Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199110/Gau-1593516.inp" -scrdir="/scratch/webmo-1704971/199110/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1593517. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) SCRF=(PCM,Solvent= Water) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=2,72=1,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------------ C3H4O4 malonic acid 2 TS (H2O) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 C 1 B2 2 A1 O 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 C 3 B5 1 A4 4 D3 0 C 6 B6 3 A5 1 D4 0 O 7 B7 6 A6 3 D5 0 O 7 B8 6 A7 3 D6 0 H 6 B9 3 A8 1 D7 0 H 6 B10 3 A9 1 D8 0 Variables: B1 1.01935 B2 1.30663 B3 1.32232 B4 0.97085 B5 1.39087 B6 1.96069 B7 1.22147 B8 1.18688 B9 1.08386 B10 1.08057 A1 104.93641 A2 115.67979 A3 108.96398 A4 122.4624 A5 103.06737 A6 106.9232 A7 108.52821 A8 115.59404 A9 116.88301 D1 -148.03498 D2 7.02455 D3 174.39709 D4 -51.65561 D5 44.37913 D6 -138.91492 D7 45.05994 D8 -173.31535 Add virtual bond connecting atoms H2 and O1 Dist= 1.93D+00. Add virtual bond connecting atoms O8 and H2 Dist= 3.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0194 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3066 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5855 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3223 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3909 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9709 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(6,11) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2215 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1869 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.9364 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 149.9923 calculate D2E/DX2 analytically ! ! A3 A(1,3,4) 115.6798 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 122.4624 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 121.6131 calculate D2E/DX2 analytically ! ! A6 A(3,4,5) 108.964 calculate D2E/DX2 analytically ! ! A7 A(3,6,10) 115.594 calculate D2E/DX2 analytically ! ! A8 A(3,6,11) 116.883 calculate D2E/DX2 analytically ! ! A9 A(10,6,11) 115.8041 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 144.4008 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 108.4675 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 25.1608 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,4) -148.035 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 26.3621 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,7) -24.5059 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 7.0246 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) -167.4244 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,10) 45.0599 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,11) -173.3154 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,10) -140.8706 calculate D2E/DX2 analytically ! ! D10 D(4,3,6,11) 0.7541 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,2) 168.7187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 42 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.019350 3 6 0 1.262486 0.000000 -0.336781 4 8 0 1.555555 0.630897 -1.461333 5 1 0 0.760942 1.085741 -1.784228 6 6 0 2.254827 -0.521102 0.486770 7 6 0 1.923465 0.372568 2.200201 8 8 0 0.717723 0.337135 2.392369 9 8 0 2.967741 0.677841 2.674516 10 1 0 2.032380 -1.481065 0.938156 11 1 0 3.277989 -0.375490 0.171227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.019350 0.000000 3 C 1.306634 1.852826 0.000000 4 O 2.225596 2.995258 1.322323 0.000000 5 H 2.222911 3.101276 1.877627 0.970853 0.000000 6 C 2.364897 2.374749 1.390871 2.368794 3.157699 7 C 2.946083 2.287560 2.648014 3.689027 4.211383 8 O 2.520360 1.585549 2.803335 3.954653 4.243376 9 O 4.052159 3.465044 3.526368 4.370551 4.991667 10 H 2.684075 2.516091 2.100418 3.231918 3.951762 11 H 3.303865 3.406687 2.112183 2.577759 3.506355 6 7 8 9 10 6 C 0.000000 7 C 1.960687 0.000000 8 O 2.594334 1.221473 0.000000 9 O 2.594599 1.186878 2.293092 0.000000 10 H 1.083864 2.245122 2.673744 2.924161 0.000000 11 H 1.080569 2.551679 3.463563 2.733535 1.833581 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225119 1.184249 0.122372 2 1 0 -0.254745 1.494987 0.152218 3 6 0 -1.162663 -0.120056 0.169071 4 8 0 -2.118065 -0.763110 -0.480718 5 1 0 -2.647655 -0.120581 -0.979964 6 6 0 -0.099230 -0.795926 0.757996 7 6 0 1.468447 0.011614 -0.099070 8 8 0 1.284072 1.219022 -0.112078 9 8 0 2.249497 -0.848051 -0.343234 10 1 0 0.223113 -0.414187 1.719834 11 1 0 -0.083124 -1.870883 0.649192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1322083 1.8709628 1.5165900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0832937365 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.225119 1.184249 0.122372 2 H 2 1.4430 1.100 -0.254745 1.494987 0.152218 3 C 3 1.9255 1.100 -1.162663 -0.120056 0.169071 4 O 4 1.7500 1.100 -2.118065 -0.763110 -0.480718 5 H 5 1.4430 1.100 -2.647655 -0.120581 -0.979964 6 C 6 1.9255 1.100 -0.099230 -0.795926 0.757996 7 C 7 1.9255 1.100 1.468447 0.011614 -0.099070 8 O 8 1.7500 1.100 1.284072 1.219022 -0.112078 9 O 9 1.7500 1.100 2.249497 -0.848051 -0.343234 10 H 10 1.4430 1.100 0.223113 -0.414187 1.719834 11 H 11 1.4430 1.100 -0.083124 -1.870883 0.649192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.85D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3636603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 435 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-14 for 525 435. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -417.767776521 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.33423806D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.06D+02 8.86D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.18D+01 8.55D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.22D-01 1.19D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.51D-03 7.06D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 4.74D-06 3.77D-04. 29 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.32D-08 1.41D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 2.32D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 3.23D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21280 -19.19537 -19.15215 -19.14591 -10.35309 Alpha occ. eigenvalues -- -10.33565 -10.19299 -1.16733 -1.11648 -1.08585 Alpha occ. eigenvalues -- -1.05113 -0.79548 -0.66646 -0.62301 -0.55176 Alpha occ. eigenvalues -- -0.53483 -0.51628 -0.48967 -0.48620 -0.46640 Alpha occ. eigenvalues -- -0.44582 -0.43011 -0.41159 -0.37817 -0.33402 Alpha occ. eigenvalues -- -0.32933 -0.26810 Alpha virt. eigenvalues -- -0.06162 -0.00690 0.01774 0.02710 0.03970 Alpha virt. eigenvalues -- 0.04326 0.05189 0.06103 0.07265 0.07705 Alpha virt. eigenvalues -- 0.08021 0.09864 0.11305 0.12076 0.14171 Alpha virt. eigenvalues -- 0.15071 0.15096 0.18128 0.18502 0.19756 Alpha virt. eigenvalues -- 0.20686 0.21454 0.21924 0.22936 0.24221 Alpha virt. eigenvalues -- 0.25857 0.26615 0.27002 0.27613 0.28186 Alpha virt. eigenvalues -- 0.28692 0.29694 0.30468 0.30807 0.33694 Alpha virt. eigenvalues -- 0.34644 0.36296 0.37826 0.41813 0.44588 Alpha virt. eigenvalues -- 0.47645 0.48089 0.51547 0.52854 0.55576 Alpha virt. eigenvalues -- 0.56462 0.61065 0.62090 0.63073 0.64914 Alpha virt. eigenvalues -- 0.68214 0.69802 0.71829 0.72651 0.74089 Alpha virt. eigenvalues -- 0.75048 0.78300 0.81632 0.84591 0.89985 Alpha virt. eigenvalues -- 0.91784 0.96402 0.99616 1.00149 1.01536 Alpha virt. eigenvalues -- 1.02390 1.03879 1.05083 1.06222 1.07678 Alpha virt. eigenvalues -- 1.09903 1.12578 1.13737 1.15260 1.17559 Alpha virt. eigenvalues -- 1.20515 1.21451 1.26116 1.29602 1.32808 Alpha virt. eigenvalues -- 1.34658 1.35599 1.37875 1.39715 1.47114 Alpha virt. eigenvalues -- 1.49161 1.52065 1.52545 1.54139 1.61647 Alpha virt. eigenvalues -- 1.64677 1.66648 1.69336 1.71082 1.77037 Alpha virt. eigenvalues -- 1.77988 1.82205 1.85948 1.91620 1.93604 Alpha virt. eigenvalues -- 2.01156 2.06281 2.09761 2.15414 2.19886 Alpha virt. eigenvalues -- 2.20999 2.23503 2.30570 2.34440 2.34588 Alpha virt. eigenvalues -- 2.39998 2.42437 2.46463 2.52515 2.57656 Alpha virt. eigenvalues -- 2.58735 2.61386 2.66606 2.69549 2.77093 Alpha virt. eigenvalues -- 2.78925 2.83590 2.84620 2.93184 2.93453 Alpha virt. eigenvalues -- 3.03437 3.17512 3.20748 3.22707 3.30758 Alpha virt. eigenvalues -- 3.33372 3.34904 3.39478 3.41075 3.46647 Alpha virt. eigenvalues -- 3.48282 3.53166 3.57464 3.60101 3.64142 Alpha virt. eigenvalues -- 3.65448 3.71669 3.76050 3.82472 3.99981 Alpha virt. eigenvalues -- 4.24182 4.53150 4.95897 4.97704 5.02905 Alpha virt. eigenvalues -- 5.04279 5.12740 5.14456 5.39251 5.46071 Alpha virt. eigenvalues -- 5.74640 5.80144 6.03889 6.13047 6.71662 Alpha virt. eigenvalues -- 6.75931 6.78509 6.80312 6.83001 6.89752 Alpha virt. eigenvalues -- 6.93963 6.95719 6.97875 6.99749 7.02303 Alpha virt. eigenvalues -- 7.09912 7.11405 7.14330 7.17205 7.22328 Alpha virt. eigenvalues -- 7.24657 7.26980 7.32155 7.37212 23.89561 Alpha virt. eigenvalues -- 24.03694 24.15246 49.88009 49.92258 49.95407 Alpha virt. eigenvalues -- 50.01691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.013826 0.270373 0.328696 -0.060877 0.006268 -0.043424 2 H 0.270373 0.277712 -0.034944 0.005621 0.000769 0.020932 3 C 0.328696 -0.034944 4.872466 0.375009 -0.016224 0.044210 4 O -0.060877 0.005621 0.375009 7.874095 0.284688 -0.095220 5 H 0.006268 0.000769 -0.016224 0.284688 0.371700 0.008970 6 C -0.043424 0.020932 0.044210 -0.095220 0.008970 5.554550 7 C -0.018072 -0.008957 -0.039901 -0.008258 -0.000932 0.221836 8 O -0.055235 0.086518 0.019686 -0.004321 0.000457 -0.100800 9 O 0.004537 -0.001593 -0.006280 0.000784 0.000136 -0.057522 10 H -0.008252 -0.000136 -0.035966 0.003746 -0.000289 0.412347 11 H 0.006044 -0.000208 -0.055152 -0.005500 0.000607 0.430503 7 8 9 10 11 1 O -0.018072 -0.055235 0.004537 -0.008252 0.006044 2 H -0.008957 0.086518 -0.001593 -0.000136 -0.000208 3 C -0.039901 0.019686 -0.006280 -0.035966 -0.055152 4 O -0.008258 -0.004321 0.000784 0.003746 -0.005500 5 H -0.000932 0.000457 0.000136 -0.000289 0.000607 6 C 0.221836 -0.100800 -0.057522 0.412347 0.430503 7 C 4.626595 0.372480 0.395405 -0.020933 -0.012040 8 O 0.372480 8.256690 -0.083405 -0.003878 0.004813 9 O 0.395405 -0.083405 8.165466 0.000691 -0.005370 10 H -0.020933 -0.003878 0.000691 0.485698 -0.028456 11 H -0.012040 0.004813 -0.005370 -0.028456 0.513240 Mulliken charges: 1 1 O -0.443883 2 H 0.383913 3 C 0.548400 4 O -0.369769 5 H 0.343849 6 C -0.396381 7 C 0.492778 8 O -0.493005 9 O -0.412849 10 H 0.195429 11 H 0.151519 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.059970 3 C 0.548400 4 O -0.025920 6 C -0.049434 7 C 0.492778 8 O -0.493005 9 O -0.412849 APT charges: 1 1 O -0.923318 2 H 0.553755 3 C 1.675160 4 O -0.935725 5 H 0.427499 6 C -0.873400 7 C 2.329589 8 O -1.220570 9 O -1.281379 10 H 0.178170 11 H 0.070218 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.369563 3 C 1.675160 4 O -0.508225 6 C -0.625011 7 C 2.329589 8 O -1.220570 9 O -1.281379 Electronic spatial extent (au): = 751.0438 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6048 Y= 0.0932 Z= 0.7169 Tot= 5.6513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3385 YY= -44.0892 ZZ= -37.0474 XY= 0.3685 XZ= 5.6304 YZ= -1.1180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5135 YY= -2.2642 ZZ= 4.7776 XY= 0.3685 XZ= 5.6304 YZ= -1.1180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.6464 YYY= 1.4794 ZZZ= -2.5099 XYY= -4.2867 XXY= 8.4086 XXZ= -7.2199 XZZ= -5.6115 YZZ= 1.3865 YYZ= 1.7554 XYZ= 0.0851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.8849 YYYY= -215.5016 ZZZZ= -77.7322 XXXY= 7.9072 XXXZ= 46.4069 YYYX= -2.7231 YYYZ= 0.8023 ZZZX= 12.1474 ZZZY= 2.4590 XXYY= -163.8683 XXZZ= -100.1206 YYZZ= -53.1220 XXYZ= -3.7313 YYXZ= 2.3963 ZZXY= -0.5396 N-N= 3.020832937365D+02 E-N=-1.586014036405D+03 KE= 4.163436139498D+02 Exact polarizability: 105.983 -1.735 71.609 -2.382 -1.974 50.911 Approx polarizability: 124.571 -6.215 89.971 -3.237 -0.526 58.458 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002376428 -0.000144300 0.003168577 2 1 -0.001039342 -0.001480206 -0.003909409 3 6 -0.004650438 0.006751654 -0.009067219 4 8 0.000256483 -0.004901507 0.006705747 5 1 -0.001064884 0.001083111 -0.002114398 6 6 0.001907906 0.001897955 0.010665149 7 6 -0.004988441 -0.010107978 -0.021210715 8 8 0.000040050 0.003159480 0.007719310 9 8 0.007203731 0.005014387 0.009852119 10 1 0.000052174 -0.001176942 -0.001421322 11 1 -0.000093667 -0.000095654 -0.000387839 ------------------------------------------------------------------- Cartesian Forces: Max 0.021210715 RMS 0.006042055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025081440 RMS 0.007975783 Search for a saddle point. