Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199093/Gau-1590421.inp" -scrdir="/scratch/webmo-1704971/199093/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1590422. 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 31-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) 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=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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 search ------------------------------- 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 1.36405 B2 1.21533 B3 1.33663 B4 0.97176 B5 1.50509 B6 1.83538 B7 1.33238 B8 1.20053 B9 1.09242 B10 1.09302 A1 104.75509 A2 122.26826 A3 107.97425 A4 125.10653 A5 117.75766 A6 106.61091 A7 106.08436 A8 108.90887 A9 108.62018 D1 179.40715 D2 0.05025 D3 179.8904 D4 6.30934 D5 -8.26249 D6 -164.89641 D7 124.61882 D8 -121.12991 Add virtual bond connecting atoms O8 and H2 Dist= 2.54D+00. Add virtual bond connecting atoms H2 and O1 Dist= 2.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2153 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.3451 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3366 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.5051 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9718 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(6,11) 1.093 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3324 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.2005 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.7551 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 152.6832 calculate D2E/DX2 analytically ! ! A3 A(1,3,4) 122.2683 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 125.1065 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 112.6251 calculate D2E/DX2 analytically ! ! A6 A(3,4,5) 107.9743 calculate D2E/DX2 analytically ! ! A7 A(3,6,10) 108.9089 calculate D2E/DX2 analytically ! ! A8 A(3,6,11) 108.6202 calculate D2E/DX2 analytically ! ! A9 A(10,6,11) 105.3529 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 139.9999 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 112.4921 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -6.0988 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,4) 179.4071 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -0.7025 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,7) 2.9527 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 0.0503 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) -179.8526 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,10) 124.6188 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,11) -121.1299 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,10) -55.4816 calculate D2E/DX2 analytically ! ! D10 D(4,3,6,11) 58.7697 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,2) 148.1852 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 1.364047 3 6 0 1.175249 0.000000 -0.309529 4 8 0 1.577490 -0.011694 -1.584146 5 1 0 0.786250 -0.018613 -2.148246 6 6 0 2.325851 0.015095 0.660616 7 6 0 1.939200 -0.143427 2.447794 8 8 0 0.613766 -0.065580 2.559107 9 8 0 2.932481 0.190053 3.033849 10 1 0 2.977631 -0.835922 0.450059 11 1 0 2.935083 0.901404 0.465701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.364047 0.000000 3 C 1.215327 2.045010 0.000000 4 O 2.235650 3.343719 1.336632 0.000000 5 H 2.287683 3.599269 1.879507 0.971760 0.000000 6 C 2.417896 2.429943 1.505089 2.366372 3.203312 7 C 3.126142 2.226112 2.864790 4.050275 4.740090 8 O 2.632496 1.345057 2.923805 4.254199 4.710745 9 O 4.223719 3.379912 3.781820 4.816906 5.612838 10 H 3.125316 3.224969 2.127045 2.603409 3.495902 11 H 3.105498 3.199104 2.123800 2.622724 3.506655 6 7 8 9 10 6 C 0.000000 7 C 1.835384 0.000000 8 O 2.557735 1.332376 0.000000 9 O 2.455778 1.200532 2.380582 0.000000 10 H 1.092420 2.355596 3.260270 2.780401 0.000000 11 H 1.093023 2.451968 3.271990 2.664847 1.737917 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 -1.263960 1.197618 -0.065772 2 1 0 0.052745 1.553865 -0.065571 3 6 0 -1.256145 -0.016464 -0.011344 4 8 0 -2.381730 -0.736696 0.018794 5 1 0 -3.132756 -0.120753 -0.011052 6 6 0 -0.019315 -0.873243 0.027051 7 6 0 1.603024 -0.026570 0.167745 8 8 0 1.365645 1.277081 0.028563 9 8 0 2.431952 -0.846197 -0.119251 10 1 0 -0.062949 -1.518674 0.907333 11 1 0 -0.037672 -1.551227 -0.830095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7634662 1.6707311 1.3099733 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 294.8280502593 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 5.35D-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. SCF Done: E(RB3LYP) = -417.719995143 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0045 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 0.36926796D+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. 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 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= 6.12D+01 3.00D+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= 2.29D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 2.86D-01 8.14D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.71D-03 5.86D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 4.86D-06 3.73D-04. 31 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 9.13D-09 1.13D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.53D-11 4.34D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.16D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 209 with 36 vectors. Isotropic polarizability for W= 0.000000 56.77 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 -- -19.23555 -19.21287 -19.15247 -19.12820 -10.37654 Alpha occ. eigenvalues -- -10.32715 -10.20665 -1.18996 -1.10811 -1.07827 Alpha occ. eigenvalues -- -1.01155 -0.78799 -0.66704 -0.60991 -0.56229 Alpha occ. eigenvalues -- -0.53400 -0.53180 -0.49386 -0.46551 -0.45683 Alpha occ. eigenvalues -- -0.44970 -0.41019 -0.40268 -0.38871 -0.33276 Alpha occ. eigenvalues -- -0.31559 -0.25923 Alpha virt. eigenvalues -- -0.06340 -0.03941 -0.01854 0.01211 0.02369 Alpha virt. eigenvalues -- 0.03730 0.05771 0.06338 0.07067 0.07590 Alpha virt. eigenvalues -- 0.08056 0.08763 0.10907 0.11196 0.12193 Alpha virt. eigenvalues -- 0.13475 0.15989 0.16154 0.17550 0.19390 Alpha virt. eigenvalues -- 0.20126 0.21171 0.21997 0.22753 0.23506 Alpha virt. eigenvalues -- 0.24001 0.25361 0.25892 0.27261 0.29106 Alpha virt. eigenvalues -- 0.29605 0.30159 0.30397 0.32051 0.33262 Alpha virt. eigenvalues -- 0.34182 0.35769 0.38061 0.40960 0.43007 Alpha virt. eigenvalues -- 0.46018 0.48703 0.48765 0.50959 0.53727 Alpha virt. eigenvalues -- 0.54581 0.59049 0.60467 0.62625 0.62785 Alpha virt. eigenvalues -- 0.64408 0.65969 0.69186 0.71319 0.73088 Alpha virt. eigenvalues -- 0.74960 0.80169 0.82613 0.85542 0.88692 Alpha virt. eigenvalues -- 0.94041 0.96346 0.97312 0.99258 1.01457 Alpha virt. eigenvalues -- 1.02025 1.03190 1.04432 1.05066 1.07788 Alpha virt. eigenvalues -- 1.11446 1.12743 1.13772 1.14841 1.17772 Alpha virt. eigenvalues -- 1.20525 1.21812 1.22939 1.24410 1.25832 Alpha virt. eigenvalues -- 1.28403 1.34767 1.37022 1.42155 1.45377 Alpha virt. eigenvalues -- 1.47064 1.49032 1.52051 1.55828 1.58494 Alpha virt. eigenvalues -- 1.60786 1.64539 1.66988 1.68569 1.71009 Alpha virt. eigenvalues -- 1.73078 1.80320 1.84607 1.88238 1.90751 Alpha virt. eigenvalues -- 2.01006 2.01657 2.05493 2.07133 2.09613 Alpha virt. eigenvalues -- 2.13951 2.20199 2.28736 2.29605 2.32344 Alpha virt. eigenvalues -- 2.36913 2.38919 2.43337 2.44922 2.51574 Alpha virt. eigenvalues -- 2.55462 2.58962 2.60335 2.69785 2.75993 Alpha virt. eigenvalues -- 2.79656 2.80081 2.81684 2.87330 2.94252 Alpha virt. eigenvalues -- 2.97372 3.09998 3.13983 3.26624 3.28109 Alpha virt. eigenvalues -- 3.31488 3.37907 3.43627 3.44759 3.47883 Alpha virt. eigenvalues -- 3.48190 3.50548 3.53216 3.59794 3.62480 Alpha virt. eigenvalues -- 3.65823 3.69704 3.77404 3.84122 3.93516 Alpha virt. eigenvalues -- 4.18144 4.32412 4.90077 4.96636 5.00633 Alpha virt. eigenvalues -- 5.05311 5.12281 5.16189 5.25013 5.39341 Alpha virt. eigenvalues -- 5.62334 5.71170 6.01452 6.05781 6.69148 Alpha virt. eigenvalues -- 6.74188 6.77479 6.79982 6.82047 6.90875 Alpha virt. eigenvalues -- 6.92076 6.93673 6.98844 6.99264 7.00823 Alpha virt. eigenvalues -- 7.06945 7.07057 7.16801 7.19478 7.22416 Alpha virt. eigenvalues -- 7.23226 7.26742 7.30790 7.38875 23.91597 Alpha virt. eigenvalues -- 23.98251 24.05038 49.85693 49.90443 49.94602 Alpha virt. eigenvalues -- 49.96092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.114036 0.112540 0.391915 -0.072568 0.018867 -0.057706 2 H 0.112540 0.295579 -0.042827 0.002167 0.000156 0.036576 3 C 0.391915 -0.042827 4.872900 0.307896 0.003674 0.068502 4 O -0.072568 0.002167 0.307896 7.935081 0.242775 -0.077716 5 H 0.018867 0.000156 0.003674 0.242775 0.439678 -0.006628 6 C -0.057706 0.036576 0.068502 -0.077716 -0.006628 5.351070 7 C -0.004531 -0.018310 0.030465 0.007924 -0.000414 0.283323 8 O -0.048412 0.194553 -0.010435 -0.003403 0.000605 -0.094168 9 O 0.001897 -0.002334 0.040345 -0.001002 0.000141 -0.142960 10 H 0.000397 -0.000207 -0.054434 0.000178 0.000278 0.436652 11 H -0.001062 0.000414 -0.031877 0.003149 -0.000202 0.398610 7 8 9 10 11 1 O -0.004531 -0.048412 0.001897 0.000397 -0.001062 2 H -0.018310 0.194553 -0.002334 -0.000207 0.000414 3 C 0.030465 -0.010435 0.040345 -0.054434 -0.031877 4 O 0.007924 -0.003403 -0.001002 0.000178 0.003149 5 H -0.000414 0.000605 0.000141 0.000278 -0.000202 6 C 0.283323 -0.094168 -0.142960 0.436652 0.398610 7 C 4.577563 0.336998 0.417666 -0.036236 -0.009455 8 O 0.336998 8.164728 -0.035400 0.003503 0.001576 9 O 0.417666 -0.035400 8.074516 0.006068 -0.002055 10 H -0.036236 0.003503 0.006068 0.526630 -0.029564 11 H -0.009455 0.001576 -0.002055 -0.029564 0.516410 Mulliken charges: 1 1 O -0.455372 2 H 0.421693 3 C 0.423876 