.443 1.100 -1.436555 -0.956120 -0.316644 6 H 6 1.443 1.100 0.012569 -1.931213 -0.693294 7 H 7 1.443 1.100 -0.476421 -1.596113 1.001949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13211328. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888867579 A.U. after 9 cycles Convg = 0.9062D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202531 0.001015367 0.001163723 2 8 -0.000234643 -0.000259929 -0.000098701 3 1 0.000614244 -0.000395174 -0.000170199 4 6 -0.001821578 -0.000514313 -0.002368668 5 1 0.000070573 0.000250559 0.000288539 6 1 0.000819065 -0.000282558 0.000897014 7 1 0.000754869 0.000186047 0.000288291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368668 RMS 0.000836893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001200066 RMS 0.000504164 Search for a local minimum. Step number 10 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.10D-04 DEPred=-2.13D-04 R= 9.83D-01 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.3729D+00 4.4237D-01 Trust test= 9.83D-01 RLast= 1.47D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.04390 0.06529 0.06626 0.14279 Eigenvalues --- 0.15973 0.16568 0.16837 0.24663 0.28164 Eigenvalues --- 0.33014 0.36495 0.37597 0.37808 0.94440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.58663231D-05 EMin= 1.07758354D-03 Quartic linear search produced a step of -0.00665. Iteration 1 RMS(Cart)= 0.03179321 RMS(Int)= 0.00057005 Iteration 2 RMS(Cart)= 0.00060868 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29350 -0.00019 0.00001 -0.00004 -0.00003 2.29347 R2 2.09587 -0.00062 0.00005 -0.00116 -0.00111 2.09475 R3 2.82537 0.00041 -0.00013 0.00023 0.00010 2.82547 R4 2.07073 -0.00009 -0.00002 0.00082 0.00079 2.07153 R5 2.06007 -0.00005 0.00004 -0.00031 -0.00027 2.05979 R6 2.06927 0.00016 0.00007 0.00076 0.00084 2.07011 A1 2.09060 0.00002 -0.00004 -0.00098 -0.00103 2.08956 A2 2.18283 -0.00065 0.00003 0.00041 0.00044 2.18327 A3 2.00976 0.00063 0.00001 0.00056 0.00057 2.01033 A4 1.90125 0.00017 0.00025 0.00002 0.00026 1.90151 A5 1.94964 -0.00008 0.00005 0.00018 0.00022 1.94986 A6 1.91327 -0.00120 0.00000 -0.00565 -0.00567 1.90760 A7 1.91379 0.00077 0.00001 0.00591 0.00592 1.91971 A8 1.85390 0.00050 -0.00007 -0.00046 -0.00054 1.85336 A9 1.92935 -0.00011 -0.00024 0.00000 -0.00024 1.92911 D1 -2.18588 -0.00026 -0.00042 0.06928 0.06886 -2.11701 D2 -0.06913 0.00076 -0.00020 0.07682 0.07661 0.00749 D3 2.07557 -0.00028 -0.00048 0.07296 0.07249 2.14805 D4 0.95358 -0.00014 -0.00038 0.06369 0.06331 1.01688 D5 3.07032 0.00089 -0.00017 0.07123 0.07106 3.14138 D6 -1.06816 -0.00016 -0.00044 0.06737 0.06693 -1.00124 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.064242 0.001800 NO RMS Displacement 0.031793 0.001200 NO Predicted change in Energy=-3.905525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393660 0.068209 0.002094 2 8 0 1.409169 0.256492 -0.635272 3 1 0 -0.003129 0.872211 0.653940 4 6 0 -0.411076 -1.191806 -0.015557 5 1 0 -1.430927 -0.958258 -0.342702 6 1 0 0.028523 -1.941995 -0.672869 7 1 0 -0.499004 -1.579531 1.005205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213650 0.000000 3 H 1.108496 2.008921 0.000000 4 C 1.495175 2.407261 2.207897 0.000000 5 H 2.121706 3.102799 2.526365 1.096205 0.000000 6 H 2.151702 2.596333 3.111459 1.089996 1.790739 7 H 2.125588 3.115007 2.525929 1.095453 1.752517 6 7 6 H 0.000000 7 H 1.795995 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.4852342 10.1224671 9.0858424 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6401790968 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.393660 0.068209 0.002094 2 O 2 1.750 1.100 1.409169 0.256492 -0.635272 3 H 3 1.443 1.100 -0.003129 0.872211 0.653940 4 C 4 1.925 1.100 -0.411076 -1.191806 -0.015557 5 H 5 1.443 1.100 -1.430927 -0.958258 -0.342702 6 H 6 1.443 1.100 0.028523 -1.941995 -0.672869 7 H 7 1.443 1.100 -0.499004 -1.579531 1.005205 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=13221030. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888908249 A.U. after 9 cycles Convg = 0.8575D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565124 0.001201995 0.000181211 2 8 0.000079011 -0.000452109 0.000060588 3 1 0.000340042 -0.000212614 0.000008740 4 6 -0.000914631 -0.000592328 -0.000495678 5 1 0.000359449 0.000184109 0.000031525 6 1 0.000247320 -0.000077605 0.000342022 7 1 0.000453933 -0.000051448 -0.000128409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201995 RMS 0.000446082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697185 RMS 0.000292942 Search for a local minimum. Step number 11 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.07D-05 DEPred=-3.91D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.3729D+00 5.1504D-01 Trust test= 1.04D+00 RLast= 1.72D-01 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00150 0.04471 0.05728 0.06767 0.12335 Eigenvalues --- 0.15703 0.16488 0.16719 0.22745 0.28224 Eigenvalues --- 0.32545 0.36522 0.37605 0.37895 0.94414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.06533728D-06. DIIS coeffs: 1.06917 -0.06917 Iteration 1 RMS(Cart)= 0.00413669 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29347 -0.00003 0.00000 0.00011 0.00011 2.29357 R2 2.09475 -0.00027 -0.00008 -0.00122 -0.00130 2.09346 R3 2.82547 0.00038 0.00001 0.00259 0.00259 2.82807 R4 2.07153 -0.00030 0.00005 -0.00109 -0.00103 2.07049 R5 2.05979 -0.00006 -0.00002 -0.00028 -0.00030 2.05950 R6 2.07011 -0.00014 0.00006 -0.00047 -0.00041 2.06969 A1 2.08956 0.00021 -0.00007 0.00068 0.00061 2.09017 A2 2.18327 -0.00070 0.00003 -0.00340 -0.00337 2.17989 A3 2.01033 0.00049 0.00004 0.00276 0.00279 2.01312 A4 1.90151 -0.00021 0.00002 0.00075 0.00077 1.90228 A5 1.94986 -0.00003 0.00002 -0.00200 -0.00200 1.94786 A6 1.90760 -0.00027 -0.00039 -0.00335 -0.00375 1.90385 A7 1.91971 0.00031 0.00041 0.00354 0.00394 1.92365 A8 1.85336 0.00038 -0.00004 0.00473 0.00470 1.85806 A9 1.92911 -0.00016 -0.00002 -0.00331 -0.00335 1.92576 D1 -2.11701 -0.00016 0.00476 -0.01435 -0.00959 -2.12660 D2 0.00749 0.00006 0.00530 -0.01070 -0.00540 0.00208 D3 2.14805 -0.00035 0.00501 -0.01858 -0.01356 2.13450 D4 1.01688 0.00015 0.00438 -0.00765 -0.00327 1.01361 D5 3.14138 0.00038 0.00492 -0.00399 0.00091 -3.14089 D6 -1.00124 -0.00003 0.00463 -0.01187 -0.00724 -1.00847 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.009976 0.001800 NO RMS Displacement 0.004142 0.001200 NO Predicted change in Energy=-8.045672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391611 0.069683 0.001789 2 8 0 1.410830 0.252363 -0.631383 3 1 0 -0.003451 0.874806 0.652132 4 6 0 -0.413447 -1.191741 -0.016803 5 1 0 -1.433669 -0.958874 -0.341440 6 1 0 0.029066 -1.940551 -0.673472 7 1 0 -0.493725 -1.580363 1.004015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213707 0.000000 3 H 1.107810 2.008740 0.000000 4 C 1.496548 2.406477 2.210472 0.000000 5 H 2.123060 3.105211 2.528852 1.095659 0.000000 6 H 2.151385 2.592280 3.111996 1.089839 1.792631 7 H 2.123895 3.108173 2.528249 1.095235 1.754990 6 7 6 H 0.000000 7 H 1.793601 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.2937977 10.1312427 9.0895557 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6378222416 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.391611 0.069683 0.001789 2 O 2 1.750 1.100 1.410830 0.252363 -0.631383 3 H 3 1.443 1.100 -0.003451 0.874806 0.652132 4 C 4 1.925 1.100 -0.413447 -1.191741 -0.016803 5 H 5 1.443 1.100 -1.433669 -0.958874 -0.341440 6 H 6 1.443 1.100 0.029066 -1.940551 -0.673472 7 H 7 1.443 1.100 -0.493725 -1.580363 1.004015 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=13219340. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888916947 A.U. after 8 cycles Convg = 0.4368D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076312 -0.000094398 -0.000092609 2 8 -0.000000597 -0.000027569 0.000048737 3 1 0.000021270 0.000017310 0.000050626 4 6 -0.000126536 0.000266233 -0.000161628 5 1 0.000101453 -0.000052047 0.000070471 6 1 0.000072039 -0.000032886 0.000045630 7 1 0.000008683 -0.000076642 0.000038772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266233 RMS 0.000091690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126870 RMS 0.000054845 Search for a local minimum. Step number 12 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -8.70D-06 DEPred=-8.05D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.3729D+00 6.4727D-02 Trust test= 1.08D+00 RLast= 2.16D-02 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00149 