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14092 0.00862 0.01317 0.01592 0.02074 Eigenvalues --- 0.02597 0.04985 0.05436 0.06993 0.09525 Eigenvalues --- 0.11912 0.13169 0.16658 0.20746 0.27522 Eigenvalues --- 0.35387 0.35589 0.36421 0.37249 0.44337 Eigenvalues --- 0.50936 0.53413 0.60229 0.65739 0.83348 Eigenvalues --- 1.08985 1.80364 Eigenvectors required to have negative eigenvalues: A10 D7 R3 D9 R9 1 -0.65452 0.27127 -0.24041 0.23742 0.22135 A2 A11 R5 D1 R10 1 -0.22051 -0.21562 0.21259 -0.16170 0.16041 RFO step: Lambda0=6.423443494D-03 Lambda=-5.01254378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.05556598 RMS(Int)= 0.01253601 Iteration 2 RMS(Cart)= 0.01686890 RMS(Int)= 0.00022379 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00022342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92629 -0.00755 0.00000 -0.05853 -0.05853 1.86777 R2 2.46918 -0.00458 0.00000 0.02206 0.02206 2.49124 R3 2.99625 -0.00255 0.00000 0.27068 0.27068 3.26694 R4 2.49883 -0.00590 0.00000 -0.00401 -0.00401 2.49481 R5 2.62837 0.00635 0.00000 -0.01866 -0.01866 2.60970 R6 1.83465 0.00208 0.00000 0.00140 0.00140 1.83605 R7 2.04821 0.00044 0.00000 -0.00268 -0.00268 2.04552 R8 2.04198 0.00001 0.00000 -0.00082 -0.00082 2.04116 R9 2.30825 0.00381 0.00000 -0.02528 -0.02528 2.28297 R10 2.24287 0.01156 0.00000 0.00227 0.00227 2.24514 A1 1.83149 -0.02508 0.00000 0.03206 0.03206 1.86355 A2 2.61786 -0.02008 0.00000 -0.08714 -0.08714 2.53072 A3 2.01899 0.00665 0.00000 -0.01302 -0.01310 2.00589 A4 2.13737 -0.00902 0.00000 0.01379 0.01371 2.15109 A5 2.12255 0.00220 0.00000 0.00123 0.00115 2.12370 A6 1.90178 0.00273 0.00000 0.01294 0.01294 1.91472 A7 2.01750 -0.00111 0.00000 0.02066 0.02003 2.03753 A8 2.03999 -0.00046 0.00000 0.00411 0.00348 2.04347 A9 2.02116 0.00018 0.00000 0.01613 0.01536 2.03652 A10 2.52027 -0.01427 0.00000 0.03967 0.03967 2.55994 A11 1.89311 -0.01311 0.00000 0.01257 0.01257 1.90568 D1 0.43914 -0.01004 0.00000 -0.00037 -0.00037 0.43877 D2 -2.58370 -0.00420 0.00000 -0.00209 -0.00206 -2.58576 D3 0.46011 -0.00597 0.00000 0.02066 0.02063 0.48074 D4 -0.42771 -0.00327 0.00000 0.02055 0.02055 -0.40716 D5 0.12260 -0.00165 0.00000 0.02311 0.02301 0.14561 D6 -2.92211 0.00079 0.00000 -0.00020 -0.00009 -2.92220 D7 0.78644 0.00245 0.00000 -0.10537 -0.10563 0.68082 D8 -3.02492 0.00054 0.00000 -0.04112 -0.04099 -3.06592 D9 -2.45866 0.00076 0.00000 -0.08202 -0.08215 -2.54080 D10 0.01316 -0.00115 0.00000 -0.01777 -0.01751 -0.00435 D11 2.94470 -0.00011 0.00000 -0.01901 -0.01901 2.92568 Item Value Threshold Converged? Maximum Force 0.025081 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.127008 0.001800 NO RMS Displacement 0.059138 0.001200 NO Predicted change in Energy= 5.067704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011343 -0.026500 -0.026636 2 1 0 -0.067210 -0.053405 0.959797 3 6 0 1.270304 -0.006037 -0.334693 4 8 0 1.567294 0.658200 -1.436288 5 1 0 0.780685 1.130211 -1.756360 6 6 0 2.251114 -0.552474 0.469402 7 6 0 1.933131 0.405537 2.228287 8 8 0 0.744926 0.336325 2.435349 9 8 0 2.995443 0.738105 2.643525 10 1 0 2.012875 -1.486577 0.961724 11 1 0 3.275888 -0.416859 0.156140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.988380 0.000000 3 C 1.318309 1.861959 0.000000 4 O 2.224416 2.986503 1.320198 0.000000 5 H 2.226484 3.081781 1.884654 0.971593 0.000000 6 C 2.375166 2.421607 1.380996 2.359024 3.153982 7 C 3.008706 2.412687 2.679104 3.691447 4.210783 8 O 2.600953 1.728788 2.840136 3.971078 4.266375 9 O 4.093305 3.583472 3.521312 4.323294 4.941446 10 H 2.684425 2.526012 2.103356 3.247933 3.969112 11 H 3.315370 3.457494 2.105246 2.571162 3.503872 6 7 8 9 10 6 C 0.000000 7 C 2.027949 0.000000 8 O 2.631258 1.208097 0.000000 9 O 2.635609 1.188079 2.295559 0.000000 10 H 1.082444 2.278296 2.665003 2.956874 0.000000 11 H 1.080133 2.602522 3.488245 2.756750 1.840777 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.270148 1.190118 0.106698 2 1 0 -0.352305 1.552823 0.160590 3 6 0 -1.165041 -0.122353 0.172352 4 8 0 -2.083604 -0.788599 -0.502393 5 1 0 -2.605647 -0.171739 -1.041789 6 6 0 -0.127340 -0.767586 0.815781 7 6 0 1.495391 0.024619 -0.107112 8 8 0 1.320700 1.219944 -0.120393 9 8 0 2.236034 -0.873104 -0.346014 10 1 0 0.216524 -0.330824 1.744588 11 1 0 -0.100493 -1.845211 0.747295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9845801 1.8517760 1.5072131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4793755668 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.270148 1.190118 0.106698 2 H 2 1.4430 1.100 -0.352305 1.552823 0.160590 3 C 3 1.9255 1.100 -1.165041 -0.122353 0.172352 4 O 4 1.7500 1.100 -2.083604 -0.788599 -0.502393 5 H 5 1.4430 1.100 -2.605647 -0.171739 -1.041789 6 C 6 1.9255 1.100 -0.127340 -0.767586 0.815781 7 C 7 1.9255 1.100 1.495391 0.024619 -0.107112 8 O 8 1.7500 1.100 1.320700 1.219944 -0.120393 9 O 9 1.7500 1.100 2.236034 -0.873104 -0.346014 10 H 10 1.4430 1.100 0.216524 -0.330824 1.744588 11 H 11 1.4430 1.100 -0.100493 -1.845211 0.747295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.68D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 0.009430 0.002874 -0.001008 Ang= 1.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3729675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1027 627. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 987 74. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -417.767115628 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.37936186D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.08D+02 9.13D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.18D+01 8.91D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.25D-01 1.05D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.54D-03 6.46D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 5.03D-06 4.72D-04. 29 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.35D-08 1.54D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 2.11D-11 5.07D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 3.06D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 206 with 36 vectors. Isotropic polarizability for W= 0.000000 76.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001713965 0.001137165 -0.005065966 2 1 -0.000325840 -0.002385740 0.003720206 3 6 -0.003466671 0.002508116 -0.003362982 4 8 0.000372942 -0.001424916 0.001731429 5 1 -0.000294682 0.000252556 -0.000577796 6 6 0.001215612 0.000339374 0.004129109 7 6 0.000445540 -0.003564825 -0.007553947 8 8 -0.001719313 0.001954407 0.004528701 9 8 0.002173160 0.001903685 0.003249612 10 1 -0.000101882 -0.000542628 -0.000589776 11 1 -0.000012831 -0.000177193 -0.000208590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007553947 RMS 0.002583941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007377428 RMS 0.002632241 Search for a saddle point. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.14783 0.00550 0.00997 0.01395 0.01684 Eigenvalues --- 0.02404 0.04429 0.05207 0.06437 0.08409 Eigenvalues --- 0.11292 0.12691 0.16353 0.20658 0.27446 Eigenvalues --- 0.34163 0.35930 0.36516 0.42208 0.44412 Eigenvalues --- 0.49704 0.50801 0.56518 0.69080 0.83573 Eigenvalues --- 0.97012 1.64048 Eigenvectors required to have negative eigenvalues: A10 D7 A2 A11 D9 1 0.68735 -0.25367 0.25159 0.24240 -0.21412 R9 R5 R3 D1 R10 1 -0.20545 -0.19609 0.18756 0.16959 -0.16702 RFO step: Lambda0=8.647820179D-04 Lambda=-1.02293412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05434195 RMS(Int)= 0.00463093 Iteration 2 RMS(Cart)= 0.00918436 RMS(Int)= 0.00005618 Iteration 3 RMS(Cart)= 0.00005067 RMS(Int)= 0.00005444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86777 0.00396 0.00000 -0.00871 -0.00871 1.85906 R2 2.49124 -0.00247 0.00000 0.00740 0.00740 2.49864 R3 3.26694 0.00068 0.00000 0.21707 0.21707 3.48401 R4 2.49481 -0.00153 0.00000 0.00076 0.00076 2.49557 R5 2.60970 0.00288 0.00000 -0.00669 -0.00669 2.60302 R6 1.83605 0.00054 0.00000 0.00018 0.00018 1.83623 R7 2.04552 0.00023 0.00000 -0.00110 -0.00110 2.04442 R8 2.04116 0.00002 0.00000 -0.00041 -0.00041 2.04074 R9 2.28297 0.00322 0.00000 -0.00935 -0.00935 2.27362 R10 2.24514 0.00361 0.00000 -0.00048 -0.00048 2.24466 A1 1.86355 -0.00738 0.00000 0.01630 0.01630 1.87985 A2 2.53072 -0.00597 0.00000 -0.08204 -0.08204 2.44868 A3 2.00589 0.00262 0.00000 -0.00608 -0.00611 1.99978 A4 2.15109 -0.00334 0.00000 0.00713 0.00710 2.15819 A5 2.12370 0.00070 0.00000 -0.00017 -0.00020 2.12350 A6 1.91472 0.00071 0.00000 0.00499 0.00499 1.91971 A7 2.03753 -0.00062 0.00000 0.00844 0.00829 2.04581 A8 2.04347 -0.00007 0.00000 0.00185 0.00169 2.04517 A9 2.03652 0.00010 0.00000 0.00794 0.00775 2.04427 A10 2.55994 -0.00543 0.00000 0.02202 0.02202 2.58196 A11 1.90568 -0.00411 0.00000 -0.00618 -0.00618 1.89951 D1 0.43877 -0.00187 0.00000 0.10562 0.10562 0.54439 D2 -2.58576 -0.00117 0.00000 -0.03939 -0.03938 -2.62515 D3 0.48074 -0.00154 0.00000 -0.02630 -0.02630 0.45444 D4 -0.40716 -0.00082 0.00000 -0.08076 -0.08076 -0.48792 D5 0.14561 -0.00045 0.00000 0.00937 0.00934 0.15494 D6 -2.92220 0.00011 0.00000 -0.00385 -0.00381 -2.92601 D7 0.68082 0.00082 0.00000 -0.06966 -0.06972 0.61110 D8 -3.06592 -0.00010 0.00000 -0.03724 -0.03722 -3.10313 D9 -2.54080 0.00049 0.00000 -0.05592 -0.05595 -2.59675 D10 -0.00435 -0.00043 0.00000 -0.02350 -0.02344 -0.02779 D11 2.92568 -0.00016 0.00000 -0.01033 -0.01033 2.91535 Item Value Threshold Converged? Maximum Force 0.007377 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.142158 0.001800 NO RMS Displacement 0.056800 0.001200 NO Predicted change in Energy=-1.171632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017118 -0.038525 -0.051134 2 1 0 -0.106929 -0.128632 0.924376 3 6 0 1.273909 -0.008375 -0.335062 4 8 0 1.582933 0.687469 -1.414085 5 1 0 0.803191 1.173168 -1.730754 6 6 0 2.243274 -0.583703 0.456594 7 6 0 1.941996 0.441141 2.249549 8 8 0 0.764928 0.343444 2.478753 9 8 0 3.011255 0.808847 2.613420 10 1 0 1.985584 -1.503430 0.964653 11 1 0 3.270086 -0.464880 0.143937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.983771 0.000000 3 C 1.322223 1.872794 0.000000 4 O 2.223705 2.998342 1.320600 0.000000 5 H 2.227606 3.093981 1.888274 0.971690 0.000000 6 C 2.379996 2.439132 1.377458 2.356134 3.153558 7 C 3.059633 2.505757 2.707142 3.689420 4.204231 8 O 2.675411 1.843658 2.881040 3.992702 4.290671 9 O 4.121763 3.668079 3.518489 4.275000 4.886730 10 H 2.681154 2.504057 2.104977 3.258920 3.978373 11 H 3.320474 3.482295 2.102989 2.569403 3.504746 6 7 8 9 10 6 C 0.000000 7 C 2.087046 0.000000 8 O 2.670999 1.203150 0.000000 9 O 2.679718 1.187823 2.297982 0.000000 10 H 1.081863 2.331140 2.682060 3.019447 0.000000 11 H 1.079915 2.649207 3.518604 2.790648 1.844480 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.304564 1.194719 0.079998 2 1 0 -0.413339 1.595169 0.194731 3 6 0 -1.171177 -0.117328 0.174935 4 8 0 -2.052287 -0.810939 -0.522586 5 1 0 -2.562284 -0.216865 -1.098051 6 6 0 -0.157859 -0.732874 0.876134 7 6 0 1.517018 0.026913 -0.110412 8 8 0 1.362611 1.219980 -0.128240 9 8 0 2.218326 -0.901049 -0.351199 10 1 0 0.182855 -0.248099 1.781305 11 1 0 -0.127816 -1.812150 0.854301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8457377 1.8331546 1.4999045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.8903375172 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.304564 1.194719 0.079998 2 H 2 1.4430 1.100 -0.413339 1.595169 0.194731 3 C 3 1.9255 1.100 -1.171177 -0.117328 0.174935 4 O 4 1.7500 1.100 -2.052287 -0.810939 -0.522586 5 H 5 1.4430 1.100 -2.562284 -0.216865 -1.098051 6 C 6 1.9255 1.100 -0.157859 -0.732874 0.876134 7 C 7 1.9255 1.100 1.517018 0.026913 -0.110412 8 O 8 1.7500 1.100 1.362611 1.219980 -0.128240 9 O 9 1.7500 1.100 2.218326 -0.901049 -0.351199 10 H 10 1.4430 1.100 0.182855 -0.248099 1.781305 11 H 11 1.4430 1.100 -0.127816 -1.812150 0.854301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.56D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999942 0.010223 0.003218 0.000610 Ang= 1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3636603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 652 211. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 947 740. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -417.767290237 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.39181992D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.07D+02 9.17D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.07D+01 8.90D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.12D-01 9.18D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.53D-03 6.64D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 4.97D-06 5.26D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.28D-08 1.42D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.77D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.41D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078037 0.001024710 -0.001342661 2 1 0.000014525 -0.001407254 0.000625040 3 6 -0.000082223 -0.000291602 0.000335550 4 8 0.000071666 0.000189252 -0.000292887 5 1 0.000048443 -0.000022677 -0.000004901 6 6 -0.000318132 0.000101808 0.000124752 7 6 0.000220440 0.000530123 0.001002044 8 8 0.000630626 0.000214235 0.000078828 9 8 -0.000515350 -0.000609618 -0.000905601 10 1 -0.000070674 0.000188503 0.000245241 11 1 0.000078714 0.000082521 0.000134595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407254 RMS 0.000524083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002862595 RMS 0.000892534 Search for a saddle point. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.14710 0.00429 0.00742 0.01300 0.01516 Eigenvalues --- 0.02448 0.04080 0.05136 0.05758 0.07856 Eigenvalues --- 0.11095 0.12431 0.16527 0.20453 0.27259 Eigenvalues --- 0.31682 0.36098 0.36567 0.40985 0.45025 Eigenvalues --- 0.48755 0.50663 0.56082 0.70118 0.83262 Eigenvalues --- 0.90223 1.43936 Eigenvectors required to have negative eigenvalues: A10 A2 A11 D7 D1 1 0.69731 0.26112 0.25872 -0.23742 0.21116 R9 D9 R5 R3 R10 1 -0.19580 -0.19196 -0.18440 0.17049 -0.16456 RFO step: Lambda0=7.571794868D-07 Lambda=-1.97622701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02873108 RMS(Int)= 0.00179102 Iteration 2 RMS(Cart)= 0.00419813 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85906 0.00087 0.00000 -0.00281 -0.00281 1.85625 R2 2.49864 -0.00039 0.00000 -0.00115 -0.00115 2.49749 R3 3.48401 0.00034 0.00000 0.11511 0.11511 3.59912 R4 2.49557 0.00036 0.00000 -0.00088 -0.00088 2.49469 R5 2.60302 -0.00008 0.00000 0.00147 0.00147 2.60449 R6 1.83623 -0.00005 0.00000 -0.00002 -0.00002 1.83621 R7 2.04442 -0.00003 0.00000 0.00003 0.00003 2.04446 R8 2.04074 0.00004 0.00000 -0.00000 -0.00000 2.04074 R9 2.27362 -0.00030 0.00000 -0.00017 -0.00017 2.27345 R10 2.24466 -0.00093 0.00000 0.00200 0.00200 2.24666 A1 1.87985 -0.00286 0.00000 0.00519 0.00519 1.88504 A2 2.44868 -0.00209 0.00000 -0.06135 -0.06135 2.38733 A3 1.99978 0.00058 0.00000 -0.00164 -0.00164 1.99815 A4 2.15819 -0.00101 0.00000 0.00218 0.00218 2.16037 A5 2.12350 0.00041 0.00000 -0.00062 -0.00062 2.12288 A6 1.91971 0.00004 0.00000 0.00220 0.00220 1.92191 A7 2.04581 0.00006 0.00000 -0.00053 -0.00054 2.04527 A8 2.04517 0.00018 0.00000 -0.00278 -0.00279 2.04237 A9 2.04427 -0.00000 0.00000 -0.00117 -0.00118 2.04309 A10 2.58196 0.00173 0.00000 -0.00364 -0.00364 2.57832 A11 1.89951 -0.00161 0.00000 -0.00962 -0.00962 1.88989 D1 0.54439 -0.00115 0.00000 0.08265 0.08265 0.62704 D2 -2.62515 -0.00075 0.00000 -0.05236 -0.05236 -2.67751 D3 0.45444 -0.00105 0.00000 -0.05375 -0.05375 0.40070 D4 -0.48792 -0.00056 0.00000 -0.07342 -0.07342 -0.56134 D5 0.15494 -0.00019 0.00000 -0.00622 -0.00622 0.14872 D6 -2.92601 0.00016 0.00000 -0.00498 -0.00498 -2.93099 D7 0.61110 -0.00013 0.00000 -0.00427 -0.00428 0.60682 D8 -3.10313 0.00029 0.00000 -0.01248 -0.01248 -3.11561 D9 -2.59675 -0.00045 0.00000 -0.00578 -0.00578 -2.60253 D10 -0.02779 -0.00003 0.00000 -0.01399 -0.01399 -0.04178 D11 2.91535 0.00007 0.00000 0.00692 0.00692 2.92227 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.094580 0.001800 NO RMS Displacement 0.027338 0.001200 NO Predicted change in Energy=-1.019404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021634 -0.033306 -0.061559 2 1 0 -0.127278 -0.178681 0.904149 3 6 0 1.271860 -0.003793 -0.331136 4 8 0 1.591766 0.699481 -1.401565 5 1 0 0.815390 1.184849 -1.726866 6 6 0 2.234247 -0.584951 0.466113 7 6 0 1.952342 0.447658 2.244005 8 8 0 0.779966 0.346444 2.494290 9 8 0 3.024709 0.827684 2.589030 10 1 0 1.969512 -1.505455 0.969157 11 1 0 3.262228 -0.473404 0.154628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.982286 0.000000 3 C 1.321616 1.874594 0.000000 4 O 2.221633 3.007091 1.320134 0.000000 5 H 2.226603 3.109675 1.889258 0.971680 0.000000 6 C 2.381543 2.435926 1.378238 2.356007 3.155076 7 C 3.073033 2.551928 2.701521 3.672003 4.195703 8 O 2.705390 1.904573 2.889232 3.995165 4.303759 9 O 4.128817 3.713034 3.505881 4.242005 4.861647 10 H 2.682212 2.482154 2.105343 3.259564 3.979733 11 H 3.320267 3.483877 2.101919 2.566678 3.503831 6 7 8 9 10 6 C 0.000000 7 C 2.075248 0.000000 8 O 2.663820 1.203059 0.000000 9 O 2.669671 1.188879 2.297703 0.000000 10 H 1.081880 2.332420 2.677794 3.030011 0.000000 11 H 1.079912 2.632423 3.508247 2.770479 1.843828 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.324195 1.192938 0.061761 2 1 0 -0.453507 1.617531 0.224576 3 6 0 -1.168865 -0.114525 0.176134 4 8 0 -2.033044 -0.831028 -0.518540 5 1 0 -2.553041 -0.253802 -1.102129 6 6 0 -0.150001 -0.705481 0.891834 7 6 0 1.513823 0.026772 -0.109241 8 8 0 1.373601 1.221266 -0.138805 9 8 0 2.204831 -0.910465 -0.349091 10 1 0 0.179852 -0.201284 1.790415 11 1 0 -0.112591 -1.784745 0.892177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8162403 1.8382354 1.5037799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.8339685266 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.324195 1.192938 0.061761 2 H 2 1.4430 1.100 -0.453507 1.617531 0.224576 3 C 3 1.9255 1.100 -1.168865 -0.114525 0.176134 4 O 4 1.7500 1.100 -2.033044 -0.831028 -0.518540 5 H 5 1.4430 1.100 -2.553041 -0.253802 -1.102129 6 C 6 1.9255 1.100 -0.150001 -0.705481 0.891834 7 C 7 1.9255 1.100 1.513823 0.026772 -0.109241 8 O 8 1.7500 1.100 1.373601 1.221266 -0.138805 9 O 9 1.7500 1.100 2.204831 -0.910465 -0.349091 10 H 10 1.4430 1.100 0.179852 -0.201284 1.790415 11 H 11 1.4430 1.100 -0.112591 -1.784745 0.892177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.50D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007065 0.000206 -0.001364 Ang= 0.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3656448. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 995 108. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 946 779. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -417.767404574 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.38775050D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.07D+02 9.17D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.08D+01 9.31D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.13D-01 9.05D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.54D-03 7.10D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 4.99D-06 5.27D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.27D-08 1.54D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.74D-11 4.42D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.33D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000203595 0.000202173 -0.000117089 2 1 -0.000018749 -0.000333150 -0.000058882 3 6 0.000296391 -0.000207478 0.000331727 4 8 0.000014860 0.000159005 -0.000145407 5 1 0.000021150 0.000012155 -0.000001678 6 6 -0.000209195 0.000095367 -0.000122816 7 6 -0.000115802 0.000414573 0.000854097 8 8 0.000557020 -0.000075704 -0.000348174 9 8 -0.000351702 -0.000456626 -0.000633872 10 1 -0.000027974 0.000151535 0.000187362 11 1 0.000037596 0.000038150 0.000054732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854097 RMS 0.000286973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001308165 RMS 0.000503533 Search for a saddle point. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.14344 0.00355 0.00672 0.01301 0.01484 Eigenvalues --- 0.02456 0.04169 0.05173 0.05650 0.08026 Eigenvalues --- 0.11145 0.12494 0.16640 0.20435 0.27373 Eigenvalues --- 0.32229 0.36092 0.36562 0.41566 0.45292 Eigenvalues --- 0.49331 0.50778 0.56464 0.69958 0.83183 Eigenvalues --- 0.93496 1.44724 Eigenvectors required to have negative eigenvalues: A10 A11 A2 D7 D1 1 0.69634 0.26081 0.24703 -0.23741 0.23381 R9 D9 R5 R10 R3 1 -0.19522 -0.19369 -0.18742 -0.16616 0.16530 RFO step: Lambda0=2.516143255D-07 Lambda=-2.11613171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01090388 RMS(Int)= 0.00018811 Iteration 2 RMS(Cart)= 0.00040915 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85625 -0.00014 0.00000 -0.00131 -0.00131 1.85494 R2 2.49749 0.00007 0.00000 -0.00044 -0.00044 2.49705 R3 3.59912 -0.00009 0.00000 0.04196 0.04196 3.64108 R4 2.49469 0.00021 0.00000 -0.00047 -0.00047 2.49422 R5 2.60449 -0.00018 0.00000 0.00065 0.00065 2.60514 R6 1.83621 -0.00001 0.00000 0.00004 0.00004 1.83625 R7 2.04446 -0.00003 0.00000 0.00003 0.00003 2.04448 R8 2.04074 0.00002 0.00000 -0.00000 -0.00000 2.04073 R9 2.27345 -0.00050 0.00000 0.00006 0.00006 2.27351 R10 2.24666 -0.00064 0.00000 0.00097 0.00097 2.24763 A1 1.88504 -0.00131 0.00000 0.00207 0.00207 1.88712 A2 2.38733 -0.00104 0.00000 -0.02411 -0.02411 2.36322 A3 1.99815 0.00016 0.00000 -0.00041 -0.00041 1.99774 A4 2.16037 -0.00032 0.00000 0.00067 0.00067 2.16105 A5 2.12288 0.00015 0.00000 -0.00033 -0.00033 2.12255 A6 1.92191 0.00003 0.00000 0.00088 0.00088 1.92279 A7 2.04527 0.00009 0.00000 -0.00047 -0.00047 2.04480 A8 2.04237 0.00007 0.00000 -0.00111 -0.00111 2.04126 A9 2.04309 -0.00000 0.00000 -0.00070 -0.00071 2.04238 A10 2.57832 0.00126 0.00000 -0.00245 -0.00245 2.57587 A11 1.88989 -0.00095 0.00000 -0.00313 -0.00313 1.88676 D1 0.62704 -0.00105 0.00000 0.02150 0.02150 0.64854 D2 -2.67751 -0.00040 0.00000 -0.01712 -0.01712 -2.69463 D3 0.40070 -0.00058 0.00000 -0.01823 -0.01823 0.38246 D4 -0.56134 -0.00036 0.00000 -0.02239 -0.02239 -0.58373 D5 0.14872 -0.00010 0.00000 -0.00354 -0.00354 0.14518 D6 -2.93099 0.00010 0.00000 -0.00249 -0.00249 -2.93349 D7 0.60682 -0.00012 0.00000 -0.00133 -0.00133 0.60549 D8 -3.11561 0.00016 0.00000 -0.00547 -0.00547 -3.12108 D9 -2.60253 -0.00032 0.00000 -0.00252 -0.00252 -2.60505 D10 -0.04178 -0.00004 0.00000 -0.00666 -0.00666 -0.04844 D11 2.92227 0.00006 0.00000 0.00557 0.00557 2.92784 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.033574 0.001800 NO RMS Displacement 0.010714 0.001200 NO Predicted change in Energy=-1.049829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023808 -0.032961 -0.065761 2 1 0 -0.136245 -0.196447 0.895567 3 6 0 1.270766 -0.001724 -0.328744 4 8 0 1.594856 0.704473 -1.395677 5 1 0 0.819188 1.187689 -1.725894 6 6 0 2.230646 -0.582860 0.472129 7 6 0 1.956994 0.447857 2.238594 8 8 0 0.786200 0.348454 2.497019 9 8 0 3.031314 0.829081 2.577944 10 1 0 1.964067 -1.503795 0.973438 11 1 0 3.259130 -0.473239 0.161631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.981592 0.000000 3 C 1.321385 1.875243 0.000000 4 O 2.220936 3.009679 1.319884 0.000000 5 H 2.226358 3.114602 1.889617 0.971701 0.000000 6 C 2.382074 2.435321 1.378582 2.355877 3.155688 7 C 3.076494 2.569144 2.695229 3.661273 4.190361 8 O 2.714670 1.926777 2.888316 3.991711 4.305624 9 O 4.131110 3.730353 3.498372 4.227127 4.852332 10 H 2.682338 2.475183 2.105365 3.259673 3.980104 11 H 3.320126 3.484802 2.101520 2.565545 3.503534 6 7 8 9 10 6 C 0.000000 7 C 2.063410 0.000000 8 O 2.655927 1.203089 0.000000 9 O 2.658779 1.189392 2.297409 0.000000 10 H 1.081895 2.325858 2.671984 3.025850 0.000000 11 H 1.079910 2.618731 3.499229 2.754362 1.843439 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.333326 1.190979 0.057484 2 1 0 -0.471632 1.626471 0.234551 3 6 0 -1.166367 -0.114374 0.176795 4 8 0 -2.023559 -0.840594 -0.515967 5 1 0 -2.550693 -0.270219 -1.099922 6 6 0 -0.142159 -0.694484 0.894402 7 6 0 1.509899 0.027717 -0.108988 8 8 0 1.373547 1.222491 -0.145691 9 8 0 2.199542 -0.911930 -0.345864 10 1 0 0.184229 -0.183431 1.790389 11 1 0 -0.099783 -1.773535 0.902035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8118100 1.8437164 1.5072003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.9794753398 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.333326 1.190979 0.057484 2 H 2 1.4430 1.100 -0.471632 1.626471 0.234551 3 C 3 1.9255 1.100 -1.166367 -0.114374 0.176795 4 O 4 1.7500 1.100 -2.023559 -0.840594 -0.515967 5 H 5 1.4430 1.100 -2.550693 -0.270219 -1.099922 6 C 6 1.9255 1.100 -0.142159 -0.694484 0.894402 7 C 7 1.9255 1.100 1.509899 0.027717 -0.108988 8 O 8 1.7500 1.100 1.373547 1.222491 -0.145691 9 O 9 1.7500 1.100 2.199542 -0.911930 -0.345864 10 H 10 1.4430 1.100 0.184229 -0.183431 1.790389 11 H 11 1.4430 1.100 -0.099783 -1.773535 0.902035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.48D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002788 -0.000216 -0.001156 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3663075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 958 738. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 957 708. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -417.767415375 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.38331068D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.07D+02 9.16D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.08D+01 9.51D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.16D-01 9.09D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.55D-03 7.23D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 5.10D-06 5.23D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.27D-08 1.60D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.76D-11 4.50D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.35D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017925 0.000037292 -0.000005947 2 1 0.000005205 -0.000064516 -0.000009255 3 6 0.000021456 -0.000014835 0.000028878 4 8 0.000001731 0.000024850 -0.000008866 5 1 -0.000002811 0.000011008 -0.000001184 6 6 -0.000012962 0.000009607 -0.000015444 7 6 -0.000010112 0.000020253 0.000079357 8 8 0.000043289 0.000000598 -0.000022321 9 8 -0.000029857 -0.000046732 -0.000051829 10 1 -0.000001752 0.000018946 0.000007996 11 1 0.000003737 0.000003531 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079357 RMS 0.000027116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110525 RMS 0.000041013 Search for a saddle point. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.14052 0.00281 0.00649 0.01303 0.01459 Eigenvalues --- 0.02444 0.04234 0.05206 0.05676 0.08139 Eigenvalues --- 0.11169 0.12529 0.16669 0.20433 0.27445 Eigenvalues --- 0.32706 0.36078 0.36561 0.41890 0.45405 Eigenvalues --- 0.49653 0.50838 0.56659 0.69897 0.83343 Eigenvalues --- 0.95658 1.48130 Eigenvectors required to have negative eigenvalues: A10 A11 D7 A2 D1 1 0.69633 0.25996 -0.23952 0.23922 0.23638 D9 R9 R5 R10 R3 1 -0.19744 -0.19519 -0.18980 -0.16721 0.16379 RFO step: Lambda0=6.072832875D-09 Lambda=-5.32971078D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181343 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85494 -0.00000 0.00000 -0.00026 -0.00026 1.85468 R2 2.49705 0.00001 0.00000 -0.00010 -0.00010 2.49695 R3 3.64108 0.00000 0.00000 0.00767 0.00767 3.64875 R4 2.49422 0.00002 0.00000 -0.00010 -0.00010 2.49412 R5 2.60514 -0.00002 0.00000 0.00014 0.00014 2.60528 R6 1.83625 0.00000 0.00000 0.00001 0.00001 1.83626 R7 2.04448 -0.00001 0.00000 0.00001 0.00001 2.04449 R8 2.04073 0.00000 0.00000 -0.00000 -0.00000 2.04073 R9 2.27351 -0.00004 0.00000 0.00001 0.00001 2.27352 R10 2.24763 -0.00005 0.00000 0.00019 0.00019 2.24781 A1 1.88712 -0.00008 0.00000 0.00038 0.00038 1.88750 A2 2.36322 -0.00007 0.00000 -0.00462 -0.00462 2.35860 A3 1.99774 0.00002 0.00000 -0.00006 -0.00006 1.99768 A4 2.16105 -0.00003 0.00000 0.00008 0.00008 2.16113 A5 2.12255 0.00001 0.00000 -0.00003 -0.00003 2.12252 A6 1.92279 0.00001 0.00000 0.00019 0.00019 1.92298 A7 2.04480 0.00000 0.00000 -0.00018 -0.00018 2.04462 A8 2.04126 0.00001 0.00000 -0.00018 -0.00018 2.04108 A9 2.04238 0.00000 0.00000 -0.00015 -0.00015 2.04223 A10 2.57587 0.00011 0.00000 -0.00048 -0.00048 2.57539 A11 1.88676 -0.00008 0.00000 -0.00050 -0.00050 1.88626 D1 0.64854 -0.00009 0.00000 0.00502 0.00502 0.65356 D2 -2.69463 -0.00004 0.00000 -0.00341 -0.00341 -2.69804 D3 0.38246 -0.00006 0.00000 -0.00358 -0.00358 0.37888 D4 -0.58373 -0.00005 0.00000 -0.00580 -0.00580 -0.58953 D5 0.14518 -0.00001 0.00000 -0.00086 -0.00086 0.14433 D6 -2.93349 0.00000 0.00000 -0.00070 -0.00070 -2.93418 D7 0.60549 -0.00002 0.00000 -0.00024 -0.00024 0.60525 D8 -3.12108 0.00001 0.00000 -0.00115 -0.00115 -3.12224 D9 -2.60505 -0.00003 0.00000 -0.00042 -0.00042 -2.60547 D10 -0.04844 -0.00001 0.00000 -0.00133 -0.00133 -0.04977 D11 2.92784 0.00001 0.00000 0.00186 0.00186 2.92970 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006652 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-2.634491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.024123 -0.032915 -0.066410 2 1 0 -0.137635 -0.199967 0.894040 3 6 0 1.270587 -0.001334 -0.328404 4 8 0 1.595264 0.705402 -1.394738 5 1 0 0.819644 1.188083 -1.725867 6 6 0 2.230115 -0.582509 0.472987 7 6 0 1.957792 0.448076 2.238002 8 8 0 0.787134 0.349618 2.497439 9 8 0 3.032514 0.828984 2.576782 10 1 0 1.963168 -1.503538 0.973934 11 1 0 3.258648 -0.473375 0.162483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.981456 0.000000 3 C 1.321329 1.875343 0.000000 4 O 2.220807 3.010172 1.319833 0.000000 5 H 2.226337 3.115602 1.889699 0.971707 0.000000 6 C 2.382140 2.435130 1.378654 2.355875 3.155849 7 C 3.077280 2.572354 2.694561 3.659842 4.189898 8 O 2.716209 1.930836 2.888301 3.991078 4.305856 9 O 4.131872 3.733658 3.497702 4.225391 4.851653 10 H 2.682233 2.473671 2.105320 3.259659 3.980125 11 H 3.320088 3.484919 2.101471 2.565404 3.503577 6 7 8 9 10 6 C 0.000000 7 C 2.061927 0.000000 8 O 2.655082 1.203097 0.000000 9 O 2.657463 1.189492 2.297351 0.000000 10 H 1.081898 2.325229 2.671761 3.025439 0.000000 11 H 1.079909 2.617074 3.498245 2.752474 1.843355 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.334891 1.190570 0.057245 2 1 0 -0.474871 1.627785 0.237425 3 6 0 -1.166107 -0.114465 0.176852 4 8 0 -2.022109 -0.841955 -0.515953 5 1 0 -2.550526 -0.272463 -1.099622 6 6 0 -0.141110 -0.693100 0.894660 7 6 0 1.509467 0.027960 -0.108939 8 8 0 1.373431 1.222733 -0.147074 9 8 0 2.199246 -0.911896 -0.345086 10 1 0 0.184562 -0.181191 1.790423 11 1 0 -0.098083 -1.772117 0.903278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8112419 1.8441952 1.5075206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.9900085460 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.334891 1.190570 0.057245 2 H 2 1.4430 1.100 -0.474871 1.627785 0.237425 3 C 3 1.9255 1.100 -1.166107 -0.114465 0.176852 4 O 4 1.7500 1.100 -2.022109 -0.841955 -0.515953 5 H 5 1.4430 1.100 -2.550526 -0.272463 -1.099622 6 C 6 1.9255 1.100 -0.141110 -0.693100 0.894660 7 C 7 1.9255 1.100 1.509467 0.027960 -0.108939 8 O 8 1.7500 1.100 1.373431 1.222733 -0.147074 9 O 9 1.7500 1.100 2.199246 -0.911896 -0.345086 10 H 10 1.4430 1.100 0.184562 -0.181191 1.790423 11 H 11 1.4430 1.100 -0.098083 -1.772117 0.903278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.47D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000349 -0.000011 -0.000211 Ang= 0.05 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. Inv3: Mode=1 IEnd= 3669708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 604 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 955 749. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -417.767415564 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.38246113D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.07D+02 9.16D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.08D+01 9.54D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.17D-01 9.11D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.55D-03 7.26D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 5.11D-06 5.23D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.27D-08 1.61D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.76D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.35D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000146 0.000000669 0.000001137 2 1 0.000000763 -0.000006078 -0.000000999 3 6 0.000000939 0.000003684 0.000001802 4 8 -0.000002118 0.000010974 0.000002485 5 1 -0.000003696 0.000010427 0.000005138 6 6 -0.000000022 0.000002222 -0.000004426 7 6 -0.000000339 -0.000005679 0.000005853 8 8 0.000002675 -0.000011715 0.000000185 9 8 -0.000002128 -0.000009903 -0.000000103 10 1 0.000002995 0.000000067 -0.000007785 11 1 0.000001076 0.000005332 -0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011715 RMS 0.000004880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006742 RMS 0.000002529 Search for a saddle point. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14018 0.00271 0.00646 0.01304 0.01456 Eigenvalues --- 0.02444 0.04244 0.05209 0.05675 0.08158 Eigenvalues --- 0.11175 0.12536 0.16673 0.20433 0.27455 Eigenvalues --- 0.32778 0.36077 0.36561 0.41940 0.45426 Eigenvalues --- 0.49708 0.50850 0.56689 0.69879 0.83345 Eigenvalues --- 0.95931 1.48441 Eigenvectors required to have negative eigenvalues: A10 A11 D7 A2 D1 1 0.69623 0.26004 -0.23968 0.23810 0.23725 D9 R9 R5 R10 R3 1 -0.19778 -0.19519 -0.19016 -0.16739 0.16345 RFO step: Lambda0=1.247339732D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85468 -0.00000 0.00000 -0.00000 -0.00000 1.85468 R2 2.49695 0.00000 0.00000 -0.00000 -0.00000 2.49695 R3 3.64875 -0.00000 0.00000 0.00012 0.00012 3.64887 R4 2.49412 0.00000 0.00000 -0.00000 -0.00000 2.49412 R5 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R6 1.83626 0.00000 0.00000 0.00000 0.00000 1.83626 R7 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R8 2.04073 0.00000 0.00000 -0.00000 -0.00000 2.04073 R9 2.27352 -0.00000 0.00000 -0.00000 -0.00000 2.27352 R10 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24782 A1 1.88750 -0.00000 0.00000 0.00001 0.00001 1.88750 A2 2.35860 -0.00000 0.00000 -0.00008 -0.00008 2.35852 A3 1.99768 0.00000 0.00000 0.00000 0.00000 1.99768 A4 2.16113 -0.00000 0.00000 -0.00000 -0.00000 2.16112 A5 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A6 1.92298 0.00000 0.00000 0.00001 0.00001 1.92299 A7 2.04462 -0.00000 0.00000 -0.00001 -0.00001 2.04461 A8 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 A9 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 A10 2.57539 0.00001 0.00000 -0.00000 -0.00000 2.57538 A11 1.88626 -0.00001 0.00000 -0.00001 -0.00001 1.88625 D1 0.65356 -0.00001 0.00000 0.00009 0.00009 0.65364 D2 -2.69804 -0.00000 0.00000 -0.00008 -0.00008 -2.69812 D3 0.37888 -0.00000 0.00000 -0.00007 -0.00007 0.37881 D4 -0.58953 -0.00000 0.00000 -0.00012 -0.00012 -0.58965 D5 0.14433 -0.00000 0.00000 -0.00005 -0.00005 0.14428 D6 -2.93418 -0.00000 0.00000 -0.00005 -0.00005 -2.93424 D7 0.60525 -0.00000 0.00000 0.00000 0.00000 0.60525 D8 -3.12224 0.00000 0.00000 -0.00002 -0.00002 -3.12225 D9 -2.60547 -0.00000 0.00000 0.00001 0.00001 -2.60546 D10 -0.04977 -0.00000 0.00000 -0.00001 -0.00001 -0.04979 D11 2.92970 0.00000 0.00000 0.00007 0.00007 2.92978 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.341934D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9815 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3213 -DE/DX = 0.0 ! ! R3 R(2,8) 1.9308 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3198 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3787 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9717 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0819 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0799 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2031 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1455 -DE/DX = 0.0 ! ! A2 A(1,2,8) 135.1376 -DE/DX = 0.0 ! ! A3 A(1,3,4) 114.4588 -DE/DX = 0.0 ! ! A4 A(1,3,6) 123.8234 -DE/DX = 0.0 ! ! A5 A(4,3,6) 121.6114 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.1787 -DE/DX = 0.0 ! ! A7 A(3,6,10) 117.1482 -DE/DX = 0.0 ! ! A8 A(3,6,11) 116.9454 -DE/DX = 0.0 ! ! A9 A(10,6,11) 117.0113 -DE/DX = 0.0 ! ! A10 A(8,7,9) 147.5588 -DE/DX = 0.0 ! ! A11 A(2,8,7) 108.0746 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 37.