4 O -0.344481 5 H 0.301069 6 C -0.195554 7 C 0.415007 8 O -0.510146 9 O -0.356882 10 H 0.146734 11 H 0.154056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.455372 3 C 0.423876 4 O -0.043412 6 C 0.105236 7 C 0.415007 8 O -0.088453 9 O -0.356882 APT charges: 1 1 O -0.860260 2 H 0.710318 3 C 1.132665 4 O -0.689174 5 H 0.284968 6 C -0.255746 7 C 1.386375 8 O -0.965638 9 O -0.820923 10 H 0.041158 11 H 0.036258 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.860260 3 C 1.132665 4 O -0.404206 6 C -0.178331 7 C 1.386375 8 O -0.255320 9 O -0.820923 Electronic spatial extent (au): = 819.3179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9741 Y= -0.2462 Z= 0.2848 Tot= 5.9859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8220 YY= -43.9423 ZZ= -38.8975 XY= -0.2692 XZ= 1.1206 YZ= -0.1772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9347 YY= -2.0551 ZZ= 2.9898 XY= -0.2692 XZ= 1.1206 YZ= -0.1772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.6789 YYY= 1.8356 ZZZ= -0.6231 XYY= -4.3630 XXY= 8.5219 XXZ= 1.8850 XZZ= -1.6976 YZZ= -0.5189 YYZ= -0.9776 XYZ= -0.7470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.4461 YYYY= -236.2616 ZZZZ= -43.4000 XXXY= 5.4257 XXXZ= 5.7937 YYYX= -4.6930 YYYZ= -0.5257 ZZZX= -0.4939 ZZZY= -0.0195 XXYY= -187.7069 XXZZ= -123.1012 YYZZ= -45.2984 XXYZ= 0.0509 YYXZ= -0.8305 ZZXY= -1.2742 N-N= 2.948280502593D+02 E-N=-1.571345775989D+03 KE= 4.158652512343D+02 Exact polarizability: 75.950 -0.233 58.839 -0.367 0.041 35.528 Approx polarizability: 101.465 -3.865 96.700 -0.705 1.347 53.458 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 -0.031406570 0.001030353 0.026009977 2 1 0.038199645 -0.007652094 0.025392314 3 6 0.054329875 -0.001814048 0.001902410 4 8 -0.014856743 0.000244484 0.006833012 5 1 -0.000609233 0.000313367 -0.004110919 6 6 -0.011918345 -0.024029118 0.023931361 7 6 -0.015690898 0.069350184 -0.096858350 8 8 0.012530525 -0.011697718 -0.015905669 9 8 -0.026398681 -0.027166199 0.028728515 10 1 -0.001012670 -0.000146661 -0.003922032 11 1 -0.003166903 0.001567448 0.007999383 ------------------------------------------------------------------- Cartesian Forces: Max 0.096858350 RMS 0.027906387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149326321 RMS 0.053784108 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 --- -0.09220 -0.00819 0.00164 0.02035 0.02756 Eigenvalues --- 0.03500 0.04350 0.05741 0.06877 0.10189 Eigenvalues --- 0.11242 0.15045 0.16370 0.17174 0.18992 Eigenvalues --- 0.24111 0.29781 0.33482 0.34049 0.35813 Eigenvalues --- 0.40323 0.50579 0.69219 0.78333 0.91081 Eigenvalues --- 1.69697 2.92069 Eigenvectors required to have negative eigenvalues: R3 R1 A10 R9 A2 1 0.56565 -0.55581 0.39024 -0.22726 0.17903 D11 D4 A5 A1 D1 1 -0.15538 -0.14870 0.11637 0.11402 -0.11291 RFO step: Lambda0=6.861605463D-02 Lambda=-1.38076527D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.09477204 RMS(Int)= 0.00728182 Iteration 2 RMS(Cart)= 0.01052973 RMS(Int)= 0.00004082 Iteration 3 RMS(Cart)= 0.00003279 RMS(Int)= 0.00003879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57768 -0.05864 0.00000 -0.23482 -0.23482 2.34286 R2 2.29663 0.01370 0.00000 0.02177 0.02177 2.31841 R3 2.54179 -0.08964 0.00000 0.15322 0.15322 2.69501 R4 2.52587 -0.00726 0.00000 -0.01825 -0.01825 2.50761 R5 2.84421 0.00552 0.00000 -0.00629 -0.00629 2.83791 R6 1.83636 0.00288 0.00000 0.00139 0.00139 1.83775 R7 2.06437 0.00027 0.00000 0.00215 0.00215 2.06653 R8 2.06551 -0.00192 0.00000 -0.00046 -0.00046 2.06505 R9 2.51783 -0.03864 0.00000 -0.03035 -0.03035 2.48748 R10 2.26868 -0.01536 0.00000 0.01902 0.01902 2.28770 A1 1.82832 -0.14933 0.00000 0.00847 0.00847 1.83679 A2 2.66482 -0.12725 0.00000 -0.07106 -0.07106 2.59376 A3 2.13398 0.01116 0.00000 -0.02294 -0.02294 2.11104 A4 2.18352 -0.05203 0.00000 0.00513 0.00512 2.18865 A5 1.96568 0.04089 0.00000 0.01781 0.01781 1.98349 A6 1.88451 0.00549 0.00000 0.00926 0.00926 1.89377 A7 1.90082 -0.00637 0.00000 -0.01152 -0.01158 1.88924 A8 1.89578 0.00837 0.00000 -0.01188 -0.01194 1.88384 A9 1.83875 0.00231 0.00000 -0.00272 -0.00287 1.83589 A10 2.44346 -0.05402 0.00000 -0.05272 -0.05272 2.39074 A11 1.96336 -0.10174 0.00000 -0.00378 -0.00378 1.95957 D1 -0.10644 0.09680 0.00000 0.07244 0.07244 -0.03401 D2 3.13125 0.02894 0.00000 0.00565 0.00563 3.13687 D3 -0.01226 0.04425 0.00000 0.00134 0.00137 -0.01089 D4 0.05153 0.08376 0.00000 0.02017 0.02017 0.07171 D5 0.00088 0.00705 0.00000 -0.00024 -0.00023 0.00065 D6 -3.13902 -0.00643 0.00000 0.00358 0.00357 -3.13545 D7 2.17501 -0.00419 0.00000 -0.01067 -0.01071 2.16430 D8 -2.11412 -0.00039 0.00000 -0.02618 -0.02610 -2.14022 D9 -0.96834 0.00981 0.00000 -0.01465 -0.01474 -0.98307 D10 1.02572 0.01362 0.00000 -0.03017 -0.03013 0.99560 D11 2.58632 0.05567 0.00000 0.04347 0.04347 2.62979 Item Value Threshold Converged? Maximum Force 0.149326 0.000450 NO RMS Force 0.053784 0.000300 NO Maximum Displacement 0.219818 0.001800 NO RMS Displacement 0.102302 0.001200 NO Predicted change in Energy=-2.251219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011046 -0.002595 0.028654 2 1 0 -0.044137 -0.040775 1.267411 3 6 0 1.180769 -0.006851 -0.262405 4 8 0 1.574034 0.022810 -1.529417 5 1 0 0.784780 0.046401 -2.097106 6 6 0 2.316125 -0.036769 0.720117 7 6 0 1.969835 -0.078511 2.331471 8 8 0 0.665130 -0.112405 2.502596 9 8 0 2.934851 0.301120 2.956105 10 1 0 2.947738 -0.898596 0.487327 11 1 0 2.944924 0.837487 0.534497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.239787 0.000000 3 C 1.226848 1.960073 0.000000 4 O 2.222771 3.231837 1.326972 0.000000 5 H 2.270373 3.466220 1.877703 0.972496 0.000000 6 C 2.427965 2.422888 1.501759 2.369526 3.207598 7 C 3.038522 2.278098 2.712187 3.882445 4.586093 8 O 2.567033 1.426138 2.814650 4.135398 4.603997 9 O 4.164195 3.441359 3.678378 4.695656 5.497511 10 H 3.125316 3.208692 2.116480 2.608315 3.500100 11 H 3.114381 3.200468 2.111919 2.608213 3.495336 6 7 8 9 10 6 C 0.000000 7 C 1.648673 0.000000 8 O 2.430789 1.316316 0.000000 9 O 2.344490 1.210596 2.351236 0.000000 10 H 1.093559 2.242699 3.144790 2.744877 0.000000 11 H 1.092778 2.240305 3.158033 2.480318 1.736726 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 -1.268445 1.187573 -0.092788 2 1 0 -0.093039 1.579944 -0.053572 3 6 0 -1.203732 -0.034270 -0.002966 4 8 0 -2.302597 -0.778131 -0.007652 5 1 0 -3.072916 -0.190277 -0.090025 6 6 0 0.063288 -0.832221 0.111994 7 6 0 1.505038 -0.032826 0.133119 8 8 0 1.292077 1.264749 0.072819 9 8 0 2.390071 -0.799693 -0.173762 10 1 0 0.002037 -1.443503 1.016679 11 1 0 0.087505 -1.546244 -0.714897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8717638 1.7713400 1.3804077 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 300.2129984237 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.63D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 0.000587 0.000389 -0.009863 Ang= 1.13 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. SCF Done: E(RB3LYP) = -417.740596295 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0041 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 0.49058735D+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. 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 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= 5.30D+01 3.29D+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= 2.02D+01 9.40D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 2.02D-01 8.95D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 9.85D-04 4.82D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 3.36D-06 2.60D-04. 31 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 6.32D-09 1.26D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 9.53D-12 4.70D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 1.36D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 209 with 36 vectors. Isotropic polarizability for W= 0.000000 54.46 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. 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 -0.025773968 0.000285888 0.024511052 2 1 0.035256393 -0.004896730 0.013375888 3 6 0.041323581 -0.002595131 -0.000392544 4 8 -0.011693736 0.000176697 0.006824556 5 1 -0.000218719 0.000417085 -0.003180102 6 6 -0.004613989 -0.014838658 0.010869217 7 6 -0.020250796 0.051042594 -0.070788056 8 8 0.005639134 -0.007151639 -0.006396386 9 8 -0.017451853 -0.022472789 0.026407445 10 1 -0.000710597 -0.000263262 -0.002969599 11 1 -0.001505450 0.000295943 0.001738528 ------------------------------------------------------------------- Cartesian Forces: Max 0.070788056 RMS 0.021070493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067050104 RMS 0.030498771 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 --- -0.05218 -0.00154 0.01426 0.02058 0.02290 Eigenvalues --- 0.04319 0.06177 0.06485 0.10158 0.12366 Eigenvalues --- 0.15898 0.16600 0.17538 0.19722 0.23398 Eigenvalues --- 0.26103 0.32463 0.33337 0.33952 0.40025 Eigenvalues --- 0.42625 0.50499 0.72846 0.76652 1.25174 Eigenvalues --- 2.06239 7.17924 Eigenvectors required to have negative eigenvalues: R3 R1 A10 A2 R9 1 0.77628 -0.58158 0.11126 -0.10171 -0.09149 A1 A3 R2 D11 A5 1 0.08280 -0.06739 0.05872 -0.05654 0.04492 RFO step: Lambda0=1.403634101D-02 Lambda=-4.94928045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.13791970 RMS(Int)= 0.01214845 Iteration 2 RMS(Cart)= 0.01582192 RMS(Int)= 0.00007150 Iteration 3 RMS(Cart)= 0.00006232 RMS(Int)= 0.00003244 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34286 -0.03796 0.00000 -0.25307 -0.25307 2.08979 R2 2.31841 0.01894 0.00000 0.03173 0.03173 2.35014 R3 2.69501 -0.06100 0.00000 0.10718 0.10718 2.80220 R4 2.50761 -0.00700 0.00000 -0.02376 -0.02376 2.48385 R5 2.83791 0.00144 0.00000 -0.01814 -0.01814 2.81977 R6 1.83775 0.00204 0.00000 0.00193 0.00193 1.83968 R7 2.06653 0.00043 0.00000 0.00495 0.00495 2.07148 R8 2.06505 -0.00092 0.00000 -0.00080 -0.00080 2.06426 R9 2.48748 -0.03087 0.00000 -0.04722 -0.04722 2.44025 R10 2.28770 -0.00733 0.00000 0.00839 0.00839 2.29609 A1 1.83679 -0.05298 0.00000 0.01956 0.01956 1.85635 A2 2.59376 -0.04859 0.00000 0.00874 0.00874 2.60250 A3 2.11104 -0.00378 0.00000 -0.02844 -0.02845 2.08259 A4 2.18865 -0.01380 0.00000 -0.00546 -0.00547 2.18317 A5 1.98349 0.01763 0.00000 0.03385 0.03384 2.01733 A6 1.89377 0.00452 0.00000 0.01491 0.01491 1.90868 A7 1.88924 -0.00510 0.00000 -0.01639 -0.01640 1.87283 A8 1.88384 0.00118 0.00000 0.00084 0.00082 1.88466 A9 1.83589 0.00135 0.00000 -0.00100 -0.00104 1.83485 A10 2.39074 -0.05348 0.00000 -0.06254 -0.06254 2.32820 A11 1.95957 -0.05484 0.00000 -0.04239 -0.04239 1.91719 D1 -0.03401 0.06705 0.00000 0.06711 0.06711 0.03310 D2 3.13687 0.01662 0.00000 0.03566 0.03557 -3.11075 D3 -0.01089 0.02612 0.00000 0.02610 0.02620 0.01530 D4 0.07171 0.06159 0.00000 0.03508 0.03508 0.10679 D5 0.00065 0.00447 0.00000 0.00010 0.00011 0.00076 D6 -3.13545 -0.00389 0.00000 0.00872 0.00872 -3.12674 D7 2.16430 -0.00257 0.00000 -0.18490 -0.18486 1.97943 D8 -2.14022 -0.00293 0.00000 -0.19376 -0.19369 -2.33391 D9 -0.98307 0.00626 0.00000 -0.19404 -0.19411 -1.17718 D10 0.99560 0.00591 0.00000 -0.20290 -0.20294 0.79266 D11 2.62979 0.04700 0.00000 0.03258 0.03258 2.66237 Item Value Threshold Converged? Maximum Force 0.067050 0.000450 NO RMS Force 0.030499 0.000300 NO Maximum Displacement 0.340745 0.001800 NO RMS Displacement 0.139670 0.001200 NO Predicted change in Energy=-1.482033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007756 -0.053170 0.078209 2 1 0 -0.024476 -0.131589 1.180823 3 6 0 1.210555 -0.009714 -0.234889 4 8 0 1.542075 0.120929 -1.500065 5 1 0 0.734730 0.168168 -2.042006 6 6 0 2.349987 -0.076085 0.726272 7 6 0 1.958214 0.022733 2.281605 8 8 0 0.698358 -0.184835 2.474478 9 8 0 2.844396 0.481434 2.974852 10 1 0 2.880703 -1.016641 0.538391 11 1 0 3.060705 0.710086 0.461583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.105869 0.000000 3 C 1.243641 1.882657 0.000000 4 O 2.208029 3.115287 1.314399 0.000000 5 H 2.252286 3.324587 1.877158 0.973517 0.000000 6 C 2.430340 2.418217 1.492160 2.376576 3.214355 7 C 2.943637 2.273015 2.625412 3.805765 4.495740 8 O 2.497273 1.482858 2.762912 4.074598 4.530404 9 O 4.089360 3.438715 3.634983 4.674494 5.451393 10 H 3.064941 3.104207 2.097917 2.690965 3.559131 11 H 3.170178 3.277814 2.103863 2.549785 3.460027 6 7 8 9 10 6 C 0.000000 7 C 1.606957 0.000000 8 O 2.407474 1.291326 0.000000 9 O 2.368835 1.215038 2.302123 0.000000 10 H 1.096177 2.229367 3.033639 2.860401 0.000000 11 H 1.092358 2.236162 3.230065 2.532902 1.737782 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 -1.217973 1.183770 -0.106094 2 1 0 -0.173355 1.539439 -0.033848 3 6 0 -1.175956 -0.053316 0.014306 4 8 0 -2.289684 -0.746373 -0.068927 5 1 0 -3.035782 -0.140728 -0.224709 6 6 0 0.065178 -0.852067 0.233679 7 6 0 1.448602 -0.048841 0.081117 8 8 0 1.269012 1.229469 0.115690 9 8 0 2.381149 -0.752042 -0.253819 10 1 0 -0.000227 -1.287089 1.237713 11 1 0 0.042390 -1.704868 -0.448565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9922893 1.8107010 1.4219994 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 303.1182476737 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.62D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002489 0.000398 0.000887 Ang= 0.31 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. SCF Done: E(RB3LYP) = -417.754228100 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0037 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 0.44043610D+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. 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 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= 5.68D+01 2.73D+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= 1.88D+01 7.65D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 2.24D-01 8.38D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 9.74D-04 6.62D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 3.37D-06 2.92D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 8.66D-09 1.15D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.20D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 1.63D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 54.02 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. 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 -0.015851448 -0.000876606 0.005200180 2 1 0.023141842 -0.002485974 0.017845863 3 6 0.025388100 -0.000257039 -0.001033393 4 8 -0.006834194 0.000065432 0.003333000 5 1 -0.000082216 0.000411543 -0.001831795 6 6 -0.003442918 -0.005763152 0.003964006 7 6 -0.013917623 0.027807361 -0.033378734 8 8 0.000834030 -0.003208890 -0.005890244 9 8 -0.007243356 -0.015004846 0.010129318 10 1 -0.001506301 -0.000876687 0.000661616 11 1 -0.000485916 0.000188858 0.001000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.033378734 RMS 0.011571699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035675153 RMS 0.016136395 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 --- -0.02139 0.00016 0.01126 0.02099 0.02245 Eigenvalues --- 0.04415 0.06358 0.09025 0.09768 0.15343 Eigenvalues --- 0.16651 0.17143 0.19000 0.20654 0.24650 Eigenvalues --- 0.29359 0.33033 0.33924 0.36041 0.44671 Eigenvalues --- 0.47672 0.50462 0.70628 0.75650 1.26882 Eigenvalues --- 2.04910 8.25535 Eigenvectors required to have negative eigenvalues: R3 R1 A2 D11 A1 1 -0.85806 0.38521 0.21474 0.10141 -0.09970 D10 A10 A3 R9 D9 1 0.08792 -0.07873 0.07443 0.07128 0.06823 RFO step: Lambda0=1.700660239D-02 Lambda=-1.30973766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.07248441 RMS(Int)= 0.00837652 Iteration 2 RMS(Cart)= 0.01179014 RMS(Int)= 0.00004728 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08979 -0.01185 0.00000 -0.14168 -0.14168 1.94811 R2 2.35014 0.01086 0.00000 0.03001 0.03001 2.38015 R3 2.80220 -0.03568 0.00000 0.24566 0.24566 3.04785 R4 2.48385 -0.00314 0.00000 -0.01379 -0.01379 2.47006 R5 2.81977 -0.00024 0.00000 -0.02564 -0.02564 2.79413 R6 1.83968 0.00111 0.00000 0.00139 0.00139 1.84107 R7 2.07148 -0.00009 0.00000 0.00175 0.00175 2.07322 R8 2.06426 -0.00042 0.00000 -0.00039 -0.00039 2.06386 R9 2.44025 -0.01512 0.00000 -0.03511 -0.03511 2.40514 R10 2.29609 -0.00517 0.00000 0.00521 0.00521 2.30129 A1 1.85635 -0.03416 0.00000 0.02902 0.02902 1.88536 A2 2.60250 -0.02860 0.00000 -0.04622 -0.04622 2.55629 A3 2.08259 -0.00039 0.00000 -0.03206 -0.03208 2.05051 A4 2.18317 -0.01218 0.00000 0.00209 0.00206 2.18523 A5 2.01733 0.01261 0.00000 0.02981 0.02978 2.04711 A6 1.90868 0.00276 0.00000 0.01195 0.01195 1.92063 A7 1.87283 -0.00092 0.00000 -0.00183 -0.00184 1.87100 A8 1.88466 0.00136 0.00000 0.00248 0.00248 1.88714 A9 1.83485 0.00121 0.00000 0.00818 0.00817 1.84302 A10 2.32820 -0.02351 0.00000 -0.00413 -0.00413 2.32406 A11 1.91719 -0.03493 0.00000 -0.02972 -0.02972 1.88747 D1 0.03310 0.02891 0.00000 0.04221 0.04221 0.07531 D2 -3.11075 0.00608 0.00000 0.01849 0.01836 -3.09239 D3 0.01530 0.00996 0.00000 0.00534 0.00547 0.02078 D4 0.10679 0.02777 0.00000 0.00499 0.00499 0.11178 D5 0.00076 0.00185 0.00000 0.00521 0.00525 0.00600 D6 -3.12674 -0.00146 0.00000 0.01732 0.01729 -3.10945 D7 1.97943 -0.00301 0.00000 -0.11120 -0.11112 1.86831 D8 -2.33391 -0.00141 0.00000 -0.10148 -0.10140 -2.43530 D9 -1.17718 0.00065 0.00000 -0.12440 -0.12448 -1.30166 D10 0.79266 0.00225 0.00000 -0.11467 -0.11475 0.67791 D11 2.66237 0.02631 0.00000 0.03128 0.03128 2.69364 Item Value Threshold Converged? Maximum Force 0.035675 0.000450 NO RMS Force 0.016136 0.000300 NO Maximum Displacement 0.152733 0.001800 NO RMS Displacement 0.072925 0.001200 NO Predicted change in Energy= 1.973917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.012304 -0.086639 0.076044 2 1 0 -0.055575 -0.184856 1.100000 3 6 0 1.232284 -0.013440 -0.228404 4 8 0 1.529715 0.172503 -1.487558 5 1 0 0.714628 0.233221 -2.017758 6 6 0 2.355880 -0.087052 0.729897 7 6 0 1.956920 0.073914 2.275831 8 8 0 0.739439 -0.219477 2.502872 9 8 0 2.838453 0.559844 2.961244 10 1 0 2.833320 -1.065632 0.595501 11 1 0 3.105633 0.648931 0.431582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.030894 0.000000 3 C 1.259523 1.858124 0.000000 4 O 2.194206 3.055537 1.307099 0.000000 5 H 2.231496 3.238583 1.878989 0.974252 0.000000 6 C 2.433078 2.441651 1.478589 2.380550 3.216503 7 C 2.940471 2.345139 2.608432 3.788841 4.472535 8 O 2.536901 1.612853 2.783023 4.086773 4.543308 9 O 4.090164 3.520541 3.616944 4.653457 5.422894 10 H 3.030906 3.062025 2.085484 2.751635 3.606245 11 H 3.199399 3.336948 2.093742 2.528556 3.448041 6 7 8 9 10 6 C 0.000000 7 C 1.604678 0.000000 8 O 2.402886 1.272748 0.000000 9 O 2.372817 1.217793 2.285456 0.000000 10 H 1.097101 2.211368 2.956075 2.870355 0.000000 11 H 1.092150 2.247541 3.262399 2.545292 1.743775 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 -1.230280 1.181033 -0.109958 2 1 0 -0.273816 1.557680 -0.032146 3 6 0 -1.169208 -0.069337 0.028757 4 8 0 -2.281312 -0.745008 -0.094540 5 1 0 -3.019616 -0.140123 -0.289961 6 6 0 0.066651 -0.839017 0.286574 7 6 0 1.439006 -0.042128 0.048661 8 8 0 1.295148 1.219980 0.127870 9 8 0 2.368265 -0.755340 -0.284247 10 1 0 0.032907 -1.165809 1.333330 11 1 0 0.027268 -1.754174 -0.308177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9850164 1.8092090 1.4274367 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 303.4112290034 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. 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-1704971/199093/Gau-1590422.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004170 -0.000725 -0.000066 Ang= 0.49 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. SCF Done: E(RB3LYP) = -417.751813727 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0035 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 0.43713501D+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. 