0.04172 0.05220 0.06848 0.12877 Eigenvalues --- 0.15657 0.16676 0.16837 0.23281 0.28344 Eigenvalues --- 0.32646 0.36526 0.37600 0.37759 0.94395 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.73821149D-07. DIIS coeffs: 1.08616 -0.08341 -0.00275 Iteration 1 RMS(Cart)= 0.00121937 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29357 -0.00003 0.00001 0.00000 0.00001 2.29359 R2 2.09346 0.00003 -0.00011 0.00019 0.00007 2.09353 R3 2.82807 -0.00012 0.00022 -0.00065 -0.00043 2.82764 R4 2.07049 -0.00013 -0.00009 -0.00038 -0.00046 2.07003 R5 2.05950 0.00002 -0.00003 0.00012 0.00010 2.05959 R6 2.06969 0.00007 -0.00003 0.00033 0.00030 2.06999 A1 2.09017 0.00000 0.00005 -0.00014 -0.00009 2.09008 A2 2.17989 -0.00003 -0.00029 0.00007 -0.00022 2.17967 A3 2.01312 0.00004 0.00024 0.00007 0.00031 2.01343 A4 1.90228 0.00007 0.00007 0.00119 0.00126 1.90353 A5 1.94786 -0.00005 -0.00017 -0.00017 -0.00034 1.94752 A6 1.90385 0.00003 -0.00034 0.00001 -0.00033 1.90352 A7 1.92365 0.00003 0.00036 0.00039 0.00075 1.92440 A8 1.85806 -0.00003 0.00040 -0.00042 -0.00002 1.85804 A9 1.92576 -0.00006 -0.00029 -0.00098 -0.00128 1.92449 D1 -2.12660 -0.00004 -0.00064 -0.00263 -0.00327 -2.12987 D2 0.00208 0.00002 -0.00025 -0.00144 -0.00169 0.00039 D3 2.13450 -0.00006 -0.00097 -0.00279 -0.00376 2.13074 D4 1.01361 0.00001 -0.00011 -0.00176 -0.00187 1.01175 D5 -3.14089 0.00007 0.00027 -0.00057 -0.00029 -3.14118 D6 -1.00847 -0.00001 -0.00044 -0.00192 -0.00236 -1.01083 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-3.112453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391276 0.069829 0.001521 2 8 0 1.411641 0.251428 -0.630124 3 1 0 -0.003787 0.875420 0.651351 4 6 0 -0.413870 -1.191268 -0.017222 5 1 0 -1.434484 -0.959385 -0.340496 6 1 0 0.029042 -1.940019 -0.673775 7 1 0 -0.492602 -1.580683 1.003584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213713 0.000000 3 H 1.107849 2.008726 0.000000 4 C 1.496321 2.406140 2.210511 0.000000 5 H 2.123595 3.106507 2.529261 1.095413 0.000000 6 H 2.150983 2.591510 3.111870 1.089890 1.792938 7 H 2.123572 3.106730 2.528922 1.095394 1.754908 6 7 6 H 0.000000 7 H 1.792977 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.2884876 10.1337009 9.0913542 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6417666795 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.391276 0.069829 0.001521 2 O 2 1.750 1.100 1.411641 0.251428 -0.630124 3 H 3 1.443 1.100 -0.003787 0.875420 0.651351 4 C 4 1.925 1.100 -0.413870 -1.191268 -0.017222 5 H 5 1.443 1.100 -1.434484 -0.959385 -0.340496 6 H 6 1.443 1.100 0.029042 -1.940019 -0.673775 7 H 7 1.443 1.100 -0.492602 -1.580683 1.003584 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=13219340. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888917272 A.U. after 7 cycles Convg = 0.4303D-08 -V/T = 2.0041 D1PCM: C-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006143 -0.000014768 -0.000001763 2 8 -0.000004468 0.000002376 0.000013733 3 1 -0.000003738 0.000006774 0.000005844 4 6 -0.000005894 0.000003194 -0.000016649 5 1 0.000007580 -0.000004380 0.000006467 6 1 0.000011864 0.000007972 -0.000005801 7 1 -0.000011487 -0.000001168 -0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016649 RMS 0.000008113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014252 RMS 0.000006145 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.26D-07 DEPred=-3.11D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.44D-03 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00143 0.04270 0.05179 0.06836 0.12953 Eigenvalues --- 0.15518 0.16500 0.16730 0.23284 0.28202 Eigenvalues --- 0.32602 0.36405 0.37552 0.37726 0.94348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.06105 -0.06438 -0.00023 0.00357 Iteration 1 RMS(Cart)= 0.00026654 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29359 -0.00001 0.00000 -0.00001 -0.00001 2.29358 R2 2.09353 0.00001 0.00001 0.00001 0.00002 2.09355 R3 2.82764 -0.00001 -0.00004 0.00001 -0.00002 2.82761 R4 2.07003 -0.00001 -0.00003 -0.00001 -0.00004 2.06999 R5 2.05959 0.00000 0.00001 0.00000 0.00001 2.05960 R6 2.06999 0.00000 0.00002 0.00000 0.00001 2.07001 A1 2.09008 0.00000 0.00000 -0.00003 -0.00003 2.09005 A2 2.17967 0.00000 0.00000 -0.00003 -0.00003 