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,4) -154.5863 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 21.7085 -DE/DX = 0.0 ! ! D4 D(1,2,8,7) -33.7774 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 8.2694 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) -168.1163 -DE/DX = 0.0 ! ! D7 D(1,3,6,10) 34.6784 -DE/DX = 0.0 ! ! D8 D(1,3,6,11) -178.8909 -DE/DX = 0.0 ! ! D9 D(4,3,6,10) -149.2823 -DE/DX = 0.0 ! ! D10 D(4,3,6,11) -2.8517 -DE/DX = 0.0 ! ! D11 D(9,7,8,2) 167.8596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.024123 -0.032915 -0.066410 2 1 0 -0.137635 -0.199967 0.894040 3 6 0 1.270587 -0.001334 -0.328404 4 8 0 1.595264 0.705402 -1.394738 5 1 0 0.819644 1.188083 -1.725867 6 6 0 2.230115 -0.582509 0.472987 7 6 0 1.957792 0.448076 2.238002 8 8 0 0.787134 0.349618 2.497439 9 8 0 3.032514 0.828984 2.576782 10 1 0 1.963168 -1.503538 0.973934 11 1 0 3.258648 -0.473375 0.162483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.981456 0.000000 3 C 1.321329 1.875343 0.000000 4 O 2.220807 3.010172 1.319833 0.000000 5 H 2.226337 3.115602 1.889699 0.971707 0.000000 6 C 2.382140 2.435130 1.378654 2.355875 3.155849 7 C 3.077280 2.572354 2.694561 3.659842 4.189898 8 O 2.716209 1.930836 2.888301 3.991078 4.305856 9 O 4.131872 3.733658 3.497702 4.225391 4.851653 10 H 2.682233 2.473671 2.105320 3.259659 3.980125 11 H 3.320088 3.484919 2.101471 2.565404 3.503577 6 7 8 9 10 6 C 0.000000 7 C 2.061927 0.000000 8 O 2.655082 1.203097 0.000000 9 O 2.657463 1.189492 2.297351 0.000000 10 H 1.081898 2.325229 2.671761 3.025439 0.000000 11 H 1.079909 2.617074 3.498245 2.752474 1.843355 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.334891 1.190570 0.057245 2 1 0 -0.474871 1.627785 0.237425 3 6 0 -1.166107 -0.114465 0.176852 4 8 0 -2.022109 -0.841955 -0.515953 5 1 0 -2.550526 -0.272463 -1.099622 6 6 0 -0.141110 -0.693100 0.894660 7 6 0 1.509467 0.027960 -0.108939 8 8 0 1.373431 1.222733 -0.147074 9 8 0 2.199246 -0.911896 -0.345086 10 1 0 0.184562 -0.181191 1.790423 11 1 0 -0.098083 -1.772117 0.903278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8112419 1.8441952 1.5075206 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20657 -19.20005 -19.15542 -19.15277 -10.34468 Alpha occ. eigenvalues -- -10.33770 -10.18479 -1.16343 -1.11888 -1.08456 Alpha occ. eigenvalues -- -1.05863 -0.79108 -0.66731 -0.62285 -0.54732 Alpha occ. eigenvalues -- -0.53031 -0.51057 -0.48969 -0.48350 -0.46766 Alpha occ. eigenvalues -- -0.44466 -0.43214 -0.41202 -0.37995 -0.33613 Alpha occ. eigenvalues -- -0.33083 -0.26113 Alpha virt. eigenvalues -- -0.05478 -0.00729 0.01818 0.02842 0.03570 Alpha virt. eigenvalues -- 0.04240 0.04958 0.05965 0.07164 0.07722 Alpha virt. eigenvalues -- 0.07954 0.09633 0.11100 0.11966 0.13778 Alpha virt. eigenvalues -- 0.14343 0.15158 0.17236 0.18425 0.19746 Alpha virt. eigenvalues -- 0.20783 0.21036 0.21512 0.23033 0.24469 Alpha virt. eigenvalues -- 0.26011 0.26567 0.27133 0.27391 0.27977 Alpha virt. eigenvalues -- 0.28672 0.29478 0.30523 0.31053 0.32738 Alpha virt. eigenvalues -- 0.34765 0.36727 0.37891 0.41653 0.45185 Alpha virt. eigenvalues -- 0.48154 0.48476 0.52085 0.52925 0.54574 Alpha virt. eigenvalues -- 0.56339 0.61401 0.61754 0.63140 0.65186 Alpha virt. eigenvalues -- 0.68051 0.70267 0.71001 0.73258 0.73981 Alpha virt. eigenvalues -- 0.75149 0.78989 0.80778 0.85113 0.89711 Alpha virt. eigenvalues -- 0.91207 0.96991 0.98391 0.99701 1.00622 Alpha virt. eigenvalues -- 1.01219 1.03154 1.05053 1.06700 1.06980 Alpha virt. eigenvalues -- 1.09756 1.12745 1.14078 1.14280 1.17318 Alpha virt. eigenvalues -- 1.18116 1.21011 1.24162 1.26725 1.33607 Alpha virt. eigenvalues -- 1.35966 1.36147 1.37638 1.40489 1.45423 Alpha virt. eigenvalues -- 1.49782 1.50843 1.52043 1.55886 1.62354 Alpha virt. eigenvalues -- 1.65919 1.66568 1.68731 1.71665 1.76875 Alpha virt. eigenvalues -- 1.77818 1.80985 1.84473 1.88562 1.94412 Alpha virt. eigenvalues -- 1.99161 2.01186 2.06013 2.14572 2.18057 Alpha virt. eigenvalues -- 2.21238 2.22477 2.27096 2.32708 2.33689 Alpha virt. eigenvalues -- 2.36222 2.39769 2.46035 2.50084 2.57150 Alpha virt. eigenvalues -- 2.59535 2.61086 2.65113 2.69297 2.77947 Alpha virt. eigenvalues -- 2.80862 2.82471 2.83826 2.90598 2.93067 Alpha virt. eigenvalues -- 3.01789 3.16655 3.17155 3.24001 3.27939 Alpha virt. eigenvalues -- 3.32885 3.34294 3.35328 3.38367 3.43797 Alpha virt. eigenvalues -- 3.46860 3.53324 3.55078 3.60381 3.63017 Alpha virt. eigenvalues -- 3.65979 3.70427 3.76686 3.83756 4.00052 Alpha virt. eigenvalues -- 4.22315 4.55591 4.95581 4.97156 5.02110 Alpha virt. eigenvalues -- 5.04508 5.11840 5.15181 5.39606 5.44781 Alpha virt. eigenvalues -- 5.76781 5.82435 6.04652 6.11882 6.71008 Alpha virt. eigenvalues -- 6.75592 6.77056 6.78941 6.80237 6.85191 Alpha virt. eigenvalues -- 6.91017 6.95648 6.96779 6.98829 7.00139 Alpha virt. eigenvalues -- 7.09956 7.11145 7.13774 7.15648 7.18905 Alpha virt. eigenvalues -- 7.24101 7.27182 7.29101 7.35403 23.87898 Alpha virt. eigenvalues -- 24.06078 24.16828 49.88213 49.92466 49.94915 Alpha virt. eigenvalues -- 49.99259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.942946 0.286450 0.334439 -0.060371 0.004195 -0.062481 2 H 0.286450 0.343348 -0.027674 0.006107 0.001185 0.018030 3 C 0.334439 -0.027674 4.823036 0.369565 -0.010702 0.104315 4 O -0.060371 0.006107 0.369565 7.891543 0.283465 -0.096617 5 H 0.004195 0.001185 -0.010702 0.283465 0.373823 0.003937 6 C -0.062481 0.018030 0.104315 -0.096617 0.003937 5.589821 7 C -0.016708 -0.004849 -0.040518 -0.012015 -0.000614 0.180768 8 O -0.029281 0.042774 0.027225 -0.002219 0.000326 -0.106547 9 O 0.003332 -0.001142 -0.020462 0.000984 0.000184 -0.036685 10 H -0.007916 -0.000717 -0.044022 0.004149 -0.000264 0.421203 11 H 0.006010 0.000013 -0.047306 -0.006303 0.000657 0.420106 7 8 9 10 11 1 O -0.016708 -0.029281 0.003332 -0.007916 0.006010 2 H -0.004849 0.042774 -0.001142 -0.000717 0.000013 3 C -0.040518 0.027225 -0.020462 -0.044022 -0.047306 4 O -0.012015 -0.002219 0.000984 0.004149 -0.006303 5 H -0.000614 0.000326 0.000184 -0.000264 0.000657 6 C 0.180768 -0.106547 -0.036685 0.421203 0.420106 7 C 4.632589 0.373774 0.414770 -0.018571 -0.007919 8 O 0.373774 8.225575 -0.091048 -0.001597 0.004135 9 O 0.414770 -0.091048 8.124588 -0.000057 -0.005727 10 H -0.018571 -0.001597 -0.000057 0.489940 -0.028356 11 H -0.007919 0.004135 -0.005727 -0.028356 0.515969 Mulliken charges: 1 1 O -0.400616 2 H 0.336474 3 C 0.532104 4 O -0.378289 5 H 0.343806 6 C -0.435849 7 C 0.499294 8 O -0.443116 9 O -0.388737 10 H 0.186207 11 H 0.148721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.064142 3 C 0.532104 4 O -0.034483 6 C -0.100920 7 C 0.499294 8 O -0.443116 9 O -0.388737 APT charges: 1 1 O -0.872689 2 H 0.451960 3 C 1.666056 4 O -0.942372 5 H 0.430611 6 C -0.913816 7 C 2.356426 8 O -1.172007 9 O -1.254056 10 H 0.165940 11 H 0.083945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.420728 3 C 1.666056 4 O -0.511761 6 C -0.663930 7 C 2.356426 8 O -1.172007 9 O -1.254056 Electronic spatial extent (au): = 762.5007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0817 Y= 0.7373 Z= 0.7325 Tot= 5.1869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2381 YY= -43.5837 ZZ= -36.7293 XY= 0.5753 XZ= 5.7528 YZ= -0.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7210 YY= -2.0667 ZZ= 4.7877 XY= 0.5753 XZ= 5.7528 YZ= -0.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.1405 YYY= 5.0389 ZZZ= -4.4005 XYY= -5.0083 XXY= 5.9387 XXZ= -8.6157 XZZ= -6.1545 YZZ= 1.4647 YYZ= 3.0047 XYZ= -0.9694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.8861 YYYY= -215.0726 ZZZZ= -89.6975 XXXY= 13.5130 XXXZ= 46.1998 YYYX= -5.0031 YYYZ= 1.6234 ZZZX= 14.9437 ZZZY= 4.5688 XXYY= -165.0414 XXZZ= -99.9486 YYZZ= -54.8366 XXYZ= -0.6307 YYXZ= 1.9350 ZZXY= 0.5776 N-N= 2.989900085460D+02 E-N=-1.579903113248D+03 KE= 4.163346531160D+02 Exact polarizability: 104.612 -2.013 72.355 -1.817 -2.364 53.691 Approx polarizability: 122.418 -6.899 91.685 -1.312 -1.364 61.060 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -401.0659 -7.6415 -0.0006 -0.0006 0.0012 3.6926 Low frequencies --- 23.2073 74.0530 113.6070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 409.6026617 36.6792308 58.4617341 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 -- -401.0657 73.8892 113.5888 Red. masses -- 7.7453 7.9883 7.8893 Frc consts -- 0.7340 0.0257 0.0600 IR Inten -- 1420.5299 2.2801 12.7228 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.01 0.02 0.03 0.01 0.18 -0.15 0.04 0.30 2 1 -0.22 0.11 0.16 0.13 -0.11 -0.01 -0.26 0.17 0.45 3 6 -0.01 -0.07 0.10 -0.06 -0.02 -0.02 0.06 0.04 0.06 4 8 -0.04 -0.01 -0.08 -0.22 0.13 0.01 0.34 0.03 -0.26 5 1 0.22 0.07 -0.21 -0.24 0.25 0.15 0.33 0.06 -0.22 6 6 -0.39 -0.12 0.27 -0.01 -0.18 -0.22 0.05 0.09 0.11 7 6 0.46 0.21 -0.27 0.09 -0.00 -0.04 -0.11 -0.05 -0.03 8 8 0.06 0.04 -0.01 -0.12 -0.04 -0.28 -0.08 -0.06 -0.29 9 8 0.01 -0.06 -0.01 0.31 0.07 0.32 -0.12 -0.10 0.11 10 1 0.26 0.09 -0.10 0.08 -0.34 -0.16 -0.05 0.07 0.16 11 1 -0.24 -0.11 0.24 -0.04 -0.18 -0.40 0.15 0.09 0.05 4 5 6 A A A Frequencies -- 183.7051 323.5220 446.8419 Red. masses -- 5.2921 8.4837 2.7800 Frc consts -- 0.1052 0.5232 0.3270 IR Inten -- 98.0809 24.9979 162.2556 Atom AN X Y Z X Y Z X Y Z 1 8 0.34 -0.02 -0.05 -0.15 0.11 -0.07 0.05 -0.11 0.09 2 1 0.54 -0.24 -0.31 -0.24 0.19 0.12 0.16 -0.24 -0.04 3 6 0.08 -0.04 0.05 -0.03 0.14 0.03 -0.09 -0.11 -0.03 4 8 0.06 0.06 -0.04 0.08 0.06 -0.00 -0.12 0.03 -0.12 5 1 0.30 0.13 -0.19 -0.02 0.01 0.04 -0.21 0.19 0.11 6 6 -0.10 -0.14 0.19 -0.04 0.12 0.12 -0.00 0.13 0.12 7 6 -0.12 0.02 -0.02 0.05 -0.23 -0.00 -0.02 -0.03 0.07 8 8 -0.28 0.01 -0.04 -0.28 -0.27 0.12 0.10 0.01 -0.05 9 8 -0.06 0.09 -0.03 0.41 0.05 -0.19 0.06 0.05 -0.06 10 1 -0.03 -0.13 0.16 -0.03 0.23 0.05 -0.38 0.46 0.07 11 1 -0.11 -0.14 0.17 -0.36 0.11 0.40 0.17 0.14 0.52 7 8 9 A A A Frequencies -- 504.7028 529.1589 540.6461 Red. masses -- 1.2718 2.2045 2.5026 Frc consts -- 0.1909 0.3637 0.4310 IR Inten -- 113.5488 147.2700 495.3223 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 -0.04 -0.05 -0.10 -0.13 0.00 0.05 -0.03 2 1 -0.11 0.07 0.23 -0.40 0.19 0.63 0.01 0.02 0.08 3 6 0.06 -0.02 -0.02 0.05 -0.04 0.06 -0.08 0.06 0.05 4 8 0.03 0.03 -0.04 -0.05 0.14 0.02 0.09 -0.05 -0.00 5 1 -0.59 0.20 0.69 0.36 0.28 -0.21 -0.42 -0.12 0.39 6 6 0.03 -0.01 0.00 0.08 -0.07 0.07 -0.14 -0.11 0.05 7 6 0.02 0.02 -0.03 -0.03 0.00 0.06 -0.07 -0.02 0.11 8 8 -0.06 0.00 0.02 0.03 0.00 -0.05 0.14 0.02 -0.10 9 8 -0.04 -0.03 0.03 0.00 0.03 -0.02 0.04 0.08 -0.06 10 1 0.14 0.09 -0.10 -0.02 -0.18 0.17 -0.29 -0.42 0.29 11 1 -0.00 -0.01 0.13 0.03 -0.08 0.01 -0.37 -0.13 -0.20 10 11 12 A A A Frequencies -- 595.5723 654.9617 720.2144 Red. masses -- 1.4596 7.9727 5.3027 Frc consts -- 0.3050 2.0151 1.6206 IR Inten -- 92.8824 44.4024 20.2463 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.03 0.02 -0.00 0.05 0.06 0.10 0.01 -0.10 2 1 -0.10 0.03 0.90 -0.02 0.06 0.06 0.15 -0.27 0.37 3 6 -0.01 0.02 -0.07 0.14 0.02 -0.21 -0.35 0.00 0.37 4 8 -0.02 -0.08 0.03 -0.06 -0.03 0.06 0.02 -0.05 -0.12 5 1 -0.01 -0.26 -0.16 -0.06 -0.16 -0.06 -0.06 0.02 0.01 6 6 -0.05 0.04 -0.04 0.01 0.02 -0.04 0.11 0.12 -0.10 7 6 -0.03 0.00 -0.04 0.38 0.09 0.50 0.15 0.04 0.07 8 8 -0.01 -0.00 0.00 -0.19 -0.01 -0.14 -0.08 0.00 -0.00 9 8 0.01 0.01 0.01 -0.11 -0.09 -0.16 -0.01 -0.07 -0.03 10 1 -0.06 0.12 -0.07 -0.52 -0.09 0.22 0.23 -0.17 0.03 11 1 -0.12 0.04 0.11 0.08 0.03 -0.19 0.33 0.13 -0.42 13 14 15 A A A Frequencies -- 833.1895 894.5482 989.1484 Red. masses -- 1.3428 1.4682 4.3585 Frc consts -- 0.5492 0.6922 2.5125 IR Inten -- 12.1874 113.3040 17.4031 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.01 0.00 0.06 -0.01 -0.03 0.27 -0.02 2 1 -0.00 0.03 -0.05 -0.03 0.10 0.05 0.00 0.22 -0.01 3 6 -0.03 -0.00 0.05 0.03 -0.00 -0.03 0.02 -0.02 0.03 4 8 0.02 -0.00 -0.01 -0.05 -0.04 -0.03 -0.16 -0.13 -0.13 5 1 0.10 0.00 -0.07 -0.06 -0.01 0.00 -0.16 -0.12 -0.13 6 6 0.01 -0.07 -0.08 -0.05 -0.02 0.09 0.28 -0.16 0.12 7 6 -0.00 0.00 0.10 -0.05 -0.03 0.07 -0.00 0.01 -0.05 8 8 0.02 -0.00 -0.03 0.02 -0.05 -0.02 -0.01 0.03 0.01 9 8 -0.02 0.03 -0.02 0.00 0.05 -0.02 -0.00 -0.03 0.02 10 1 0.46 0.26 -0.44 0.63 0.08 -0.22 -0.23 -0.25 0.39 11 1 -0.42 -0.09 0.55 0.63 0.02 -0.32 -0.04 -0.19 0.58 16 17 18 A A A Frequencies -- 1036.2851 1192.8099 1256.3183 Red. masses -- 1.4993 2.1172 1.7795 Frc consts -- 0.9486 1.7748 1.6548 IR Inten -- 41.6732 463.4606 185.0512 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.06 -0.03 0.03 0.06 -0.00 -0.05 0.09 -0.02 2 1 -0.01 0.03 0.04 -0.10 0.26 -0.03 0.25 -0.51 0.22 3 6 -0.05 -0.03 0.02 0.07 -0.08 0.07 -0.02 -0.09 -0.07 4 8 0.07 0.04 0.05 -0.02 -0.10 -0.01 0.03 -0.04 0.04 5 1 0.01 -0.06 0.01 0.41 0.65 0.30 0.39 0.57 0.26 6 6 -0.04 -0.12 -0.06 -0.03 0.06 -0.08 -0.03 0.01 0.01 7 6 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.04 -0.03 0.02 8 8 -0.00 -0.00 0.00 0.03 -0.14 -0.00 -0.01 0.12 -0.01 9 8 0.00 -0.00 -0.00 -0.06 0.12 0.02 0.06 -0.09 -0.02 10 1 -0.52 0.38 -0.18 -0.33 0.09 0.00 0.13 -0.04 -0.02 11 1 0.67 -0.08 0.24 -0.14 0.05 -0.14 -0.05 0.00 -0.03 19 20 21 A A A Frequencies -- 1281.2382 1451.4515 1466.9151 Red. masses -- 2.2637 1.1738 3.1619 Frc consts -- 2.1894 1.4569 4.0087 IR Inten -- 256.8358 41.4549 284.7626 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.05 0.02 -0.02 0.03 -0.01 -0.05 -0.10 -0.01 2 1 -0.34 0.78 -0.20 0.06 -0.13 0.05 0.28 -0.68 0.17 3 6 0.04 0.08 0.08 0.04 -0.05 0.04 0.11 0.36 0.06 4 8 -0.04 -0.08 -0.04 -0.01 0.02 -0.01 -0.07 -0.09 -0.05 5 1 0.13 0.22 0.08 -0.11 -0.16 -0.08 0.15 0.27 0.09 6 6 -0.06 -0.01 -0.02 0.05 -0.03 0.06 0.01 -0.09 0.00 7 6 -0.07 -0.03 0.04 -0.01 -0.01 0.01 0.02 -0.01 -0.01 8 8 -0.03 0.15 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 9 8 0.09 -0.13 -0.03 0.01 -0.01 -0.00 -0.02 0.02 0.01 10 1 -0.12 0.18 -0.12 -0.18 0.60 -0.23 -0.19 0.22 -0.08 11 1 0.04 0.00 -0.09 -0.37 -0.05 -0.58 0.20 -0.07 0.08 22 23 24 A A A Frequencies -- 1631.7004 2011.9825 3157.9103 Red. masses -- 3.8527 12.1879 1.0564 Frc consts -- 6.0436 29.0689 6.2071 IR Inten -- 628.5736 1014.5984 8.9575 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.06 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 0.18 -0.41 0.10 0.06 -0.22 -0.04 -0.00 -0.00 -0.00 3 6 0.32 -0.13 0.24 0.01 0.02 -0.00 0.00 -0.00 0.00 4 8 -0.06 0.03 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.31 -0.43 -0.21 0.01 0.01 0.01 -0.00 -0.00 0.00 6 6 -0.15 0.11 -0.14 0.01 -0.01 0.00 -0.03 0.02 -0.06 7 6 -0.06 -0.03 0.03 -0.33 0.78 0.08 -0.00 -0.00 0.00 8 8 0.00 0.05 -0.01 0.04 -0.29 0.01 -0.00 0.00 0.00 9 8 0.04 -0.03 -0.01 0.20 -0.28 -0.07 0.00 -0.00 -0.00 10 1 -0.08 -0.32 0.05 0.02 0.02 -0.01 0.24 0.38 0.64 11 1 0.13 0.15 0.27 -0.05 -0.01 0.03 0.03 -0.62 -0.00 25 26 27 A A A Frequencies -- 3252.1324 3537.9704 3734.2026 Red. masses -- 1.1172 1.0661 1.0650 Frc consts -- 6.9619 7.8623 8.7501 IR Inten -- 1.2353 250.6958 244.9000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 2 1 -0.00 0.00 -0.00 0.84 0.49 0.20 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 5 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.55 -0.57 0.61 6 6 -0.01 -0.09 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.19 0.29 0.51 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.04 0.78 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 104.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 375.109220 978.606397 1197.158553 X 0.999923 0.000799 0.012416 Y -0.000548 0.999796 -0.020189 Z -0.012429 0.020181 0.999719 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23090 0.08851 0.07235 Rotational constants (GHZ): 4.81124 1.84420 1.50752 1 imaginary frequencies ignored. Zero-point vibrational energy 193882.4 (Joules/Mol) 46.33901 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.31 163.43 264.31 465.48 642.91 (Kelvin) 726.15 761.34 777.87 856.90 942.34 1036.23 1198.77 1287.06 1423.16 1490.98 1716.19 1807.56 1843.42 2088.31 2110.56 2347.65 2894.79 4543.53 4679.09 5090.35 5372.68 Zero-point correction= 0.073846 (Hartree/Particle) Thermal correction to Energy= 0.080690 Thermal correction to Enthalpy= 0.081634 Thermal correction to Gibbs Free Energy= 0.042387 Sum of electronic and zero-point Energies= -417.693570 Sum of electronic and thermal Energies= -417.686726 Sum of electronic and thermal Enthalpies= -417.685782 Sum of electronic and thermal Free Energies= -417.725028 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.634 23.662 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.577 Vibrational 48.856 17.701 15.190 Vibration 1 0.599 1.966 4.047 Vibration 2 0.607 1.938 3.207 Vibration 3 0.631 1.862 2.290 Vibration 4 0.708 1.628 1.292 Vibration 5 0.806 1.368 0.805 Vibration 6 0.860 1.240 0.646 Vibration 7 0.884 1.185 0.589 Vibration 8 0.896 1.160 0.564 Vibration 9 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.318576D-19 -19.496787 -44.893011 Total V=0 0.295081D+15 14.469942 33.318272 Vib (Bot) 0.321985D-32 -32.492164 -74.815972 Vib (Bot) 1 0.278973D+01 0.445562 1.025944 Vib (Bot) 2 0.180170D+01 0.255682 0.588730 Vib (Bot) 3 0.109192D+01 0.038191 0.087938 Vib (Bot) 4 0.579821D+00 -0.236706 -0.545035 Vib (Bot) 5 0.384757D+00 -0.414813 -0.955142 Vib (Bot) 6 0.324281D+00 -0.489078 -1.126144 Vib (Bot) 7 0.302469D+00 -0.519320 -1.195778 Vib (Bot) 8 0.292868D+00 -0.533328 -1.228034 Vib (Bot) 9 0.251857D+00 -0.598846 -1.378894 Vib (V=0) 0.298239D+02 1.474565 3.395311 Vib (V=0) 1 0.333418D+01 0.522989 1.204227 Vib (V=0) 2 0.236979D+01 0.374710 0.862802 Vib (V=0) 3 0.170095D+01 0.230693 0.531189 Vib (V=0) 4 0.126563D+01 0.102308 0.235572 Vib (V=0) 5 0.113090D+01 0.053425 0.123016 Vib (V=0) 6 0.109595D+01 0.039791 0.091623 Vib (V=0) 7 0.108437D+01 0.035177 0.080998 Vib (V=0) 8 0.107946D+01 0.033206 0.076459 Vib (V=0) 9 0.105985D+01 0.025244 0.058127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.237304D+06 5.375304 12.377096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000146 0.000000669 0.000001137 2 1 0.000000763 -0.000006078 -0.000000999 3 6 0.000000939 0.000003684 0.000001802 4 8 -0.000002118 0.000010974 0.000002485 5 1 -0.000003696 0.000010427 0.000005138 6 6 -0.000000022 0.000002222 -0.000004426 7 6 -0.000000339 -0.000005679 0.000005853 8 8 0.000002675 -0.000011715 0.000000185 9 8 -0.000002128 -0.000009903 -0.000000103 10 1 0.000002995 0.000000067 -0.000007785 11 1 0.000001076 0.000005332 -0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011715 RMS 0.000004880 B after Tr= -0.027000 0.009994 -0.048349 Rot= 0.999932 -0.004189 0.006528 0.008679 Ang= -1.33 deg. Final structure in terms of initial Z-matrix: O H,1,B1 C,1,B2,2,A1 O,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,1,D2,0 C,3,B5,1,A4,4,D3,0 C,6,B6,3,A5,1,D4,0 O,7,B7,6,A6,3,D5,0 O,7,B8,6,A7,3,D6,0 H,6,B9,3,A8,1,D7,0 H,6,B10,3,A9,1,D8,0 Variables: B1=0.98145594 B2=1.32132948 B3=1.319833 B4=0.97170719 B5=1.37865373 B6=2.06192687 B7=1.20309662 B8=1.18949204 B9=1.08189781 B10=1.0799093 A1=108.14550568 A2=114.45878756 A3=110.17873199 A4=123.8233621 A5=101.24251144 A6=105.79503368 A7=106.53045226 A8=117.1482229 A9=116.94537796 D1=-154.5863101 D2=8.26939345 D3=176.29476905 D4=-60.94484121 D5=52.81242447 D6=-129.96276689 D7=34.67843159 D8=-178.89093149 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204068D+01 0.518689D+01 0.173016D+02 x -0.876874D+00 -0.222879D+01 -0.743444D+01 y -0.452027D+00 -0.114894D+01 -0.383245D+01 z -0.178637D+01 -0.454051D+01 -0.151455D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.768861D+02 0.113933D+02 0.126768D+02 aniso 0.450524D+02 0.667608D+01 0.742814D+01 xx 0.769886D+02 0.114085D+02 0.126937D+02 yx 0.155333D+01 0.230179D+00 0.256109D+00 yy 0.539097D+02 0.798859D+01 0.888851D+01 zx 0.110065D+02 0.163100D+01 0.181473D+01 zy 0.523878D+01 0.776307D+00 0.863758D+00 zz 0.997601D+02 0.147829D+02 0.164482D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.01598482 0.03046046 0.14322394 1 -0.94127480 0.72903248 -1.28348554 6 2.43146141 -0.01315112 -0.48791342 8 3.78269756 -1.72896313 0.71657777 1 2.68387860 -2.83023028 1.69210841 6 3.47118730 1.48385877 -2.34947319 6 1.47518559 0.29998823 -5.47948297 8 -0.72045665 0.47749984 -4.91685330 8 2.99453712 -0.15610626 -7.07203355 1 2.69795819 3.36290302 -2.57586023 1 5.46513865 1.25169325 -2.71668917 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204068D+01 0.518689D+01 0.173016D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204068D+01 0.518689D+01 0.173016D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.768861D+02 0.113933D+02 0.126768D+02 aniso 0.450524D+02 0.667608D+01 0.742814D+01 xx 0.726924D+02 0.107719D+02 0.119854D+02 yx -0.584590D+00 -0.866274D-01 -0.963860D-01 yy 0.540526D+02 0.800977D+01 0.891207D+01 zx 0.210697D+01 0.312220D+00 0.347392D+00 zy -0.608909D+01 -0.902309D+00 -0.100395D+01 zz 0.103913D+03 0.153984D+02 0.171330D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\01-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) SCRF=(PCM ,Solvent=Water) Geom=Connectivity freq\\C3H4O4 malonic acid 2 TS (H2O) \\0,1\O,-0.024123021,-0.0329148637,-0.0664102164\H,-0.1376345511,-0.19 99673403,0.8940398713\C,1.2705867464,-0.001333667,-0.3284042096\O,1.59 52644937,0.7054020196,-1.3947381938\H,0.8196437438,1.1880830356,-1.725 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THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 1 hours 9 minutes 29.5 seconds. Elapsed time: 0 days 1 hours 9 minutes 43.2 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 11:49:41 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.chk" ------------------------------ C3H4O4 malonic acid 2 TS (H2O) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.024123021,-0.0329148637,-0.0664102164 H,0,-0.1376345511,-0.1999673403,0.8940398713 C,0,1.2705867464,-0.001333667,-0.3284042096 O,0,1.5952644937,0.7054020196,-1.3947381938 H,0,0.8196437438,1.1880830356,-1.7258670911 C,0,2.2301146579,-0.5825088394,0.472986901 C,0,1.9577917316,0.4480758988,2.2380018392 O,0,0.787133855,0.3496177953,2.4974389627 O,0,3.0325140601,0.8289844823,2.5767818172 H,0,1.9631679237,-1.5035376536,0.9739342463 H,0,3.2586481926,-0.473374753,0.1624831023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9815 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3213 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.9308 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3198 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3787 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9717 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(6,11) 1.0799 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2031 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1895 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1455 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 135.1376 calculate D2E/DX2 analytically ! ! A3 A(1,3,4) 114.4588 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 123.8234 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 121.6114 calculate D2E/DX2 analytically ! ! A6 A(3,4,5) 110.1787 calculate D2E/DX2 analytically ! ! A7 A(3,6,10) 117.1482 calculate D2E/DX2 analytically ! ! A8 A(3,6,11) 116.9454 calculate D2E/DX2 analytically ! ! A9 A(10,6,11) 117.0113 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 147.5588 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 108.0746 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 37.4461 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,4) -154.5863 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 21.7085 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,7) -33.7774 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 8.2694 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) -168.1163 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,10) 34.6784 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,11) -178.8909 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,10) -149.2823 calculate D2E/DX2 analytically ! ! D10 D(4,3,6,11) -2.8517 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,2) 167.8596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.024123 -0.032915 -0.066410 2 1 0 -0.137635 -0.199967 0.894040 3 6 0 1.270587 -0.001334 -0.328404 4 8 0 1.595264 0.705402 -1.394738 5 1 0 0.819644 1.188083 -1.725867 6 6 0 2.230115 -0.582509 0.472987 7 6 0 1.957792 0.448076 2.238002 8 8 0 0.787134 0.349618 2.497439 9 8 0 3.032514 0.828984 2.576782 10 1 0 1.963168 -1.503538 0.973934 11 1 0 3.258648 -0.473375 