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 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= 7.11D+01 4.64D+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= 1.86D+01 9.18D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 2.63D-01 9.28D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.19D-03 7.54D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 3.44D-06 2.84D-04. 32 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 7.85D-09 1.17D-05. 11 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.06D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 1.49D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 211 with 36 vectors. Isotropic polarizability for W= 0.000000 55.19 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. 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 -0.009059449 -0.000941083 -0.008868736 2 1 0.016291586 -0.002131937 0.025437974 3 6 0.013304744 0.000808564 -0.000017437 4 8 -0.003120058 0.000772209 0.001042561 5 1 -0.000007743 0.000339189 -0.000815273 6 6 -0.001056426 -0.002568559 0.000830416 7 6 -0.008332026 0.016509747 -0.018037257 8 8 -0.003236532 -0.002263116 -0.006260619 9 8 -0.003225781 -0.009431644 0.004763730 10 1 -0.001597369 -0.000779009 0.001668693 11 1 0.000039055 -0.000314361 0.000255948 ------------------------------------------------------------------- Cartesian Forces: Max 0.025437974 RMS 0.008028791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024386268 RMS 0.009191524 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 --- -0.00712 0.00186 0.00888 0.01975 0.02102 Eigenvalues --- 0.04542 0.06245 0.09080 0.09300 0.14860 Eigenvalues --- 0.16666 0.17440 0.20151 0.23105 0.27370 Eigenvalues --- 0.32029 0.33032 0.33953 0.38705 0.45620 Eigenvalues --- 0.50361 0.52026 0.67649 0.75444 1.22391 Eigenvalues --- 2.04244 8.18455 Eigenvectors required to have negative eigenvalues: R3 D9 D10 D7 D8 1 0.75038 -0.28689 -0.26908 -0.25634 -0.23853 A2 D11 R1 A1 D1 1 -0.23748 -0.18034 -0.17566 0.09317 0.09106 RFO step: Lambda0=1.435377373D-02 Lambda=-1.55591498D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25480065 RMS(Int)= 0.12838640 Iteration 2 RMS(Cart)= 0.08706416 RMS(Int)= 0.05698011 Iteration 3 RMS(Cart)= 0.06631626 RMS(Int)= 0.00452213 Iteration 4 RMS(Cart)= 0.00460132 RMS(Int)= 0.00041399 Iteration 5 RMS(Cart)= 0.00001593 RMS(Int)= 0.00041385 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94811 0.00551 0.00000 -0.03812 -0.03812 1.90999 R2 2.38015 0.00651 0.00000 0.03742 0.03742 2.41757 R3 3.04785 -0.02439 0.00000 0.20808 0.20808 3.25593 R4 2.47006 -0.00077 0.00000 -0.00187 -0.00187 2.46819 R5 2.79413 -0.00002 0.00000 -0.05183 -0.05183 2.74230 R6 1.84107 0.00047 0.00000 -0.00050 -0.00050 1.84057 R7 2.07322 -0.00020 0.00000 0.00220 0.00220 2.07542 R8 2.06386 -0.00025 0.00000 -0.01096 -0.01096 2.05290 R9 2.40514 -0.00705 0.00000 -0.03152 -0.03152 2.37362 R10 2.30129 -0.00342 0.00000 -0.00373 -0.00373 2.29756 A1 1.88536 -0.01879 0.00000 0.02127 0.02127 1.90663 A2 2.55629 -0.01472 0.00000 -0.06013 -0.06013 2.49616 A3 2.05051 0.00044 0.00000 -0.02910 -0.02923 2.02128 A4 2.18523 -0.00694 0.00000 -0.00567 -0.00580 2.17943 A5 2.04711 0.00654 0.00000 0.03403 0.03388 2.08099 A6 1.92063 0.00131 0.00000 0.00384 0.00384 1.92447 A7 1.87100 0.00029 0.00000 0.01089 0.01013 1.88113 A8 1.88714 0.00098 0.00000 0.04174 0.04102 1.92816 A9 1.84302 0.00085 0.00000 0.05734 0.05580 1.89882 A10 2.32406 -0.01190 0.00000 0.00704 0.00704 2.33110 A11 1.88747 -0.02151 0.00000 -0.06472 -0.06472 1.82276 D1 0.07531 0.01477 0.00000 0.15313 0.15313 0.22844 D2 -3.09239 0.00311 0.00000 0.15122 0.15086 -2.94152 D3 0.02078 0.00514 0.00000 0.11982 0.12017 0.14095 D4 0.11178 0.01420 0.00000 -0.04564 -0.04564 0.06614 D5 0.00600 0.00101 0.00000 0.03220 0.03219 0.03820 D6 -3.10945 -0.00063 0.00000 0.06163 0.06163 -3.04782 D7 1.86831 -0.00300 0.00000 -0.58217 -0.58264 1.28567 D8 -2.43530 -0.00142 0.00000 -0.49053 -0.48973 -2.92504 D9 -1.30166 -0.00107 0.00000 -0.61445 -0.61525 -1.91691 D10 0.67791 0.00052 0.00000 -0.52281 -0.52234 0.15557 D11 2.69364 0.01535 0.00000 -0.10813 -0.10813 2.58551 Item Value Threshold Converged? Maximum Force 0.024386 0.000450 NO RMS Force 0.009192 0.000300 NO Maximum Displacement 0.825082 0.001800 NO RMS Displacement 0.328798 0.001200 NO Predicted change in Energy=-1.301665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069259 -0.261455 0.055550 2 1 0 -0.011973 -0.440540 1.046957 3 6 0 1.293914 -0.028433 -0.231836 4 8 0 1.516976 0.446077 -1.428080 5 1 0 0.675822 0.576824 -1.901381 6 6 0 2.406286 -0.186725 0.686552 7 6 0 1.920580 0.239515 2.242002 8 8 0 0.838123 -0.323147 2.541000 9 8 0 2.663545 0.996458 2.836350 10 1 0 2.588319 -1.262678 0.810561 11 1 0 3.302151 0.275419 0.281575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.010721 0.000000 3 C 1.279324 1.873629 0.000000 4 O 2.190353 3.041313 1.306108 0.000000 5 H 2.213642 3.193867 1.880360 0.973986 0.000000 6 C 2.421868 2.458108 1.451160 2.379702 3.205450 7 C 2.908425 2.371787 2.566005 3.697981 4.339449 8 O 2.602387 1.722966 2.825460 4.099530 4.535531 9 O 4.005686 3.524953 3.512842 4.450046 5.154923 10 H 2.813921 2.737392 2.070130 3.013160 3.794212 11 H 3.284952 3.475892 2.094978 2.477679 3.428373 6 7 8 9 10 6 C 0.000000 7 C 1.684344 0.000000 8 O 2.432432 1.256067 0.000000 9 O 2.467334 1.215817 2.271730 0.000000 10 H 1.098267 2.179789 2.634450 3.035322 0.000000 11 H 1.086350 2.398603 3.396280 2.730310 1.776267 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 -1.207122 1.192184 -0.131355 2 1 0 -0.285427 1.591594 -0.019516 3 6 0 -1.151068 -0.066383 0.091214 4 8 0 -2.212844 -0.750521 -0.241209 5 1 0 -2.877259 -0.165807 -0.647794 6 6 0 0.010390 -0.766775 0.607288 7 6 0 1.413125 -0.063726 -0.005143 8 8 0 1.382051 1.184612 0.130463 9 8 0 2.230661 -0.836303 -0.466630 10 1 0 0.101931 -0.523591 1.674374 11 1 0 -0.115903 -1.840671 0.502635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5082036 1.8518092 1.4914872 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 303.1502273477 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 5.07D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999527 0.028728 -0.001878 0.010823 Ang= 3.52 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. SCF Done: E(RB3LYP) = -417.751212970 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0036 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 0.33420405D+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. 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 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= 1.09D+02 7.92D+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= 2.47D+01 9.21D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.98D-01 1.25D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.94D-03 8.93D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 5.69D-06 3.74D-04. 31 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.03D-08 1.42D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.45D-11 5.53D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 1.94D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 209 with 36 vectors. Isotropic polarizability for W= 0.000000 58.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.006190124 -0.002057706 -0.004815432 2 1 0.012325171 -0.000539604 0.015558118 3 6 0.006626355 0.002498232 0.002870812 4 8 -0.000022145 0.001709201 -0.002136199 5 1 0.000287321 0.000174238 0.000414514 6 6 -0.007075465 -0.007480925 -0.000327424 7 6 -0.000131767 0.006848889 0.003568803 8 8 -0.003501592 0.000909112 -0.013329391 9 8 -0.001145003 -0.008161415 -0.008120491 10 1 -0.000794800 0.002503345 0.002662871 11 1 -0.000377950 0.003596631 0.003653818 ------------------------------------------------------------------- Cartesian Forces: Max 0.015558118 RMS 0.005659513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047852287 RMS 0.013363021 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 --- -0.00849 0.00917 0.01476 0.01998 0.02946 Eigenvalues --- 0.04542 0.05452 0.08073 0.09507 0.12581 Eigenvalues --- 0.16225 0.16907 0.19995 0.21172 0.29837 Eigenvalues --- 0.32471 0.33828 0.35126 0.38993 0.45603 Eigenvalues --- 0.50460 0.55329 0.63242 0.75805 0.98888 Eigenvalues --- 1.96802 4.57264 Eigenvectors required to have negative eigenvalues: R3 D9 D7 A2 D10 1 -0.79455 0.28639 0.25609 0.25103 0.18415 D8 R1 A10 D11 A1 1 0.15385 0.13226 -0.11208 0.10918 -0.10268 RFO step: Lambda0=8.152306306D-03 Lambda=-7.23520233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.13684308 RMS(Int)= 0.02157972 Iteration 2 RMS(Cart)= 0.02294267 RMS(Int)= 0.00154840 Iteration 3 RMS(Cart)= 0.00070391 RMS(Int)= 0.00136737 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00136737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90999 -0.00272 0.00000 -0.03958 -0.03958 1.87041 R2 2.41757 -0.00236 0.00000 0.03498 0.03498 2.45255 R3 3.25593 -0.01789 0.00000 0.23706 0.23706 3.49299 R4 2.46819 0.00231 0.00000 0.01095 0.01095 2.47913 R5 2.74230 -0.00238 0.00000 -0.06276 -0.06276 2.67953 R6 1.84057 -0.00043 0.00000 -0.00239 -0.00239 1.83818 R7 2.07542 -0.00228 0.00000 -0.01591 -0.01591 2.05952 R8 2.05290 -0.00014 0.00000 -0.00499 -0.00499 2.04792 R9 2.37362 -0.00061 0.00000 -0.03937 -0.03937 2.33425 R10 2.29756 -0.00975 0.00000 -0.01787 -0.01787 2.27969 A1 1.90663 -0.04785 0.00000 0.01337 0.01337 1.92000 A2 2.49616 -0.03508 0.00000 -0.06369 -0.06369 2.43247 A3 2.02128 0.01048 0.00000 -0.02449 -0.02470 1.99658 A4 2.17943 -0.02131 0.00000 0.00725 0.00701 2.18644 A5 2.08099 0.01064 0.00000 0.01517 0.01493 2.09592 A6 1.92447 -0.00023 0.00000 -0.00498 -0.00498 1.91949 A7 1.88113 0.00385 0.00000 0.07568 0.07261 1.95374 A8 1.92816 0.00423 0.00000 0.02989 0.02683 1.95499 A9 1.89882 0.00117 0.00000 0.06390 0.05878 1.95761 A10 2.33110 0.01271 