2.17964 A3 2.01343 0.00001 0.00001 0.00005 0.00006 2.01349 A4 1.90353 0.00001 0.00007 0.00003 0.00010 1.90363 A5 1.94752 -0.00001 -0.00001 -0.00007 -0.00009 1.94744 A6 1.90352 0.00000 0.00001 -0.00003 -0.00002 1.90350 A7 1.92440 0.00001 0.00001 0.00008 0.00009 1.92449 A8 1.85804 -0.00001 -0.00001 -0.00006 -0.00007 1.85797 A9 1.92449 0.00001 -0.00007 0.00005 -0.00001 1.92447 D1 -2.12987 0.00000 -0.00041 -0.00021 -0.00062 -2.13049 D2 0.00039 0.00000 -0.00036 -0.00014 -0.00050 -0.00011 D3 2.13074 0.00000 -0.00044 -0.00014 -0.00058 2.13016 D4 1.01175 0.00000 -0.00033 -0.00029 -0.00062 1.01113 D5 -3.14118 0.00000 -0.00027 -0.00021 -0.00049 3.14151 D6 -1.01083 0.00000 -0.00036 -0.00022 -0.00058 -1.01140 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.624298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2137 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4963 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0954 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7528 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.8862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.361 -DE/DX = 0.0 ! ! A4 A(1,4,5) 109.0644 -DE/DX = 0.0 ! ! A5 A(1,4,6) 111.5849 -DE/DX = 0.0 ! ! A6 A(1,4,7) 109.0636 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.2601 -DE/DX = 0.0 ! ! A8 A(5,4,7) 106.4577 -DE/DX = 0.0 ! ! A9 A(6,4,7) 110.2651 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -122.0325 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0221 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.0826 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 57.9687 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0234 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.9162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391276 0.069829 0.001521 2 8 0 1.411641 0.251428 -0.630124 3 1 0 -0.003787 0.875420 0.651351 4 6 0 -0.413870 -1.191268 -0.017222 5 1 0 -1.434484 -0.959385 -0.340496 6 1 0 0.029042 -1.940019 -0.673775 7 1 0 -0.492602 -1.580683 1.003584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213713 0.000000 3 H 1.107849 2.008726 0.000000 4 C 1.496321 2.406140 2.210511 0.000000 5 H 2.123595 3.106507 2.529261 1.095413 0.000000 6 H 2.150983 2.591510 3.111870 1.089890 1.792938 7 H 2.123572 3.106730 2.528922 1.095394 1.754908 6 7 6 H 0.000000 7 H 1.792977 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.2884876 10.1337009 9.0913542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13656 -10.27426 -10.17850 -1.06416 -0.75823 Alpha occ. eigenvalues -- -0.58801 -0.48951 -0.45102 -0.44901 -0.40253 Alpha occ. eigenvalues -- -0.37659 -0.27425 Alpha virt. eigenvalues -- -0.04205 0.01247 0.03205 0.04263 0.05453 Alpha virt. eigenvalues -- 0.07788 0.08112 0.09235 0.12938 0.13877 Alpha virt. eigenvalues -- 0.14833 0.17661 0.20943 0.22875 0.23758 Alpha virt. eigenvalues -- 0.23775 0.28001 0.28331 0.38925 0.42461 Alpha virt. eigenvalues -- 0.44035 0.50201 0.51178 0.53033 0.58355 Alpha virt. eigenvalues -- 0.59498 0.62212 0.65425 0.69162 0.82531 Alpha virt. eigenvalues -- 0.86770 0.96124 1.05847 1.06881 1.11421 Alpha virt. eigenvalues -- 1.18769 1.21312 1.43481 1.43871 1.44691 Alpha virt. eigenvalues -- 1.51228 1.52933 1.54054 1.54794 1.67516 Alpha virt. eigenvalues -- 1.72569 1.73802 1.89627 1.90416 2.04763 Alpha virt. eigenvalues -- 2.12374 2.21043 2.26083 2.41571 2.45410 Alpha virt. eigenvalues -- 2.48022 2.50415 2.54109 2.58395 2.69626 Alpha virt. eigenvalues -- 2.71356 2.82222 2.88210 2.89272 3.08626 Alpha virt. eigenvalues -- 3.32063 3.45393 3.46656 3.77315 3.81463 Alpha virt. eigenvalues -- 3.86912 4.13525 4.99214 5.08063 5.67031 Alpha virt. eigenvalues -- 23.83814 23.94136 49.92516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843656 0.397667 0.370883 0.291345 -0.035722 -0.049273 2 O 0.397667 8.123881 -0.063504 -0.110854 0.001944 0.003185 3 H 0.370883 -0.063504 0.614004 -0.059591 -0.000763 0.005845 4 C 0.291345 -0.110854 -0.059591 5.174134 0.399161 0.418793 5 H -0.035722 0.001944 -0.000763 0.399161 0.506055 -0.021219 6 H -0.049273 0.003185 0.005845 0.418793 -0.021219 0.499951 7 H -0.035819 0.001956 -0.000766 0.399274 -0.025128 -0.021225 7 1 C -0.035819 2 O 0.001956 3 H -0.000766 4 C 0.399274 5 H -0.025128 6 H -0.021225 7 H 0.505942 Mulliken atomic charges: 1 1 C 0.217262 2 O -0.354276 3 H 0.133892 4 C -0.512262 5 H 0.175672 6 H 0.163944 7 H 0.175767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351155 2 O -0.354276 4 C 0.003121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 195.