0.162483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.981456 0.000000 3 C 1.321329 1.875343 0.000000 4 O 2.220807 3.010172 1.319833 0.000000 5 H 2.226337 3.115602 1.889699 0.971707 0.000000 6 C 2.382140 2.435130 1.378654 2.355875 3.155849 7 C 3.077280 2.572354 2.694561 3.659842 4.189898 8 O 2.716209 1.930836 2.888301 3.991078 4.305856 9 O 4.131872 3.733658 3.497702 4.225391 4.851653 10 H 2.682233 2.473671 2.105320 3.259659 3.980125 11 H 3.320088 3.484919 2.101471 2.565404 3.503577 6 7 8 9 10 6 C 0.000000 7 C 2.061927 0.000000 8 O 2.655082 1.203097 0.000000 9 O 2.657463 1.189492 2.297351 0.000000 10 H 1.081898 2.325229 2.671761 3.025439 0.000000 11 H 1.079909 2.617074 3.498245 2.752474 1.843355 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.334891 1.190570 0.057245 2 1 0 -0.474871 1.627785 0.237425 3 6 0 -1.166107 -0.114465 0.176852 4 8 0 -2.022109 -0.841955 -0.515953 5 1 0 -2.550526 -0.272463 -1.099622 6 6 0 -0.141110 -0.693100 0.894660 7 6 0 1.509467 0.027960 -0.108939 8 8 0 1.373431 1.222733 -0.147074 9 8 0 2.199246 -0.911896 -0.345086 10 1 0 0.184562 -0.181191 1.790423 11 1 0 -0.098083 -1.772117 0.903278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8112419 1.8441952 1.5075206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.9900085460 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -1.334891 1.190570 0.057245 2 H 2 1.4430 1.100 -0.474871 1.627785 0.237425 3 C 3 1.9255 1.100 -1.166107 -0.114465 0.176852 4 O 4 1.7500 1.100 -2.022109 -0.841955 -0.515953 5 H 5 1.4430 1.100 -2.550526 -0.272463 -1.099622 6 C 6 1.9255 1.100 -0.141110 -0.693100 0.894660 7 C 7 1.9255 1.100 1.509467 0.027960 -0.108939 8 O 8 1.7500 1.100 1.373431 1.222733 -0.147074 9 O 9 1.7500 1.100 2.199246 -0.911896 -0.345086 10 H 10 1.4430 1.100 0.184562 -0.181191 1.790423 11 H 11 1.4430 1.100 -0.098083 -1.772117 0.903278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.47D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199110/Gau-1593517.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. Inv3: Mode=1 IEnd= 3669708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 604 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 955 749. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -417.767415564 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.38246132D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 1.07D+02 9.16D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 2.08D+01 9.54D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.17D-01 9.11D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.55D-03 7.26D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 5.11D-06 5.23D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.27D-08 1.61D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.76D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.35D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 76.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20657 -19.20005 -19.15542 -19.15277 -10.34468 Alpha occ. eigenvalues -- -10.33769 -10.18479 -1.16343 -1.11888 -1.08456 Alpha occ. eigenvalues -- -1.05863 -0.79108 -0.66731 -0.62285 -0.54732 Alpha occ. eigenvalues -- -0.53031 -0.51057 -0.48969 -0.48350 -0.46766 Alpha occ. eigenvalues -- -0.44466 -0.43214 -0.41202 -0.37995 -0.33613 Alpha occ. eigenvalues -- -0.33083 -0.26113 Alpha virt. eigenvalues -- -0.05478 -0.00729 0.01818 0.02842 0.03570 Alpha virt. eigenvalues -- 0.04240 0.04958 0.05965 0.07164 0.07722 Alpha virt. eigenvalues -- 0.07954 0.09633 0.11100 0.11966 0.13778 Alpha virt. eigenvalues -- 0.14343 0.15158 0.17236 0.18425 0.19746 Alpha virt. eigenvalues -- 0.20783 0.21036 0.21512 0.23033 0.24469 Alpha virt. eigenvalues -- 0.26011 0.26567 0.27133 0.27391 0.27977 Alpha virt. eigenvalues -- 0.28672 0.29478 0.30523 0.31053 0.32738 Alpha virt. eigenvalues -- 0.34765 0.36727 0.37891 0.41653 0.45185 Alpha virt. eigenvalues -- 0.48154 0.48476 0.52085 0.52925 0.54574 Alpha virt. eigenvalues -- 0.56339 0.61401 0.61754 0.63140 0.65186 Alpha virt. eigenvalues -- 0.68051 0.70267 0.71001 0.73258 0.73981 Alpha virt. eigenvalues -- 0.75149 0.78989 0.80778 0.85113 0.89711 Alpha virt. eigenvalues -- 0.91207 0.96991 0.98391 0.99701 1.00622 Alpha virt. eigenvalues -- 1.01219 1.03154 1.05053 1.06700 1.06980 Alpha virt. eigenvalues -- 1.09756 1.12745 1.14078 1.14280 1.17318 Alpha virt. eigenvalues -- 1.18116 1.21011 1.24162 1.26725 1.33607 Alpha virt. eigenvalues -- 1.35966 1.36147 1.37638 1.40489 1.45423 Alpha virt. eigenvalues -- 1.49782 1.50843 1.52043 1.55886 1.62354 Alpha virt. eigenvalues -- 1.65919 1.66568 1.68731 1.71665 1.76875 Alpha virt. eigenvalues -- 1.77818 1.80985 1.84473 1.88562 1.94412 Alpha virt. eigenvalues -- 1.99161 2.01186 2.06013 2.14572 2.18057 Alpha virt. eigenvalues -- 2.21238 2.22477 2.27096 2.32708 2.33689 Alpha virt. eigenvalues -- 2.36222 2.39769 2.46035 2.50084 2.57150 Alpha virt. eigenvalues -- 2.59535 2.61086 2.65113 2.69297 2.77947 Alpha virt. eigenvalues -- 2.80862 2.82471 2.83826 2.90598 2.93067 Alpha virt. eigenvalues -- 3.01789 3.16655 3.17155 3.24001 3.27939 Alpha virt. eigenvalues -- 3.32886 3.34294 3.35328 3.38367 3.43797 Alpha virt. eigenvalues -- 3.46860 3.53324 3.55078 3.60381 3.63017 Alpha virt. eigenvalues -- 3.65979 3.70427 3.76686 3.83756 4.00052 Alpha virt. eigenvalues -- 4.22315 4.55591 4.95581 4.97156 5.02110 Alpha virt. eigenvalues -- 5.04508 5.11840 5.15181 5.39606 5.44781 Alpha virt. eigenvalues -- 5.76781 5.82435 6.04652 6.11882 6.71008 Alpha virt. eigenvalues -- 6.75592 6.77056 6.78941 6.80237 6.85191 Alpha virt. eigenvalues -- 6.91017 6.95648 6.96779 6.98829 7.00139 Alpha virt. eigenvalues -- 7.09956 7.11145 7.13774 7.15648 7.18905 Alpha virt. eigenvalues -- 7.24101 7.27182 7.29101 7.35403 23.87898 Alpha virt. eigenvalues -- 24.06078 24.16828 49.88213 49.92466 49.94915 Alpha virt. eigenvalues -- 49.99259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.942947 0.286450 0.334439 -0.060371 0.004195 -0.062481 2 H 0.286450 0.343348 -0.027674 0.006107 0.001185 0.018030 3 C 0.334439 -0.027674 4.823036 0.369565 -0.010702 0.104315 4 O -0.060371 0.006107 0.369565 7.891542 0.283465 -0.096617 5 H 0.004195 0.001185 -0.010702 0.283465 0.373823 0.003937 6 C -0.062481 0.018030 0.104315 -0.096617 0.003937 5.589821 7 C -0.016708 -0.004849 -0.040518 -0.012015 -0.000614 0.180768 8 O -0.029281 0.042774 0.027225 -0.002219 0.000326 -0.106547 9 O 0.003332 -0.001142 -0.020462 0.000984 0.000184 -0.036685 10 H -0.007916 -0.000717 -0.044022 0.004149 -0.000264 0.421203 11 H 0.006010 0.000013 -0.047306 -0.006303 0.000657 0.420106 7 8 9 10 11 1 O -0.016708 -0.029281 0.003332 -0.007916 0.006010 2 H -0.004849 0.042774 -0.001142 -0.000717 0.000013 3 C -0.040518 0.027225 -0.020462 -0.044022 -0.047306 4 O -0.012015 -0.002219 0.000984 0.004149 -0.006303 5 H -0.000614 0.000326 0.000184 -0.000264 0.000657 6 C 0.180768 -0.106547 -0.036685 0.421203 0.420106 7 C 4.632587 0.373774 0.414770 -0.018571 -0.007919 8 O 0.373774 8.225575 -0.091048 -0.001597 0.004135 9 O 0.414770 -0.091048 8.124589 -0.000057 -0.005727 10 H -0.018571 -0.001597 -0.000057 0.489940 -0.028356 11 H -0.007919 0.004135 -0.005727 -0.028356 0.515969 Mulliken charges: 1 1 O -0.400617 2 H 0.336474 3 C 0.532104 4 O -0.378288 5 H 0.343806 6 C -0.435849 7 C 0.499295 8 O -0.443117 9 O -0.388737 10 H 0.186207 11 H 0.148721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.064142 3 C 0.532104 4 O -0.034482 6 C -0.100920 7 C 0.499295 8 O -0.443117 9 O -0.388737 APT charges: 1 1 O -0.872688 2 H 0.451960 3 C 1.666055 4 O -0.942372 5 H 0.430611 6 C -0.913816 7 C 2.356429 8 O -1.172008 9 O -1.254057 10 H 0.165940 11 H 0.083945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.420728 3 C 1.666055 4 O -0.511761 6 C -0.663930 7 C 2.356429 8 O -1.172008 9 O -1.254057 Electronic spatial extent (au): = 762.5007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0817 Y= 0.7373 Z= 0.7325 Tot= 5.1869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2381 YY= -43.5837 ZZ= -36.7293 XY= 0.5753 XZ= 5.7528 YZ= -0.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7210 YY= -2.0667 ZZ= 4.7877 XY= 0.5753 XZ= 5.7528 YZ= -0.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.1405 YYY= 5.0389 ZZZ= -4.4005 XYY= -5.0083 XXY= 5.9387 XXZ= -8.6157 XZZ= -6.1545 YZZ= 1.4647 YYZ= 3.0047 XYZ= -0.9694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.8862 YYYY= -215.0727 ZZZZ= -89.6975 XXXY= 13.5131 XXXZ= 46.1998 YYYX= -5.0031 YYYZ= 1.6234 ZZZX= 14.9437 ZZZY= 4.5688 XXYY= -165.0414 XXZZ= -99.9487 YYZZ= -54.8366 XXYZ= -0.6307 YYXZ= 1.9350 ZZXY= 0.5776 N-N= 2.989900085460D+02 E-N=-1.579903114096D+03 KE= 4.163346543058D+02 Exact polarizability: 104.612 -2.013 72.355 -1.817 -2.364 53.691 Approx polarizability: 122.418 -6.899 91.685 -1.312 -1.364 61.060 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -401.0668 -7.6421 -0.0005 0.0006 0.0007 3.6911 Low frequencies --- 23.2064 74.0525 113.6070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 409.6021718 36.6791880 58.4617004 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 -- -401.0667 73.8886 113.5888 Red. masses -- 7.7453 7.9883 7.8893 Frc consts -- 0.7340 0.0257 0.0600 IR Inten -- 1420.5343 2.2800 12.7228 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.01 0.02 0.03 0.01 0.18 -0.15 0.04 0.30 2 1 -0.22 0.11 0.16 0.13 -0.11 -0.01 -0.26 0.17 0.45 3 6 -0.01 -0.07 0.10 -0.06 -0.02 -0.02 0.06 0.04 0.06 4 8 -0.04 -0.01 -0.08 -0.22 0.13 0.01 0.34 0.03 -0.26 5 1 0.22 0.07 -0.21 -0.24 0.25 0.15 0.33 0.06 -0.22 6 6 -0.39 -0.12 0.27 -0.01 -0.18 -0.22 0.05 0.09 0.11 7 6 0.46 0.21 -0.27 0.09 -0.00 -0.04 -0.11 -0.05 -0.03 8 8 0.06 0.04 -0.01 -0.12 -0.04 -0.28 -0.08 -0.06 -0.29 9 8 0.01 -0.06 -0.01 0.31 0.07 0.32 -0.12 -0.10 0.11 10 1 0.26 0.09 -0.10 0.08 -0.34 -0.16 -0.05 0.07 0.16 11 1 -0.24 -0.11 0.24 -0.04 -0.18 -0.40 0.15 0.09 0.05 4 5 6 A A A Frequencies -- 183.7049 323.5219 446.8418 Red. masses -- 5.2921 8.4837 2.7800 Frc consts -- 0.1052 0.5232 0.3270 IR Inten -- 98.0810 24.9979 162.2565 Atom AN X Y Z X Y Z X Y Z 1 8 0.34 -0.02 -0.05 -0.15 0.11 -0.07 0.05 -0.11 0.09 2 1 0.54 -0.24 -0.31 -0.24 0.19 0.12 0.16 -0.24 -0.04 3 6 0.08 -0.04 0.05 -0.03 0.14 0.03 -0.09 -0.11 -0.03 4 8 0.06 0.06 -0.04 0.08 0.06 -0.00 -0.12 0.03 -0.12 5 1 0.30 0.13 -0.19 -0.02 0.01 0.04 -0.21 0.19 0.11 6 6 -0.10 -0.14 0.19 -0.04 0.12 0.12 -0.00 0.13 0.12 7 6 -0.12 0.02 -0.02 0.05 -0.23 -0.00 -0.02 -0.03 0.07 8 8 -0.28 0.01 -0.04 -0.28 -0.27 0.12 0.10 0.01 -0.05 9 8 -0.06 0.09 -0.03 0.41 0.05 -0.19 0.06 0.05 -0.06 10 1 -0.03 -0.13 0.16 -0.03 0.23 0.05 -0.38 0.46 0.07 11 1 -0.11 -0.14 0.17 -0.36 0.11 0.40 0.17 0.14 0.52 7 8 9 A A A Frequencies -- 504.7020 529.1591 540.6459 Red. masses -- 1.2718 2.2045 2.5027 Frc consts -- 0.1909 0.3637 0.4310 IR Inten -- 113.5452 147.2662 495.3239 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 -0.04 -0.05 -0.10 -0.13 0.00 0.05 -0.03 2 1 -0.11 0.07 0.23 -0.40 0.19 0.63 0.01 0.02 0.08 3 6 0.06 -0.02 -0.02 0.05 -0.04 0.06 -0.08 0.06 0.05 4 8 0.03 0.03 -0.04 -0.05 0.14 0.02 0.09 -0.05 -0.00 5 1 -0.59 0.20 0.69 0.36 0.28 -0.21 -0.42 -0.12 0.39 6 6 0.03 -0.01 0.00 0.08 -0.07 0.07 -0.14 -0.11 0.05 7 6 0.02 0.02 -0.03 -0.03 0.00 0.06 -0.07 -0.02 0.11 8 8 -0.06 0.00 0.02 0.03 0.00 -0.05 0.14 0.02 -0.10 9 8 -0.04 -0.03 0.03 0.00 0.03 -0.02 0.04 0.08 -0.06 10 1 0.14 0.09 -0.10 -0.02 -0.18 0.17 -0.29 -0.42 0.29 11 1 -0.00 -0.01 0.13 0.03 -0.08 0.01 -0.37 -0.13 -0.20 10 11 12 A A A Frequencies -- 595.5728 654.9613 720.2145 Red. masses -- 1.4596 7.9727 5.3027 Frc consts -- 0.3050 2.0151 1.6206 IR Inten -- 92.8855 44.4026 20.2462 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.03 0.02 -0.00 0.05 0.06 0.10 0.01 -0.10 2 1 -0.10 0.03 0.90 -0.02 0.06 0.06 0.15 -0.27 0.37 3 6 -0.01 0.02 -0.07 0.14 0.02 -0.21 -0.35 0.00 0.37 4 8 -0.02 -0.08 0.03 -0.06 -0.03 0.06 0.02 -0.05 -0.12 5 1 -0.01 -0.26 -0.16 -0.06 -0.16 -0.06 -0.06 0.02 0.01 6 6 -0.05 0.04 -0.04 0.01 0.02 -0.04 0.11 0.12 -0.10 7 6 -0.03 0.00 -0.04 0.38 0.09 0.50 0.15 0.04 0.07 8 8 -0.01 -0.00 0.00 -0.19 -0.01 -0.14 -0.08 0.00 -0.00 9 8 0.01 0.01 0.01 -0.11 -0.09 -0.16 -0.01 -0.07 -0.03 10 1 -0.06 0.12 -0.07 -0.52 -0.09 0.22 0.23 -0.17 0.03 11 1 -0.12 0.04 0.11 0.08 0.03 -0.19 0.33 0.13 -0.42 13 14 15 A A A Frequencies -- 833.1897 894.5482 989.1484 Red. masses -- 