0.00000 0.07967 0.07967 2.41077 A11 1.82276 -0.01948 0.00000 0.00062 0.00062 1.82337 D1 0.22844 -0.01593 0.00000 0.04714 0.04714 0.27559 D2 -2.94152 0.00014 0.00000 0.15345 0.15321 -2.78831 D3 0.14095 -0.00296 0.00000 0.11275 0.11300 0.25395 D4 0.06614 -0.01226 0.00000 -0.08698 -0.08698 -0.02084 D5 0.03820 -0.00178 0.00000 0.04769 0.04785 0.08605 D6 -3.04782 0.00229 0.00000 0.08613 0.08598 -2.96184 D7 1.28567 -0.00037 0.00000 -0.26187 -0.26359 1.02209 D8 -2.92504 0.00578 0.00000 -0.12193 -0.11985 -3.04489 D9 -1.91691 -0.00362 0.00000 -0.30509 -0.30717 -2.22408 D10 0.15557 0.00252 0.00000 -0.16515 -0.16343 -0.00787 D11 2.58551 0.00476 0.00000 0.03384 0.03384 2.61935 Item Value Threshold Converged? Maximum Force 0.047852 0.000450 NO RMS Force 0.013363 0.000300 NO Maximum Displacement 0.335006 0.001800 NO RMS Displacement 0.143946 0.001200 NO Predicted change in Energy= 8.022836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.094518 -0.391563 0.003120 2 1 0 -0.025087 -0.564965 0.970220 3 6 0 1.328899 -0.074230 -0.241783 4 8 0 1.509655 0.566248 -1.372358 5 1 0 0.650931 0.754101 -1.788881 6 6 0 2.415370 -0.263733 0.649419 7 6 0 1.899317 0.306837 2.243088 8 8 0 0.855024 -0.267256 2.568155 9 8 0 2.665407 1.111864 2.712491 10 1 0 2.534615 -1.310223 0.929438 11 1 0 3.334352 0.164234 0.266341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.989776 0.000000 3 C 1.297834 1.882299 0.000000 4 O 2.193617 3.020389 1.311901 0.000000 5 H 2.198502 3.132024 1.881299 0.972722 0.000000 6 C 2.412550 2.479816 1.417947 2.365749 3.177190 7 C 2.960155 2.466488 2.577823 3.645625 4.244442 8 O 2.678288 1.848410 2.856145 4.080552 4.479797 9 O 4.026221 3.617461 3.452652 4.280123 4.944538 10 H 2.766962 2.666299 2.086430 3.141648 3.898585 11 H 3.297683 3.508989 2.082522 2.485249 3.431126 6 7 8 9 10 6 C 0.000000 7 C 1.769645 0.000000 8 O 2.473103 1.235232 0.000000 9 O 2.492198 1.206358 2.280414 0.000000 10 H 1.089850 2.178110 2.567917 3.010464 0.000000 11 H 1.083712 2.446873 3.410512 2.707239 1.803691 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 -1.261932 1.197866 -0.094508 2 1 0 -0.379981 1.640684 -0.018797 3 6 0 -1.143360 -0.071952 0.146066 4 8 0 -2.124760 -0.806072 -0.321915 5 1 0 -2.734705 -0.253843 -0.840758 6 6 0 -0.017556 -0.689857 0.747176 7 6 0 1.427611 -0.037345 -0.038548 8 8 0 1.413407 1.195839 0.031121 9 8 0 2.151983 -0.904958 -0.460252 10 1 0 0.190026 -0.283363 1.736845 11 1 0 -0.105093 -1.769963 0.758975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1793232 1.8861380 1.5190905 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 302.6069295040 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.87D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999730 0.023151 -0.000750 -0.001987 Ang= 2.66 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. SCF Done: E(RB3LYP) = -417.750689087 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.32033551D+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. 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 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= 1.22D+02 9.39D+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= 2.92D+01 1.04D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.56D-01 1.14D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.11D-03 9.75D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 7.44D-06 4.80D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.27D-08 1.60D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.79D-11 5.85D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.17D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 58.95 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. 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 -0.004243105 -0.001256780 -0.005543666 2 1 0.008879598 -0.001485035 0.012535146 3 6 0.001335553 0.004392258 0.001899759 4 8 0.000715658 0.001047415 -0.002111112 5 1 0.000327407 -0.000113118 0.000435568 6 6 -0.003060635 -0.007296011 -0.003385286 7 6 -0.000008657 0.006787955 0.004833164 8 8 -0.003477328 -0.000237136 -0.008920141 9 8 -0.000349864 -0.005121583 -0.003734981 10 1 -0.000237925 0.000928036 0.001092990 11 1 0.000119298 0.002354000 0.002898559 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535146 RMS 0.004303429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016765641 RMS 0.004802090 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 --- -0.01222 0.00707 0.00980 0.01809 0.02335 Eigenvalues --- 0.04081 0.04801 0.07521 0.08164 0.10417 Eigenvalues --- 0.15217 0.15939 0.17330 0.20524 0.29566 Eigenvalues --- 0.34251 0.35718 0.36466 0.43159 0.45302 Eigenvalues --- 0.50656 0.58261 0.62164 0.74465 0.81058 Eigenvalues --- 1.68997 3.15171 Eigenvectors required to have negative eigenvalues: R3 D9 D7 A10 A2 1 0.68329 -0.39199 -0.37765 0.23778 -0.15173 A7 D10 R5 D8 D1 1 0.13512 -0.13296 -0.12243 -0.11862 0.11341 RFO step: Lambda0=1.247946077D-03 Lambda=-6.25695308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13112018 RMS(Int)= 0.03073746 Iteration 2 RMS(Cart)= 0.03414767 RMS(Int)= 0.00468309 Iteration 3 RMS(Cart)= 0.00166898 RMS(Int)= 0.00436266 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00436265 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00436265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87041 0.00401 0.00000 0.00170 0.00170 1.87210 R2 2.45255 -0.00060 0.00000 0.03876 0.03876 2.49131 R3 3.49299 -0.00836 0.00000 -0.08710 -0.08710 3.40589 R4 2.47913 0.00204 0.00000 0.02305 0.02305 2.50219 R5 2.67953 -0.00152 0.00000 -0.07955 -0.07955 2.59998 R6 1.83818 -0.00050 0.00000 -0.00462 -0.00462 1.83355 R7 2.05952 -0.00064 0.00000 -0.01756 -0.01756 2.04196 R8 2.04792 0.00001 0.00000 -0.00669 -0.00669 2.04123 R9 2.33425 0.00018 0.00000 -0.05067 -0.05067 2.28358 R10 2.27969 -0.00509 0.00000 -0.04276 -0.04276 2.23693 A1 1.92000 -0.01677 0.00000 -0.03866 -0.03866 1.88133 A2 2.43247 -0.00776 0.00000 0.06457 0.06457 2.49704 A3 1.99658 0.00565 0.00000 -0.00668 -0.00668 1.98990 A4 2.18644 -0.01010 0.00000 -0.02001 -0.02001 2.16643 A5 2.09592 0.00445 0.00000 0.02627 0.02627 2.12219 A6 1.91949 -0.00042 0.00000 -0.01476 -0.01476 1.90473 A7 1.95374 0.00142 0.00000 0.09807 0.08596 2.03970 A8 1.95499 0.00358 0.00000 0.07225 0.06004 2.01503 A9 1.95761 0.00008 0.00000 0.08179 0.06631 2.02392 A10 2.41077 0.00717 0.00000 0.14633 0.14633 2.55710 A11 1.82337 -0.00201 0.00000 0.05168 0.05168 1.87505 D1 0.27559 0.00142 0.00000 0.11910 0.11910 0.39468 D2 -2.78831 0.00258 0.00000 0.16308 0.16303 -2.62528 D3 0.25395 0.00299 0.00000 0.15985 0.15990 0.41384 D4 -0.02084 -0.00175 0.00000 -0.20337 -0.20337 -0.22421 D5 0.08605 -0.00018 0.00000 0.06284 0.06281 0.14886 D6 -2.96184 0.00035 0.00000 0.06865 0.06868 -2.89316 D7 1.02209 -0.00126 0.00000 -0.31499 -0.31928 0.70281 D8 -3.04489 0.00290 0.00000 -0.06692 -0.06261 -3.10750 D9 -2.22408 -0.00083 0.00000 -0.32031 -0.32462 -2.54870 D10 -0.00787 0.00333 0.00000 -0.07224 -0.06796 -0.07582 D11 2.61935 0.00322 0.00000 0.14283 0.14283 2.76218 Item Value Threshold Converged? Maximum Force 0.016766 0.000450 NO RMS Force 0.004802 0.000300 NO Maximum Displacement 0.246037 0.001800 NO RMS Displacement 0.134922 0.001200 NO Predicted change in Energy=-3.469589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.143596 -0.515368 -0.023408 2 1 0 0.062839 -0.641748 0.955848 3 6 0 1.373692 -0.115173 -0.277860 4 8 0 1.478822 0.655359 -1.349528 5 1 0 0.590289 0.884299 -1.665013 6 6 0 2.449379 -0.355039 0.545747 7 6 0 1.830788 0.394887 2.302451 8 8 0 0.778382 -0.151311 2.535664 9 8 0 2.663331 1.141026 2.691508 10 1 0 2.503302 -1.330769 1.006890 11 1 0 3.388581 0.065153 0.216952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.990675 0.000000 3 C 1.318346 1.875541 0.000000 4 O 2.216308 3.000376 1.324101 0.000000 5 H 2.203058 3.078301 1.880653 0.970275 0.000000 6 C 2.380394 2.438433 1.375851 2.356895 3.143188 7 C 3.014100 2.452263 2.669664 3.678135 4.185586 8 O 2.661642 1.802317 2.876042 4.029398 4.330537 9 O 4.057521 3.599077 3.472514 4.238975 4.831427 10 H 2.700852 2.536378 2.098636 3.247610 3.962979 11 H 3.305253 3.479401 2.082578 2.539564 3.470335 6 7 8 9 10 6 C 0.000000 7 C 2.007748 0.000000 8 O 2.606435 1.208420 0.000000 9 O 2.624553 1.183730 2.290733 0.000000 10 H 1.080559 2.260231 2.589135 2.995550 0.000000 11 H 1.080170 2.623880 3.498059 2.794086 1.832025 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 -1.268072 1.204870 0.002221 2 1 0 -0.360797 1.596278 0.073557 3 6 0 -1.160626 -0.096666 0.182489 4 8 0 -2.077444 -0.806677 -0.456709 5 1 0 -2.576318 -0.222225 -1.049139 6 6 0 -0.127663 -0.699007 0.863032 7 6 0 1.492888 -0.000351 -0.094436 8 8 0 1.392708 1.203562 -0.065517 9 8 0 2.159453 -0.928373 -0.403763 10 1 0 0.218308 -0.206913 1.760671 11 1 0 -0.161957 -1.778048 0.898552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9137406 1.8667529 1.5187335 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 300.6046896881 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.58D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 0.001662 0.006339 -0.000405 Ang= 0.75 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. SCF Done: E(RB3LYP) = -417.755408304 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0033 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 0.38710646D+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. 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 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 9.07D+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= 2.41D+01 8.09D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 3.69D-01 7.18D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.96D-03 6.88D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 8.48D-06 4.21D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.51D-08 1.26D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 2.01D-11 6.37D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.43D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 58.39 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. 