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1939 Y= -1.0714 Z= 1.7449 Tot= 3.7939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1879 YY= -17.6898 ZZ= -19.1484 XY= -0.7341 XZ= 2.5455 YZ= 0.3810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1792 YY= 2.3189 ZZ= 0.8603 XY= -0.7341 XZ= 2.5455 YZ= 0.3810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7283 YYY= 19.0851 ZZZ= 11.4193 XYY= -7.3874 XXY= 5.0952 XXZ= 6.6915 XZZ= -8.4057 YZZ= 6.0674 YYZ= 3.7324 XYZ= 0.7071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0526 YYYY= -98.4757 ZZZZ= -41.6159 XXXY= -20.9239 XXXZ= 22.6195 YYYX= -20.5473 YYYZ= 2.2599 ZZZX= 16.7842 ZZZY= -0.3367 XXYY= -36.9438 XXZZ= -27.8450 YYZZ= -21.7001 XXYZ= 1.1186 YYXZ= 4.9700 ZZXY= -6.2918 N-N= 6.964176667947D+01 E-N=-4.992869803236D+02 KE= 1.532571619975D+02 1\1\GINC-NODE-SW-157\FOpt\RB3LYP\6-311+G(d,p)\C2H4O1\APB46\27-May-2015 \0\\# opt freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solvent=water) geom=(noc rowd) NoSymm\\FM84\\0,1\C,0.3912755665,0.069829062,0.0015211148\O,1.41 16414378,0.2514276932,-0.6301240173\H,-0.0037873122,0.8754201393,0.651 3505348\C,-0.4138697583,-1.1912679494,-0.0172223458\H,-1.4344843453,-0 .9593851243,-0.3404955966\H,0.0290415678,-1.9400189507,-0.673774701\H, -0.4926020962,-1.5806825701,1.0035837811\\Version=EM64L-G09RevA.02\HF= -153.8889173\RMSD=4.303e-09\RMSF=8.113e-06\Dipole=-1.2565945,-0.421528 1,0.6864791\Quadrupole=-2.3636472,1.7240428,0.6396044,-0.5457987,1.892 5253,0.2832654\PG=C01 [X(C2H4O1)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 9 minutes 15.6 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 27 09:17:54 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=1,15=1,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---- FM84 ---- Redundant internal coordinates taken from checkpoint file: FM84.chk Charge = 0 Multiplicity = 1 C,0,0.3912755665,0.069829062,0.0015211148 O,0,1.4116414378,0.2514276932,-0.6301240173 H,0,-0.0037873122,0.8754201393,0.6513505348 C,0,-0.4138697583,-1.1912679494,-0.0172223458 H,0,-1.4344843453,-0.9593851243,-0.3404955966 H,0,0.0290415678,-1.9400189507,-0.673774701 H,0,-0.4926020962,-1.5806825701,1.0035837811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2137 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1078 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4963 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7528 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.8862 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.361 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 109.0644 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 111.5849 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 109.0636 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 110.2601 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 106.4577 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 110.2651 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -122.0325 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0221 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 122.0826 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 57.9687 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9766 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -57.9162 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.391276 0.069829 0.001521 2 8 0 1.411641 0.251428 -0.630124 3 1 0 -0.003787 0.875420 0.651351 4 6 0 -0.413870 -1.191268 -0.017222 5 1 0 -1.434484 -0.959385 -0.340496 6 1 0 0.029042 -1.940019 -0.673775 7 1 0 -0.492602 -1.580683 1.003584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213713 0.000000 3 H 1.107849 2.008726 0.000000 4 C 1.496321 2.406140 2.210511 0.000000 5 H 2.123595 3.106507 2.529261 1.095413 0.000000 6 H 2.150983 2.591510 3.111870 1.089890 1.792938 7 H 2.123572 3.106730 2.528922 1.095394 1.754908 6 7 6 H 0.000000 7 H 1.792977 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 