1.3428 1.4682 4.3585 Frc consts -- 0.5492 0.6922 2.5125 IR Inten -- 12.1874 113.3040 17.4031 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.01 0.00 0.06 -0.01 -0.03 0.27 -0.02 2 1 -0.00 0.03 -0.05 -0.03 0.10 0.05 0.00 0.22 -0.01 3 6 -0.03 -0.00 0.05 0.03 -0.00 -0.03 0.02 -0.02 0.03 4 8 0.02 -0.00 -0.01 -0.05 -0.04 -0.03 -0.16 -0.13 -0.13 5 1 0.10 0.00 -0.07 -0.06 -0.01 0.00 -0.16 -0.12 -0.13 6 6 0.01 -0.07 -0.08 -0.05 -0.02 0.09 0.28 -0.16 0.12 7 6 -0.00 0.00 0.10 -0.05 -0.03 0.07 -0.00 0.01 -0.05 8 8 0.02 -0.00 -0.03 0.02 -0.05 -0.02 -0.01 0.03 0.01 9 8 -0.02 0.03 -0.02 0.00 0.05 -0.02 -0.00 -0.03 0.02 10 1 0.46 0.26 -0.44 0.63 0.08 -0.22 -0.23 -0.25 0.39 11 1 -0.42 -0.09 0.55 0.63 0.02 -0.32 -0.04 -0.19 0.58 16 17 18 A A A Frequencies -- 1036.2851 1192.8100 1256.3184 Red. masses -- 1.4993 2.1172 1.7795 Frc consts -- 0.9486 1.7748 1.6548 IR Inten -- 41.6732 463.4604 185.0514 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.06 -0.03 0.03 0.06 -0.00 -0.05 0.09 -0.02 2 1 -0.01 0.03 0.04 -0.10 0.26 -0.03 0.25 -0.51 0.22 3 6 -0.05 -0.03 0.02 0.07 -0.08 0.07 -0.02 -0.09 -0.07 4 8 0.07 0.04 0.05 -0.02 -0.10 -0.01 0.03 -0.04 0.04 5 1 0.01 -0.06 0.01 0.41 0.65 0.30 0.39 0.57 0.26 6 6 -0.04 -0.12 -0.06 -0.03 0.06 -0.08 -0.03 0.01 0.01 7 6 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.04 -0.03 0.02 8 8 -0.00 -0.00 0.00 0.03 -0.14 -0.00 -0.01 0.12 -0.01 9 8 0.00 -0.00 -0.00 -0.06 0.12 0.02 0.06 -0.09 -0.02 10 1 -0.52 0.38 -0.18 -0.33 0.09 0.00 0.13 -0.04 -0.02 11 1 0.67 -0.08 0.24 -0.14 0.05 -0.14 -0.05 0.00 -0.03 19 20 21 A A A Frequencies -- 1281.2383 1451.4516 1466.9150 Red. masses -- 2.2637 1.1738 3.1619 Frc consts -- 2.1894 1.4569 4.0087 IR Inten -- 256.8355 41.4545 284.7632 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.05 0.02 -0.02 0.03 -0.01 -0.05 -0.10 -0.01 2 1 -0.34 0.78 -0.20 0.06 -0.13 0.05 0.28 -0.68 0.17 3 6 0.04 0.08 0.08 0.04 -0.05 0.04 0.11 0.36 0.06 4 8 -0.04 -0.08 -0.04 -0.01 0.02 -0.01 -0.07 -0.09 -0.05 5 1 0.13 0.22 0.08 -0.11 -0.16 -0.08 0.15 0.27 0.09 6 6 -0.06 -0.01 -0.02 0.05 -0.03 0.06 0.01 -0.09 0.00 7 6 -0.07 -0.03 0.04 -0.01 -0.01 0.01 0.02 -0.01 -0.01 8 8 -0.03 0.15 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 9 8 0.09 -0.13 -0.03 0.01 -0.01 -0.00 -0.02 0.02 0.01 10 1 -0.12 0.18 -0.12 -0.18 0.60 -0.23 -0.19 0.22 -0.08 11 1 0.04 0.00 -0.09 -0.37 -0.05 -0.58 0.20 -0.07 0.08 22 23 24 A A A Frequencies -- 1631.7004 2011.9827 3157.9103 Red. masses -- 3.8527 12.1879 1.0564 Frc consts -- 6.0436 29.0689 6.2071 IR Inten -- 628.5727 1014.6000 8.9575 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.06 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 0.18 -0.41 0.10 0.06 -0.22 -0.04 -0.00 -0.00 -0.00 3 6 0.32 -0.13 0.24 0.01 0.02 -0.00 0.00 -0.00 0.00 4 8 -0.06 0.03 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.31 -0.43 -0.21 0.01 0.01 0.01 -0.00 -0.00 0.00 6 6 -0.15 0.11 -0.14 0.01 -0.01 0.00 -0.03 0.02 -0.06 7 6 -0.06 -0.03 0.03 -0.33 0.78 0.08 -0.00 -0.00 0.00 8 8 0.00 0.05 -0.01 0.04 -0.29 0.01 -0.00 0.00 0.00 9 8 0.04 -0.03 -0.01 0.20 -0.28 -0.07 0.00 -0.00 -0.00 10 1 -0.08 -0.32 0.05 0.02 0.02 -0.01 0.24 0.38 0.64 11 1 0.13 0.15 0.27 -0.05 -0.01 0.03 0.03 -0.62 -0.00 25 26 27 A A A Frequencies -- 3252.1323 3537.9707 3734.2025 Red. masses -- 1.1172 1.0661 1.0650 Frc consts -- 6.9619 7.8623 8.7501 IR Inten -- 1.2352 250.6964 244.8996 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 2 1 -0.00 0.00 -0.00 0.84 0.49 0.20 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 5 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.55 -0.57 0.61 6 6 -0.01 -0.09 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.19 0.29 0.51 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.04 0.78 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 104.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 375.109220 978.606397 1197.158553 X 0.999923 0.000799 0.012416 Y -0.000548 0.999796 -0.020189 Z -0.012429 0.020181 0.999719 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23090 0.08851 0.07235 Rotational constants (GHZ): 4.81124 1.84420 1.50752 1 imaginary frequencies ignored. Zero-point vibrational energy 193882.4 (Joules/Mol) 46.33900 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.31 163.43 264.31 465.48 642.91 (Kelvin) 726.15 761.34 777.87 856.90 942.34 1036.23 1198.77 1287.06 1423.16 1490.98 1716.19 1807.56 1843.42 2088.32 2110.56 2347.65 2894.79 4543.53 4679.09 5090.35 5372.68 Zero-point correction= 0.073846 (Hartree/Particle) Thermal correction to Energy= 0.080690 Thermal correction to Enthalpy= 0.081634 Thermal correction to Gibbs Free Energy= 0.042387 Sum of electronic and zero-point Energies= -417.693570 Sum of electronic and thermal Energies= -417.686726 Sum of electronic and thermal Enthalpies= -417.685782 Sum of electronic and thermal Free Energies= -417.725028 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.634 23.662 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.577 Vibrational 48.856 17.701 15.190 Vibration 1 0.599 1.966 4.047 Vibration 2 0.607 1.938 3.207 Vibration 3 0.631 1.862 2.290 Vibration 4 0.708 1.628 1.292 Vibration 5 0.806 1.368 0.805 Vibration 6 0.860 1.240 0.646 Vibration 7 0.884 1.185 0.589 Vibration 8 0.896 1.160 0.564 Vibration 9 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.318579D-19 -19.496783 -44.893001 Total V=0 0.295084D+15 14.469945 33.318280 Vib (Bot) 0.321989D-32 -32.492159 -74.815962 Vib (Bot) 1 0.278975D+01 0.445566 1.025953 Vib (Bot) 2 0.180170D+01 0.255682 0.588730 Vib (Bot) 3 0.109192D+01 0.038191 0.087939 Vib (Bot) 4 0.579821D+00 -0.236706 -0.545035 Vib (Bot) 5 0.384758D+00 -0.414813 -0.955142 Vib (Bot) 6 0.324282D+00 -0.489077 -1.126142 Vib (Bot) 7 0.302468D+00 -0.519320 -1.195779 Vib (Bot) 8 0.292868D+00 -0.533328 -1.228033 Vib (Bot) 9 0.251857D+00 -0.598847 -1.378895 Vib (V=0) 0.298242D+02 1.474568 3.395319 Vib (V=0) 1 0.333421D+01 0.522992 1.204234 Vib (V=0) 2 0.236979D+01 0.374710 0.862802 Vib (V=0) 3 0.170096D+01 0.230693 0.531190 Vib (V=0) 4 0.126563D+01 0.102308 0.235572 Vib (V=0) 5 0.113090D+01 0.053425 0.123016 Vib (V=0) 6 0.109595D+01 0.039792 0.091623 Vib (V=0) 7 0.108437D+01 0.035177 0.080998 Vib (V=0) 8 0.107946D+01 0.033206 0.076459 Vib (V=0) 9 0.105985D+01 0.025244 0.058127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.237304D+06 5.375304 12.377096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000266 0.000000663 0.000001121 2 1 0.000000742 -0.000006076 -0.000000916 3 6 0.000001114 0.000003732 0.000001675 4 8 -0.000002152 0.000010972 0.000002494 5 1 -0.000003676 0.000010399 0.000005167 6 6 -0.000000024 0.000002215 -0.000004358 7 6 -0.000000255 -0.000005643 0.000005897 8 8 0.000002779 -0.000011710 0.000000153 9 8 -0.000002314 -0.000009968 -0.000000162 10 1 0.000002993 0.000000080 -0.000007788 11 1 0.000001059 0.000005335 -0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011710 RMS 0.000004886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006867 RMS 0.000002571 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14018 0.00271 0.00646 0.01304 0.01456 Eigenvalues --- 0.02444 0.04243 0.05209 0.05675 0.08158 Eigenvalues --- 0.11175 0.12536 0.16673 0.20433 0.27455 Eigenvalues --- 0.32778 0.36077 0.36561 0.41940 0.45426 Eigenvalues --- 0.49708 0.50850 0.56689 0.69879 0.83345 Eigenvalues --- 0.95931 1.48441 Eigenvectors required to have negative eigenvalues: A10 A11 D7 A2 D1 1 0.69623 0.26004 -0.23968 0.23810 0.23725 D9 R9 R5 R10 R3 1 -0.19778 -0.19519 -0.19016 -0.16739 0.16345 Angle between quadratic step and forces= 82.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85468 -0.00000 0.00000 -0.00000 -0.00000 1.85468 R2 2.49695 0.00000 0.00000 -0.00000 -0.00000 2.49695 R3 3.64875 -0.00000 0.00000 0.00012 0.00012 3.64887 R4 2.49412 0.00000 0.00000 -0.00000 -0.00000 2.49412 R5 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R6 1.83626 0.00000 0.00000 0.00000 0.00000 1.83626 R7 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R8 2.04073 0.00000 0.00000 -0.00000 -0.00000 2.04073 R9 2.27352 -0.00000 0.00000 -0.00000 -0.00000 2.27352 R10 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24782 A1 1.88750 -0.00000 0.00000 0.00001 0.00001 1.88750 A2 2.35860 -0.00000 0.00000 -0.00007 -0.00007 2.35852 A3 1.99768 0.00000 0.00000 0.00000 0.00000 1.99768 A4 2.16113 -0.00000 0.00000 -0.00000 -0.00000 2.16112 A5 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A6 1.92298 0.00000 0.00000 0.00001 0.00001 1.92299 A7 2.04462 -0.00000 0.00000 -0.00001 -0.00001 2.04461 A8 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 A9 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 A10 2.57539 0.00001 0.00000 -0.00000 -0.00000 2.57538 A11 1.88626 -0.00001 0.00000 -0.00001 -0.00001 1.88625 D1 0.65356 -0.00001 0.00000 0.00009 0.00009 0.65364 D2 -2.69804 -0.00000 0.00000 -0.00008 -0.00008 -2.69812 D3 0.37888 -0.00000 0.00000 -0.00007 -0.00007 0.37881 D4 -0.58953 -0.00000 0.00000 -0.00012 -0.00012 -0.58965 D5 0.14433 -0.00000 0.00000 -0.00005 -0.00005 0.14428 D6 -2.93418 -0.00000 0.00000 -0.00005 -0.00005 -2.93424 D7 0.60525 -0.00000 0.00000 0.00000 0.00000 0.60525 D8 -3.12224 0.00000 0.00000 -0.00002 -0.00002 -3.12225 D9 -2.60547 -0.00000 0.00000 0.00001 0.00001 -2.60546 D10 -0.04977 -0.00000 0.00000 -0.00001 -0.00001 -0.04979 D11 2.92970 0.00000 0.00000 0.00007 0.00007 2.92978 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.338858D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9815 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3213 -DE/DX = 0.0 ! ! R3 R(2,8) 1.9308 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3198 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3787 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9717 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0819 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0799 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2031 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1455 -DE/DX = 0.0 ! ! A2 A(1,2,8) 135.1376 -DE/DX = 0.0 ! ! A3 A(1,3,4) 114.4588 -DE/DX = 0.0 ! ! A4 A(1,3,6) 123.8234 -DE/DX = 0.0 ! ! A5 A(4,3,6) 121.6114 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.1787 -DE/DX = 0.0 ! ! A7 A(3,6,10) 117.1482 -DE/DX = 0.0 ! ! A8 A(3,6,11) 116.9454 -DE/DX = 0.0 ! ! A9 A(10,6,11) 117.0113 -DE/DX = 0.0 ! ! A10 A(8,7,9) 147.5588 -DE/DX = 0.0 ! ! A11 A(2,8,7) 108.0746 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 37.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,4) -154.5863 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 21.7085 -DE/DX = 0.0 ! ! D4 D(1,2,8,7) -33.7774 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 8.2694 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) -168.1163 -DE/DX = 0.0 ! ! D7 D(1,3,6,10) 34.6784 -DE/DX = 0.0 ! ! D8 D(1,3,6,11) -178.8909 -DE/DX = 0.0 ! ! D9 D(4,3,6,10) -149.2823 -DE/DX = 0.0 ! ! D10 D(4,3,6,11) -2.8517 -DE/DX = 0.0 ! ! D11 D(9,7,8,2) 167.8596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204068D+01 0.518689D+01 0.173016D+02 x -0.876872D+00 -0.222879D+01 -0.743443D+01 y -0.452027D+00 -0.114894D+01 -0.383244D+01 z -0.178637D+01 -0.454051D+01 -0.151455D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.768861D+02 0.113933D+02 0.126768D+02 aniso 0.450524D+02 0.667608D+01 0.742814D+01 xx 0.769886D+02 0.114085D+02 0.126937D+02 yx 0.155332D+01 0.230179D+00 0.256109D+00 yy 0.539097D+02 0.798859D+01 0.888851D+01 zx 0.110065D+02 0.163100D+01 0.181473D+01 zy 0.523877D+01 0.776305D+00 0.863756D+00 zz 0.997601D+02 0.147829D+02 0.164482D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.01598469 0.03046048 0.14322395 1 -0.94127361 0.72903238 -1.28348647 6 2.43146184 -0.01315136 -0.48791127 8 3.78269680 -1.72896332 0.71658133 1 2.68387690 -2.83023026 1.69211115 6 3.47118948 1.48385821 -2.34947032 6 1.47519045 0.29998740 -5.47948171 8 -0.72045228 0.47749925 -4.91685400 8 2.99454335 -0.15610740 -7.07203089 1 2.69796072 3.36290249 -2.57585829 1 5.46514114 1.25169249 -2.71668451 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204068D+01 0.518689D+01 0.173016D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204068D+01 0.518689D+01 0.173016D+02 Dipole polarizability, Alpha (dipole orientation). 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