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 -0.003613403 -0.001149752 -0.000177885 2 1 0.002842085 -0.000899345 0.001319151 3 6 -0.002614955 0.002963110 0.002058255 4 8 0.000531120 0.000484839 -0.001596679 5 1 0.000186126 -0.000314966 0.000077979 6 6 0.004610780 -0.005074798 -0.007882822 7 6 -0.003500469 0.005631865 0.009876922 8 8 -0.002395696 -0.001890759 -0.004798566 9 8 0.003528322 -0.000413720 -0.002178290 10 1 -0.000379581 -0.000956855 0.000927442 11 1 0.000805670 0.001620381 0.002374492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876922 RMS 0.003299736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015271894 RMS 0.005804456 Search for a saddle point. Step number 7 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 0 Eigenvalues --- -0.05743 -0.00127 0.00734 0.01446 0.01792 Eigenvalues --- 0.02348 0.04415 0.05208 0.06805 0.08200 Eigenvalues --- 0.11619 0.12950 0.16752 0.20578 0.28137 Eigenvalues --- 0.34151 0.36249 0.36540 0.41204 0.44971 Eigenvalues --- 0.49357 0.51247 0.56672 0.71894 0.86746 Eigenvalues --- 1.00160 1.74300 Eigenvectors required to have negative eigenvalues: A10 D7 R3 D9 A11 1 0.62478 -0.34995 0.34991 -0.30175 0.20102 R9 R5 A2 D1 A7 1 -0.18114 -0.17345 0.16159 0.13824 0.13732 RFO step: Lambda0=4.234155986D-03 Lambda=-4.54994948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.07027163 RMS(Int)= 0.01593449 Iteration 2 RMS(Cart)= 0.02132782 RMS(Int)= 0.00022269 Iteration 3 RMS(Cart)= 0.00030081 RMS(Int)= 0.00002144 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87210 0.00382 0.00000 0.02171 0.02171 1.89382 R2 2.49131 0.00332 0.00000 -0.00738 -0.00738 2.48393 R3 3.40589 0.00251 0.00000 -0.26401 -0.26401 3.14188 R4 2.50219 0.00139 0.00000 -0.00136 -0.00136 2.50083 R5 2.59998 0.00196 0.00000 0.01117 0.01117 2.61115 R6 1.83355 -0.00027 0.00000 0.00062 0.00062 1.83417 R7 2.04196 0.00124 0.00000 0.00328 0.00328 2.04524 R8 2.04123 0.00061 0.00000 0.00042 0.00042 2.04165 R9 2.28358 0.00090 0.00000 0.01071 0.01071 2.29430 R10 2.23693 0.00150 0.00000 0.00140 0.00140 2.23832 A1 1.88133 0.01524 0.00000 -0.02428 -0.02428 1.85705 A2 2.49704 0.01527 0.00000 0.12865 0.12865 2.62569 A3 1.98990 -0.00148 0.00000 0.01528 0.01526 2.00517 A4 2.16643 0.00350 0.00000 -0.01566 -0.01568 2.15075 A5 2.12219 -0.00173 0.00000 0.00139 0.00138 2.12356 A6 1.90473 -0.00028 0.00000 -0.00315 -0.00315 1.90158 A7 2.03970 -0.00059 0.00000 -0.01444 -0.01443 2.02527 A8 2.01503 0.00312 0.00000 0.01356 0.01357 2.02860 A9 2.02392 -0.00036 0.00000 -0.00240 -0.00239 2.02154 A10 2.55710 0.00832 0.00000 -0.01393 -0.01393 2.54318 A11 1.87505 0.01199 0.00000 0.01448 0.01448 1.88953 D1 0.39468 0.01385 0.00000 -0.22436 -0.22436 0.17033 D2 -2.62528 0.00485 0.00000 0.10170 0.10170 -2.52358 D3 0.41384 0.00792 0.00000 0.11304 0.11304 0.52688 D4 -0.22421 0.00458 0.00000 0.14621 0.14621 -0.07800 D5 0.14886 0.00148 0.00000 -0.00654 -0.00647 0.14239 D6 -2.89316 -0.00184 0.00000 -0.01641 -0.01648 -2.90964 D7 0.70281 -0.00231 0.00000 0.04822 0.04825 0.75106 D8 -3.10750 0.00064 0.00000 0.04280 0.04283 -3.06467 D9 -2.54870 0.00103 0.00000 0.06104 0.06101 -2.48769 D10 -0.07582 0.00398 0.00000 0.05563 0.05559 -0.02023 D11 2.76218 0.00140 0.00000 0.04807 0.04807 2.81025 Item Value Threshold Converged? Maximum Force 0.015272 0.000450 NO RMS Force 0.005804 0.000300 NO Maximum Displacement 0.225596 0.001800 NO RMS Displacement 0.083944 0.001200 NO Predicted change in Energy=-4.313760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.159075 -0.528674 0.006240 2 1 0 0.095418 -0.522368 1.006361 3 6 0 1.372089 -0.118825 -0.291043 4 8 0 1.458404 0.615970 -1.388298 5 1 0 0.562946 0.820488 -1.701976 6 6 0 2.465454 -0.333737 0.526043 7 6 0 1.817313 0.374964 2.322893 8 8 0 0.720736 -0.117650 2.492783 9 8 0 2.672367 1.045911 2.793725 10 1 0 2.544052 -1.319915 0.964943 11 1 0 3.395147 0.115152 0.207582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.002165 0.000000 3 C 1.314442 1.864402 0.000000 4 O 2.223331 2.981264 1.323383 0.000000 5 H 2.213900 3.058911 1.878231 0.970601 0.000000 6 C 2.372252 2.425564 1.381761 2.362370 3.148943 7 C 2.988846 2.345929 2.697168 3.736286 4.239281 8 O 2.582112 1.662609 2.859012 4.018102 4.301280 9 O 4.070139 3.506399 3.544450 4.375827 4.971096 10 H 2.689477 2.575579 2.096095 3.234815 3.952033 11 H 3.305634 3.454373 2.096696 2.559028 3.487875 6 7 8 9 10 6 C 0.000000 7 C 2.037404 0.000000 8 O 2.637954 1.214089 0.000000 9 O 2.662447 1.184470 2.292009 0.000000 10 H 1.082293 2.290151 2.665374 2.992999 0.000000 11 H 1.080393 2.651717 3.525453 2.841982 1.832315 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 -1.229118 1.199020 0.080209 2 1 0 -0.279845 1.519391 0.056153 3 6 0 -1.176449 -0.111255 0.170556 4 8 0 -2.133198 -0.753300 -0.480408 5 1 0 -2.630802 -0.116521 -1.017966 6 6 0 -0.146657 -0.786219 0.797625 7 6 0 1.505080 0.004636 -0.095307 8 8 0 1.348888 1.208256 -0.065055 9 8 0 2.239627 -0.880058 -0.379432 10 1 0 0.188182 -0.372490 1.739999 11 1 0 -0.178970 -1.864698 0.742054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0431370 1.8296882 1.4916112 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 300.0976385881 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.83D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999737 -0.022912 0.000912 -0.000057 Ang= -2.63 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. SCF Done: E(RB3LYP) = -417.755443821 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0033 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 0.34004392D+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. 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 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= 1.11D+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= 2.50D+01 9.83D-01. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.00D-01 8.13D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.04D-03 7.98D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 7.80D-06 3.95D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.46D-08 1.36D-05. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 2.08D-11 6.05D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.70D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 58.82 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. 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 -0.003583539 0.002124930 -0.001993230 2 1 0.002605615 -0.004672560 0.001879457 3 6 0.000149485 0.000997207 0.002864867 4 8 0.000121580 0.000806237 -0.001501131 5 1 0.000175273 -0.000191887 0.000103586 6 6 0.001499214 -0.002678976 -0.004422523 7 6 -0.003172983 0.004355369 0.009256506 8 8 0.001316020 0.000752364 -0.004800413 9 8 0.001134794 -0.002950799 -0.004888385 10 1 -0.000715615 0.000204538 0.001866945 11 1 0.000470154 0.001253577 0.001634321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256506 RMS 0.002897985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011208015 RMS 0.002363678 Search for a saddle point. Step number 8 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 0 0 Eigenvalues --- -0.08090 0.00374 0.01199 0.01571 0.02211 Eigenvalues --- 0.02405 0.04357 0.05049 0.06896 0.08049 Eigenvalues --- 0.11625 0.12816 0.16629 0.20823 0.27924 Eigenvalues --- 0.33607 0.35931 0.36488 0.39688 0.43663 Eigenvalues --- 0.48217 0.51116 0.55909 0.69903 0.85033 Eigenvalues --- 0.92860 1.59624 Eigenvectors required to have negative eigenvalues: A10 R3 D7 D9 A2 1 0.63053 0.34836 -0.31510 -0.26512 0.21390 A11 R9 R5 R2 R10 1 0.21006 -0.19710 -0.17837 0.13352 -0.13195 RFO step: Lambda0=8.909860035D-04 Lambda=-1.52982084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04310711 RMS(Int)= 0.01881671 Iteration 2 RMS(Cart)= 0.03138361 RMS(Int)= 0.00085467 Iteration 3 RMS(Cart)= 0.00183951 RMS(Int)= 0.00000681 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000670 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89382 0.00131 0.00000 0.02646 0.02646 1.92028 R2 2.48393 0.00157 0.00000 -0.01390 -0.01390 2.47004 R3 3.14188 -0.00013 0.00000 -0.12837 -0.12837 3.01351 R4 2.50083 0.00152 0.00000 -0.00250 -0.00250 2.49833 R5 2.61115 0.00064 0.00000 0.01595 0.01595 2.62710 R6 1.83417 -0.00024 0.00000 0.00054 0.00054 1.83471 R7 2.04524 0.00052 0.00000 0.00269 0.00269 2.04792 R8 2.04165 0.00044 0.00000 0.00023 0.00023 2.04188 R9 2.29430 -0.00188 0.00000 0.01346 0.01346 2.30776 R10 2.23832 -0.00280 0.00000 0.00549 0.00549 2.24382 A1 1.85705 -0.00273 0.00000 -0.01826 -0.01826 1.83879 A2 2.62569 -0.00166 0.00000 -0.00923 -0.00923 2.61646 A3 2.00517 0.00045 0.00000 0.01228 0.01228 2.01744 A4 2.15075 -0.00073 0.00000 -0.01112 -0.01112 2.13963 A5 2.12356 0.00032 0.00000 -0.00154 -0.00154 2.12202 A6 1.90158 -0.00020 0.00000 0.00033 0.00033 1.90190 A7 2.02527 0.00054 0.00000 -0.00680 -0.00680 2.01847 A8 2.02860 0.00207 0.00000 0.01073 0.01073 2.03933 A9 2.02154 -0.00011 0.00000 0.00068 0.00067 2.02221 A10 2.54318 0.01121 0.00000 -0.02584 -0.02584 2.51734 A11 1.88953 -0.00016 0.00000 0.00950 0.00950 1.89904 D1 0.17033 0.00204 0.00000 0.22749 0.22749 0.39782 D2 -2.52358 -0.00012 0.00000 -0.05159 -0.05158 -2.57516 D3 0.52688 0.00032 0.00000 -0.05617 -0.05618 0.47070 D4 -0.07800 -0.00077 0.00000 -0.29700 -0.29700 -0.37500 D5 0.14239 0.00010 0.00000 -0.01689 -0.01690 0.12548 D6 -2.90964 -0.00027 0.00000 -0.01182 -0.01180 -2.92143 D7 0.75106 -0.00203 0.00000 0.02924 0.02922 0.78029 D8 -3.06467 0.00142 0.00000 0.03594 0.03593 -3.02874 D9 -2.48769 -0.00156 0.00000 0.02500 0.02501 -2.46268 D10 -0.02023 0.00189 0.00000 0.03170 0.03172 0.01148 D11 2.81025 0.00126 0.00000 0.11276 0.11276 2.92301 Item Value Threshold Converged? Maximum Force 0.011208 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.113213 