57.2884876 10.1337009 9.0913542 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 90 basis functions, 140 primitive gaussians, 93 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6417666795 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.391276 0.069829 0.001521 2 O 2 1.750 1.100 1.411641 0.251428 -0.630124 3 H 3 1.443 1.100 -0.003787 0.875420 0.651351 4 C 4 1.925 1.100 -0.413870 -1.191268 -0.017222 5 H 5 1.443 1.100 -1.434484 -0.959385 -0.340496 6 H 6 1.443 1.100 0.029042 -1.940019 -0.673775 7 H 7 1.443 1.100 -0.492602 -1.580683 1.003584 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Initial guess read from the checkpoint file: FM84.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=13219340. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -153.888917272 A.U. after 1 cycles Convg = 0.2664D-08 -V/T = 2.0041 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 90 NOA= 12 NOB= 12 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.26427220D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111 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=10377371. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5. 21 vectors produced by pass 0 Test12= 3.90D-15 4.17D-09 XBig12= 2.38D+01 3.23D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.90D-15 4.17D-09 XBig12= 6.97D+00 6.48D-01. 21 vectors produced by pass 2 Test12= 3.90D-15 4.17D-09 XBig12= 3.78D-02 5.35D-02. 21 vectors produced by pass 3 Test12= 3.90D-15 4.17D-09 XBig12= 1.14D-04 2.28D-03. 21 vectors produced by pass 4 Test12= 3.90D-15 4.17D-09 XBig12= 1.88D-07 9.50D-05. 15 vectors produced by pass 5 Test12= 3.90D-15 4.17D-09 XBig12= 2.25D-10 3.26D-06. 3 vectors produced by pass 6 Test12= 3.90D-15 4.17D-09 XBig12= 1.78D-13 9.28D-08. 1 vectors produced by pass 7 Test12= 3.90D-15 4.17D-09 XBig12= 4.14D-16 5.80D-09. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 34.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13655 -10.27426 -10.17850 -1.06416 -0.75823 Alpha occ. eigenvalues -- -0.58801 -0.48951 -0.45102 -0.44901 -0.40253 Alpha occ. eigenvalues -- -0.37659 -0.27425 Alpha virt. eigenvalues -- -0.04205 0.01247 0.03205 0.04263 0.05453 Alpha virt. eigenvalues -- 0.07788 0.08112 0.09235 0.12938 0.13877 Alpha virt. eigenvalues -- 0.14833 0.17661 0.20943 0.22875 0.23758 Alpha virt. eigenvalues -- 0.23775 0.28001 0.28331 0.38925 0.42461 Alpha virt. eigenvalues -- 0.44035 0.50201 0.51178 0.53033 0.58355 Alpha virt. eigenvalues -- 0.59498 0.62212 0.65425 0.69162 0.82531 Alpha virt. eigenvalues -- 0.86770 0.96124 1.05847 1.06881 1.11421 Alpha virt. eigenvalues -- 1.18769 1.21312 1.43481 1.43871 1.44691 Alpha virt. eigenvalues -- 1.51228 1.52933 1.54054 1.54794 1.67516 Alpha virt. eigenvalues -- 1.72569 1.73802 1.89627 1.90416 2.04763 Alpha virt. eigenvalues -- 2.12374 2.21043 2.26083 2.41571 2.45410 Alpha virt. eigenvalues -- 2.48022 2.50415 2.54109 2.58395 2.69626 Alpha virt. eigenvalues -- 2.71356 2.82222 2.88210 2.89272 3.08626 Alpha virt. eigenvalues -- 3.32063 3.45393 3.46656 3.77315 3.81463 Alpha virt. eigenvalues -- 3.86912 4.13525 4.99214 5.08063 5.67031 Alpha virt. eigenvalues -- 23.83814 23.94136 49.92516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843655 0.397667 0.370883 0.291345 -0.035722 -0.049273 2 O 0.397667 8.123881 -0.063504 -0.110854 0.001944 0.003185 3 H 0.370883 -0.063504 0.614004 -0.059591 -0.000763 0.005845 4 C 0.291345 -0.110854 -0.059591 5.174134 0.399161 0.418793 5 H -0.035722 0.001944 -0.000763 0.399161 0.506055 -0.021219 6 H -0.049273 0.003185 0.005845 0.418793 -0.021219 0.499951 7 H -0.035819 0.001956 -0.000766 0.399274 -0.025128 -0.021225 7 1 C -0.035819 2 O 0.001956 3 H -0.000766 4 C 0.399274 5 H -0.025128 6 H -0.021225 7 H 0.505942 Mulliken atomic charges: 1 1 C 0.217263 2 O -0.354276 3 H 0.133892 4 C -0.512262 5 H 0.175672 6 H 0.163944 7 H 0.175767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351155 2 O -0.354276 4 C 0.003121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.013414 2 O -0.877204 3 H -0.074714 4 C -0.178493 5 H 0.050051 6 H 0.016951 7 H 0.049996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.938700 2 O -0.877204 3 H 0.000000 4 C -0.061496 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1939 Y= -1.0714 Z= 1.7449 Tot= 3.7939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1879 YY= -17.6898 ZZ= -19.1484 XY= -0.7341 XZ= 2.5455 YZ= 0.3810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1792 YY= 2.3189 ZZ= 0.8603 XY= -0.7341 XZ= 2.5455 YZ= 0.3810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7284 YYY= 19.0851 ZZZ= 11.4193 XYY= -7.3874 XXY= 5.0952 XXZ= 6.6915 XZZ= -8.4057 YZZ= 6.0674 YYZ= 3.7324 XYZ= 0.7071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0527 YYYY= -98.4757 ZZZZ= -41.6159 XXXY= -20.9239 XXXZ= 22.6195 YYYX= -20.5473 YYYZ= 2.2599 ZZZX= 16.7842 ZZZY= -0.3367 XXYY= -36.9438 XXZZ= -27.8450 YYZZ= -21.7001 XXYZ= 1.1186 YYXZ= 4.9700 ZZXY= -6.2918 N-N= 6.964176667947D+01 E-N=-4.992869771791D+02 KE= 1.532571608353D+02 Exact polarizability: 38.838 4.141 33.487 -7.590 0.888 31.033 Approx polarizability: 44.519 4.044 33.891 -9.644 -0.156 34.791 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.5480 -5.5084 0.0006 0.0011 0.0012 30.1012 Low frequencies --- 157.8987 512.4949 779.3641 Diagonal vibrational polarizability: 4.2377475 4.1809695 2.4895822 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 -- 157.8476 512.4939 779.3632 Red. masses -- 1.2410 2.5819 1.1187 Frc consts -- 0.0182 0.3995 0.4003 IR Inten -- 1.7213 21.4064 3.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 0.07 -0.16 -0.12 -0.03 0.02 -0.05 2 8 0.04 -0.03 0.06 0.10 0.20 0.02 0.02 -0.01 0.02 3 1 -0.17 0.11 -0.24 -0.09 -0.27 -0.07 0.33 -0.21 0.46 4 6 0.00 0.00 0.00 -0.13 -0.09 0.05 -0.04 0.03 -0.06 5 1 -0.18 -0.05 0.56 -0.11 0.23 0.21 -0.19 -0.48 0.08 6 1 -0.23 0.15 -0.32 -0.57 -0.46 0.18 0.15 -0.10 0.22 7 1 0.56 -0.20 -0.03 -0.13 0.24 0.18 0.33 0.38 0.12 4 5 6 A A A Frequencies -- 894.6278 1130.7286 1136.2423 Red. masses -- 2.1252 2.0830 1.7853 Frc consts -- 1.0022 1.5691 1.3580 IR Inten -- 14.0962 36.3356 0.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.02 0.02 0.22 0.08 0.12 -0.07 0.17 2 8 0.09 0.05 -0.04 -0.02 -0.05 -0.01 -0.03 0.02 -0.04 3 1 0.26 0.29 -0.06 0.01 0.21 0.11 -0.38 0.26 -0.55 4 6 -0.19 -0.14 0.07 0.06 -0.15 -0.11 -0.07 0.05 -0.11 5 1 -0.19 -0.52 -0.18 0.01 0.16 0.22 -0.21 -0.30 0.14 6 1 0.17 0.16 -0.05 -0.53 -0.64 0.06 0.16 -0.13 0.25 7 1 -0.14 -0.57 -0.10 -0.14 0.23 0.03 0.32 0.24 0.02 7 8 9 A A A Frequencies -- 1372.5243 1423.1441 1446.3529 Red. masses -- 1.2492 1.1874 1.0831 Frc consts -- 1.3865 1.4170 1.3350 IR Inten -- 58.0535 10.7606 44.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.08 -0.02 -0.01 0.01 0.01 2 8 0.01 0.00 -0.01 -0.05 0.03 0.05 0.03 0.00 -0.02 3 1 -0.15 -0.13 0.04 0.76 0.50 -0.30 -0.14 -0.09 0.05 4 6 0.08 0.12 0.00 0.04 0.00 -0.03 0.00 -0.06 -0.03 5 1 -0.16 -0.56 0.23 -0.04 -0.04 0.19 -0.17 0.06 0.56 6 1 -0.30 -0.20 0.11 -0.01 -0.03 -0.01 0.40 0.30 -0.15 7 1 -0.48 -0.35 -0.21 -0.19 0.06 -0.02 -0.51 0.29 0.08 10 11 12 A A A Frequencies -- 1453.0008 1764.3277 2918.0667 Red. masses -- 1.0463 8.6902 1.0831 Frc consts -- 1.3015 15.9383 5.4337 IR Inten -- 18.6956 365.6122 140.1130 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.56 0.14 -0.32 0.03 -0.06 -0.05 2 8 0.00 0.00 0.00 -0.37 -0.07 0.23 0.00 0.00 0.00 3 1 -0.05 0.03 -0.07 -0.22 -0.39 -0.03 -0.34 0.73 0.58 4 6 0.03 -0.02 0.04 -0.04 -0.02 0.02 0.00 0.00 0.00 5 1 0.03 -0.40 -0.28 -0.10 -0.12 0.16 0.04 -0.02 0.02 6 1 -0.38 0.25 -0.55 0.20 0.16 -0.07 0.01 -0.01 -0.01 7 1 -0.08 0.44 0.19 -0.22 -0.04 -0.01 0.00 0.01 -0.04 13 14 15 A A A Frequencies -- 3024.7115 3079.2649 3135.2247 Red. masses -- 1.0367 1.0979 1.1035 Frc consts -- 5.5883 6.1335 6.3910 IR Inten -- 0.4876 5.1473 18.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 4 6 -0.04 -0.03 0.01 0.05 -0.03 0.07 -0.05 0.05 0.06 5 1 0.59 -0.14 0.20 -0.66 0.14 -0.19 0.27 -0.06 0.10 6 1 -0.18 0.29 0.26 0.01 0.00 0.02 0.37 -0.62 -0.54 7 1 0.03 0.22 -0.59 0.07 0.25 -0.66 0.01 0.12 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.50269 178.09300 198.51181 X 0.74886 -0.38840 0.53699 Y 0.61802 0.70184 -0.35423 Z -0.23930 0.59714 0.76561 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.74941 0.48634 0.43632 Rotational constants (GHZ): 57.28849 10.13370 9.09135 Zero-point vibrational energy 144915.1 (Joules/Mol) 34.63555 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.11 