0.001800 NO RMS Displacement 0.047211 0.001200 NO Predicted change in Energy=-4.455639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.156769 -0.525283 0.016987 2 1 0 0.131504 -0.554108 1.032431 3 6 0 1.359325 -0.113632 -0.287771 4 8 0 1.452024 0.614991 -1.387024 5 1 0 0.558511 0.806673 -1.714921 6 6 0 2.454812 -0.321469 0.542514 7 6 0 1.826961 0.368869 2.282844 8 8 0 0.696397 -0.064856 2.441166 9 8 0 2.702608 0.986002 2.794954 10 1 0 2.541079 -1.315573 0.965305 11 1 0 3.383012 0.149703 0.252767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.016167 0.000000 3 C 1.307086 1.855935 0.000000 4 O 2.224671 2.994049 1.322060 0.000000 5 H 2.221488 3.095481 1.877504 0.970887 0.000000 6 C 2.366162 2.385770 1.390202 2.367628 3.156687 7 C 2.953500 2.299999 2.656981 3.697173 4.216962 8 O 2.525833 1.594680 2.808726 3.960834 4.248721 9 O 4.059850 3.476924 3.537908 4.380702 4.996827 10 H 2.684922 2.527922 2.100335 3.232116 3.951976 11 H 3.304519 3.416948 2.111122 2.575679 3.504456 6 7 8 9 10 6 C 0.000000 7 C 1.974718 0.000000 8 O 2.600529 1.221212 0.000000 9 O 2.616174 1.187378 2.292237 0.000000 10 H 1.083714 2.254600 2.673071 2.944648 0.000000 11 H 1.080515 2.567205 3.471747 2.761351 1.834011 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 -1.226325 1.185454 0.115915 2 1 0 -0.260505 1.500498 0.139040 3 6 0 -1.166178 -0.119188 0.168521 4 8 0 -2.120957 -0.761575 -0.482309 5 1 0 -2.645350 -0.119613 -0.987796 6 6 0 -0.108998 -0.796625 0.765271 7 6 0 1.474408 0.009045 -0.096839 8 8 0 1.289775 1.216201 -0.103473 9 8 0 2.256913 -0.847321 -0.350194 10 1 0 0.213883 -0.410135 1.724859 11 1 0 -0.098670 -1.872209 0.662670 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1255877 1.8602774 1.5109553 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 301.6774806096 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. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 4.86D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.003793 -0.001867 -0.006044 Ang= -0.85 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. SCF Done: E(RB3LYP) = -417.755840497 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.34120525D+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. 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 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= 1.11D+02 9.10D+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= 2.63D+01 1.04D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.20D-01 9.94D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.18D-03 9.12D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 6.84D-06 3.61D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.34D-08 1.38D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.90D-11 5.49D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.42D-14 2.26D-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 58.59 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. 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 -0.001097068 0.000237696 -0.001037279 2 1 0.001040296 -0.000621140 0.000713510 3 6 0.000569090 0.000077502 0.000966841 4 8 -0.000050891 0.000246115 -0.000433053 5 1 0.000059462 -0.000034379 0.000020177 6 6 0.000185337 0.000163028 0.000189163 7 6 -0.001203987 0.001030008 0.002416668 8 8 0.000783845 0.000250342 -0.000711746 9 8 -0.000282477 -0.001548037 -0.002447417 10 1 -0.000084958 0.000124394 0.000265175 11 1 0.000081350 0.000074470 0.000057961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447417 RMS 0.000853502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004836697 RMS 0.001612774 Search for a saddle point. Step number 9 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 0 0 0 Eigenvalues --- -0.07675 0.00581 0.01384 0.01651 0.02353 Eigenvalues --- 0.02555 0.04987 0.05548 0.06868 0.09287 Eigenvalues --- 0.11849 0.12904 0.16622 0.20989 0.28139 Eigenvalues --- 0.35602 0.36020 0.36452 0.37855 0.44812 Eigenvalues --- 0.50792 0.51673 0.57216 0.67831 0.83916 Eigenvalues --- 1.03788 1.73587 Eigenvectors required to have negative eigenvalues: A10 R3 D7 D9 R9 1 0.58690 0.40269 -0.32997 -0.28389 -0.19876 A11 R5 R1 A2 A7 1 0.19802 -0.18889 -0.16497 0.14685 0.13863 RFO step: Lambda0=7.500666153D-06 Lambda=-9.44871725D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00958794 RMS(Int)= 0.00008863 Iteration 2 RMS(Cart)= 0.00034611 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92028 -0.00001 0.00000 0.00581 0.00581 1.92609 R2 2.47004 0.00066 0.00000 -0.00071 -0.00071 2.46933 R3 3.01351 -0.00099 0.00000 -0.01726 -0.01726 2.99625 R4 2.49833 0.00046 0.00000 0.00054 0.00054 2.49887 R5 2.62710 0.00040 0.00000 0.00111 0.00111 2.62821 R6 1.83471 -0.00007 0.00000 -0.00007 -0.00007 1.83464 R7 2.04792 -0.00002 0.00000 0.00025 0.00025 2.04818 R8 2.04188 0.00009 0.00000 0.00010 0.00010 2.04198 R9 2.30776 -0.00156 0.00000 0.00040 0.00040 2.30815 R10 2.24382 -0.00207 0.00000 -0.00104 -0.00104 2.24278 A1 1.83879 -0.00354 0.00000 -0.00729 -0.00729 1.83151 A2 2.61646 -0.00339 0.00000 0.00295 0.00295 2.61941 A3 2.01744 0.00006 0.00000 0.00148 0.00148 2.01893 A4 2.13963 -0.00018 0.00000 -0.00218 -0.00218 2.13745 A5 2.12202 0.00010 0.00000 0.00053 0.00053 2.12255 A6 1.90190 -0.00002 0.00000 -0.00016 -0.00016 1.90174 A7 2.01847 0.00017 0.00000 -0.00081 -0.00081 2.01766 A8 2.03933 0.00010 0.00000 0.00074 0.00074 2.04007 A9 2.02221 -0.00002 0.00000 -0.00089 -0.00089 2.02132 A10 2.51734 0.00454 0.00000 0.00335 0.00335 2.52069 A11 1.89904 -0.00484 0.00000 -0.00617 -0.00617 1.89287 D1 0.39782 -0.00181 0.00000 0.03628 0.03628 0.43410 D2 -2.57516 -0.00076 0.00000 -0.00758 -0.00758 -2.58274 D3 0.47070 -0.00103 0.00000 -0.00952 -0.00952 0.46118 D4 -0.37500 -0.00110 0.00000 -0.04600 -0.04600 -0.42100 D5 0.12548 -0.00016 0.00000 -0.00272 -0.00272 0.12277 D6 -2.92143 0.00013 0.00000 -0.00063 -0.00063 -2.92207 D7 0.78029 -0.00013 0.00000 0.00569 0.00569 0.78598 D8 -3.02874 0.00022 0.00000 0.00398 0.00398 -3.02476 D9 -2.46268 -0.00042 0.00000 0.00368 0.00368 -2.45900 D10 0.01148 -0.00007 0.00000 0.00197 0.00197 0.01345 D11 2.92301 0.00038 0.00000 0.01949 0.01949 2.94250 Item Value Threshold Converged? Maximum Force 0.004837 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.024228 0.001800 NO RMS Displacement 0.009502 0.001200 NO Predicted change in Energy=-4.370130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.156150 -0.525324 0.017960 2 1 0 0.139854 -0.558094 1.036544 3 6 0 1.357937 -0.112457 -0.286575 4 8 0 1.452072 0.615677 -1.386373 5 1 0 0.559033 0.804507 -1.717093 6 6 0 2.451621 -0.317664 0.547717 7 6 0 1.825367 0.366470 2.275931 8 8 0 0.691651 -0.058684 2.436571 9 8 0 2.709833 0.973181 2.784047 10 1 0 2.539747 -1.312711 0.968241 11 1 0 3.379738 0.156415 0.262282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.019241 0.000000 3 C 1.306711 1.852826 0.000000 4 O 2.225634 2.995026 1.322345 0.000000 5 H 2.222875 3.100792 1.877619 0.970851 0.000000 6 C 2.364942 2.375084 1.390789 2.368739 3.157613 7 C 2.946187 2.287325 2.648452 3.689705 4.211855 8 O 2.520752 1.585549 2.803988 3.955743 4.244480 9 O 4.051920 3.464588 3.526323 4.370604 4.991459 10 H 2.684129 2.516664 2.100440 3.232016 3.951818 11 H 3.303934 3.406884 2.112158 2.577766 3.506326 6 7 8 9 10 6 C 0.000000 7 C 1.961367 0.000000 8 O 2.594674 1.221422 0.000000 9 O 2.595020 1.186828 2.293152 0.000000 10 H 1.083848 2.245004 2.672833 2.924275 0.000000 11 H 1.080567 2.552446 3.464046 2.734078 1.833657 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 -1.224781 1.184530 0.121560 2 1 0 -0.254359 1.494881 0.150146 3 6 0 -1.162799 -0.119847 0.169035 4 8 0 -2.118577 -0.762871 -0.480275 5 1 0 -2.647846 -0.120388 -0.979916 6 6 0 -0.099714 -0.795813 0.758286 7 6 0 1.468770 0.011456 -0.099113 8 8 0 1.284975 1.218911 -0.111116 9 8 0 2.249053 -0.848684 -0.343814 10 1 0 0.223226 -0.413533 1.719691 11 1 0 -0.083921 -1.870823 0.649989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1315958 1.8706733 1.5163270 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 302.0687860748 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000041 -0.000683 -0.000360 Ang= 0.09 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. SCF Done: E(RB3LYP) = -417.755884594 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0033 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 0.34720025D+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. 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 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= 1.11D+02 9.05D+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= 2.62D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.17D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.14D-03 9.20D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 6.59D-06 3.60D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.31D-08 1.38D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.85D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.33D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 58.46 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. 