737.36 1121.33 1287.17 1626.86 (Kelvin) 1634.80 1974.75 2047.58 2080.98 2090.54 2538.47 4198.44 4351.88 4430.37 4510.88 Zero-point correction= 0.055195 (Hartree/Particle) Thermal correction to Energy= 0.059085 Thermal correction to Enthalpy= 0.060029 Thermal correction to Gibbs Free Energy= 0.030258 Sum of electronic and zero-point Energies= -153.833722 Sum of electronic and thermal Energies= -153.829832 Sum of electronic and thermal Enthalpies= -153.828888 Sum of electronic and thermal Free Energies= -153.858659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.076 11.198 62.658 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.637 Vibrational 35.299 5.236 3.749 Vibration 1 0.621 1.894 2.575 Vibration 2 0.868 1.222 0.628 Q Log10(Q) Ln(Q) Total Bot 0.120866D-13 -13.917696 -32.046680 Total V=0 0.295331D+12 11.470309 26.411363 Vib (Bot) 0.881140D-25 -25.054955 -57.691167 Vib (Bot) 1 0.128161D+01 0.107755 0.248115 Vib (Bot) 2 0.317120D+00 -0.498777 -1.148476 Vib (V=0) 0.215303D+01 0.333050 0.766877 Vib (V=0) 1 0.187569D+01 0.273161 0.628975 Vib (V=0) 2 0.109209D+01 0.038257 0.088089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.119464D+05 4.077237 9.388185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006223 -0.000014751 -0.000001797 2 8 -0.000004559 0.000002362 0.000013781 3 1 -0.000003733 0.000006748 0.000005828 4 6 -0.000005863 0.000003230 -0.000016632 5 1 0.000007559 -0.000004383 0.000006459 6 1 0.000011862 0.000007965 -0.000005803 7 1 -0.000011488 -0.000001172 -0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016632 RMS 0.000008116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014248 RMS 0.000006148 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. Eigenvalues --- 0.00131 0.04411 0.05303 0.05368 0.11249 Eigenvalues --- 0.12046 0.12884 0.15432 0.22040 0.29308 Eigenvalues --- 0.30425 0.33117 0.33771 0.34596 0.82347 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 78.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029596 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29359 -0.00001 0.00000 -0.00001 -0.00001 2.29358 R2 2.09353 0.00001 0.00000 0.00002 0.00002 2.09355 R3 2.82764 -0.00001 0.00000 -0.00002 -0.00002 2.82761 R4 2.07003 -0.00001 0.00000 -0.00004 -0.00004 2.06999 R5 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R6 2.06999 0.00000 0.00000 0.00002 0.00002 2.07001 A1 2.09008 0.00000 0.00000 -0.00003 -0.00003 2.09005 A2 2.17967 0.00000 0.00000 -0.00003 -0.00003 2.17965 A3 2.01343 0.00001 0.00000 0.00006 0.00006 2.01349 A4 1.90353 0.00001 0.00000 0.00011 0.00011 1.90364 A5 1.94752 -0.00001 0.00000 -0.00010 -0.00010 1.94742 A6 1.90352 0.00000 0.00000 -0.00004 -0.00004 1.90348 A7 1.92440 0.00001 0.00000 0.00012 0.00012 1.92452 A8 1.85804 -0.00001 0.00000 -0.00011 -0.00011 1.85793 A9 1.92449 0.00001 0.00000 0.00002 0.00002 1.92451 D1 -2.12987 0.00000 0.00000 -0.00072 -0.00072 -2.13059 D2 0.00039 0.00000 0.00000 -0.00056 -0.00056 -0.00018 D3 2.13074 0.00000 0.00000 -0.00063 -0.00063 2.13011 D4 1.01175 0.00000 0.00000 -0.00069 -0.00069 1.01105 D5 -3.14118 0.00000 0.00000 -0.00054 -0.00054 3.14146 D6 -1.01083 0.00000 0.00000 -0.00060 -0.00060 -1.01143 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-4.367477D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2137 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4963 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0954 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7528 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.8862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.361 -DE/DX = 0.0 ! ! A4 A(1,4,5) 109.0644 -DE/DX = 0.0 ! ! A5 A(1,4,6) 111.5849 -DE/DX = 0.0 ! ! A6 A(1,4,7) 109.0636 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.2601 -DE/DX = 0.0 ! ! A8 A(5,4,7) 106.4577 -DE/DX = 0.0 ! ! A9 A(6,4,7) 110.2651 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -122.0325 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0221 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.0826 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 57.9687 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0234 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 27 09:18:03 2015.