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 -0.000026445 0.000061486 -0.000031643 2 1 0.000017238 -0.000112662 0.000037649 3 6 0.000014990 -0.000000859 0.000024779 4 8 -0.000001257 0.000005803 -0.000008893 5 1 0.000000989 -0.000001173 0.000000562 6 6 -0.000006336 -0.000015269 -0.000024773 7 6 -0.000007306 0.000001560 0.000051440 8 8 0.000007480 0.000066689 -0.000040693 9 8 -0.000000271 -0.000003439 -0.000006104 10 1 0.000001416 -0.000002284 -0.000004490 11 1 -0.000000498 0.000000147 0.000002167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112662 RMS 0.000030488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091136 RMS 0.000026341 Search for a saddle point. Step number 10 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 0 0 0 0 Eigenvalues --- -0.07398 0.00511 0.01332 0.01649 0.02336 Eigenvalues --- 0.02579 0.04991 0.05745 0.06890 0.09543 Eigenvalues --- 0.11925 0.12940 0.16616 0.20997 0.28167 Eigenvalues --- 0.35552 0.36133 0.36444 0.37479 0.44765 Eigenvalues --- 0.50881 0.51956 0.57242 0.67945 0.84347 Eigenvalues --- 1.05443 1.82367 Eigenvectors required to have negative eigenvalues: A10 R3 D7 D9 R9 1 -0.57978 -0.41735 0.33273 0.28876 0.19640 R5 A11 R1 A7 R2 1 0.18855 -0.18734 0.17230 -0.14033 -0.13820 RFO step: Lambda0=3.333021741D-08 Lambda=-4.90500480D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084131 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92609 0.00004 0.00000 0.00021 0.00021 1.92629 R2 2.46933 0.00001 0.00000 -0.00014 -0.00014 2.46918 R3 2.99625 0.00002 0.00000 0.00000 0.00000 2.99625 R4 2.49887 0.00001 0.00000 -0.00004 -0.00004 2.49883 R5 2.62821 -0.00002 0.00000 0.00015 0.00015 2.62837 R6 1.83464 -0.00000 0.00000 0.00001 0.00001 1.83465 R7 2.04818 0.00000 0.00000 0.00003 0.00003 2.04821 R8 2.04198 -0.00000 0.00000 0.00000 0.00000 2.04198 R9 2.30815 -0.00001 0.00000 0.00010 0.00010 2.30825 R10 2.24278 -0.00001 0.00000 0.00009 0.00009 2.24287 A1 1.83151 0.00005 0.00000 -0.00002 -0.00002 1.83149 A2 2.61941 -0.00002 0.00000 -0.00155 -0.00155 2.61786 A3 2.01893 -0.00001 0.00000 0.00007 0.00007 2.01899 A4 2.13745 0.00001 0.00000 -0.00008 -0.00008 2.13737 A5 2.12255 -0.00000 0.00000 0.00000 0.00000 2.12255 A6 1.90174 -0.00000 0.00000 0.00004 0.00004 1.90178 A7 2.01766 -0.00000 0.00000 -0.00017 -0.00017 2.01750 A8 2.04007 0.00000 0.00000 -0.00008 -0.00008 2.03999 A9 2.02132 -0.00000 0.00000 -0.00016 -0.00016 2.02116 A10 2.52069 0.00001 0.00000 -0.00042 -0.00042 2.52027 A11 1.89287 0.00009 0.00000 0.00024 0.00024 1.89311 D1 0.43410 0.00007 0.00000 0.00504 0.00504 0.43914 D2 -2.58274 0.00003 0.00000 -0.00095 -0.00095 -2.58370 D3 0.46118 0.00004 0.00000 -0.00107 -0.00107 0.46011 D4 -0.42100 -0.00002 0.00000 -0.00671 -0.00671 -0.42771 D5 0.12277 0.00001 0.00000 -0.00017 -0.00017 0.12260 D6 -2.92207 -0.00001 0.00000 -0.00004 -0.00004 -2.92211 D7 0.78598 -0.00000 0.00000 0.00047 0.00047 0.78644 D8 -3.02476 -0.00000 0.00000 -0.00017 -0.00017 -3.02492 D9 -2.45900 0.00001 0.00000 0.00034 0.00034 -2.45866 D10 0.01345 0.00001 0.00000 -0.00029 -0.00029 0.01316 D11 2.94250 0.00000 0.00000 0.00220 0.00220 2.94470 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-2.285851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.156170 -0.525536 0.017931 2 1 0 0.140162 -0.559398 1.036592 3 6 0 1.357835 -0.112447 -0.286462 4 8 0 1.451980 0.615914 -1.386081 5 1 0 0.558965 0.804599 -1.716956 6 6 0 2.451493 -0.317592 0.548014 7 6 0 1.825517 0.366660 2.275512 8 8 0 0.691200 -0.057130 2.435895 9 8 0 2.710287 0.972553 2.784193 10 1 0 2.539807 -1.312864 0.968008 11 1 0 3.379586 0.156556 0.262606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.019350 0.000000 3 C 1.306635 1.852826 0.000000 4 O 2.225597 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 3.689028 4.211383 8 O 2.520360 1.585549 2.803336 3.954653 4.243376 9 O 4.052159 3.465043 3.526368 4.370551 4.991667 10 H 2.684075 2.516091 2.100417 3.231917 3.951762 11 H 3.303865 3.406687 2.112182 2.577759 3.506355 6 7 8 9 10 6 C 0.000000 7 C 1.960688 0.000000 8 O 2.594334 1.221473 0.000000 9 O 2.594599 1.186878 2.293092 0.000000 10 H 1.083864 2.245123 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): 5.1322069 1.8709627 1.5165898 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 302.0832760544 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000055 0.000001 -0.000131 Ang= -0.02 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. SCF Done: E(RB3LYP) = -417.755884815 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0033 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 0.34802964D+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. 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 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= 1.11D+02 9.05D+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= 2.63D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.17D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.14D-03 9.21D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 6.58D-06 3.61D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.31D-08 1.37D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.85D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.32D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 58.45 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. 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 -0.000000554 -0.000000711 0.000000684 2 1 -0.000000165 0.000001118 -0.000000351 3 6 0.000000676 0.000000003 0.000001034 4 8 -0.000000365 -0.000000403 -0.000000422 5 1 -0.000000215 -0.000000493 -0.000000051 6 6 -0.000000206 -0.000000056 -0.000000076 7 6 -0.000000829 0.000001193 0.000001781 8 8 0.000001688 0.000000289 -0.000000397 9 8 0.000000294 -0.000000817 -0.000002587 10 1 -0.000000363 0.000000225 0.000000663 11 1 0.000000038 -0.000000345 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004628 RMS 0.000001642 Search for a saddle point. Step number 11 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 0 0 0 0 0 Eigenvalues --- -0.07384 0.00516 0.01334 0.01649 0.02333 Eigenvalues --- 0.02580 0.04993 0.05761 0.06881 0.09561 Eigenvalues --- 0.11933 0.12945 0.16616 0.20998 0.28170 Eigenvalues --- 0.35549 0.36145 0.36444 0.37467 0.44771 Eigenvalues --- 0.50891 0.52017 0.57282 0.67930 0.84327 Eigenvalues --- 1.05558 1.82373 Eigenvectors required to have negative eigenvalues: A10 R3 D7 D9 R9 1 -0.57917 -0.41802 0.33284 0.28890 0.19635 R5 A11 R1 A7 R2 1 0.18867 -0.18747 0.17257 -0.14047 -0.13818 RFO step: Lambda0=5.962771943D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 R2 2.46918 0.00000 0.00000 -0.00000 -0.00000 2.46918 R3 2.99625 -0.00000 0.00000 -0.00001 -0.00001 2.99624 R4 2.49883 0.00000 0.00000 -0.00000 -0.00000 2.49883 R5 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 R6 1.83465 -0.00000 0.00000 0.00000 0.00000 1.83465 R7 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R8 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R9 2.30825 -0.00000 0.00000 0.00000 0.00000 2.30825 R10 2.24287 -0.00000 0.00000 -0.00000 -0.00000 2.24287 A1 1.83149 -0.00000 0.00000 -0.00000 -0.00000 1.83148 A2 2.61786 -0.00000 0.00000 0.00001 0.00001 2.61787 A3 2.01899 0.00000 0.00000 0.00000 0.00000 2.01899 A4 2.13737 -0.00000 0.00000 -0.00000 -0.00000 2.13737 A5 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A6 1.90178 0.00000 0.00000 -0.00000 -0.00000 1.90178 A7 2.01750 0.00000 0.00000 -0.00000 -0.00000 2.01750 A8 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 A9 2.02116 0.00000 0.00000 -0.00000 -0.00000 2.02116 A10 2.52027 0.00000 0.00000 0.00000 0.00000 2.52027 A11 1.89311 -0.00000 0.00000 -0.00001 -0.00001 1.89311 D1 0.43914 -0.00000 0.00000 -0.00004 -0.00004 0.43910 D2 -2.58370 -0.00000 0.00000 0.00001 0.00001 -2.58369 D3 0.46011 -0.00000 0.00000 0.00001 0.00001 0.46011 D4 -0.42771 -0.00000 0.00000 0.00005 0.00005 -0.42766 D5 0.12260 -0.00000 0.00000 -0.00000 -0.00000 0.12260 D6 -2.92211 0.00000 0.00000 -0.00000 -0.00000 -2.92211 D7 0.78644 -0.00000 0.00000 0.00000 0.00000 0.78645 D8 -3.02492 0.00000 0.00000 0.00000 0.00000 -3.02492 D9 -2.45866 -0.00000 0.00000 0.00000 0.00000 -2.45865 D10 0.01316 -0.00000 0.00000 0.00000 0.00000 0.01316 D11 2.94470 0.00000 0.00000 -0.00001 -0.00001 2.94469 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.558958D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0193 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3066 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5855 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3223 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3909 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9709 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0806 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2215 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.9364 -DE/DX = 0.0 ! ! A2 A(1,2,8) 149.9923 -DE/DX = 0.0 ! ! A3 A(1,3,4) 115.6798 -DE/DX = 0.0 ! ! A4 A(1,3,6) 122.4624 -DE/DX = 0.0 ! ! A5 A(4,3,6) 121.6131 -DE/DX = 0.0 ! ! A6 A(3,4,5) 108.9639 -DE/DX = 0.0 ! ! A7 A(3,6,10) 115.594 -DE/DX = 0.0 ! ! A8 A(3,6,11) 116.883 -DE/DX = 0.0 ! ! A9 A(10,6,11) 115.8041 -DE/DX = 0.0 ! ! A10 A(8,7,9) 144.4008 -DE/DX = 0.0 ! ! A11 A(2,8,7) 108.4675 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 25.1608 -DE/DX = 0.0 ! ! D2 D(2,1,3,4) -148.0349 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 26.3621 -DE/DX = 0.0 ! ! D4 D(1,2,8,7) -24.506 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 7.0245 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) -167.4244 -DE/DX = 0.0 ! ! D7 D(1,3,6,10) 45.06 -DE/DX = 0.0 ! ! D8 D(1,3,6,11) -173.3153 -DE/DX = 0.0 ! ! D9 D(4,3,6,10) -140.8706 -DE/DX = 0.0 ! ! D10 D(4,3,6,11) 0.7541 -DE/DX = 0.0 ! ! D11 D(9,7,8,2) 168.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.156170 -0.525536 0.017931 2 1 0 0.140162 -0.559398 1.036592 3 6 0 1.357835 -0.112447 -0.286462 4 8 0 1.451980 0.615914 -1.386081 5 1 0 0.558965 0.804599 -1.716956 6 6 0 2.451493 -0.317592 0.548014 7 6 0 1.825517 0.366660 2.275512 8 8 0 0.691200 -0.057130 2.435895 9 8 0 2.710287 0.972553 2.784193 10 1 0 2.539807 -1.312864 0.968008 11 1 0 3.379586 0.156556 0.262606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.019350 0.000000 3 C 1.306635 1.852826 0.000000 4 O 2.225597 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 3.689028 4.211383 8 O 2.520360 1.585549 2.803336 3.954653 4.243376 9 O 4.052159 3.465043 3.526368 4.370551 4.991667 10 H 2.684075 2.516091 2.100417 3.231917 3.951762 11 H 3.303865 3.406687 2.112182 2.577759 3.506355 6 7 8 9 10 6 C 0.000000 7 C 1.960688 0.000000 8 O 2.594334 1.221473 0.000000 9 O 2.594599 1.186878 2.293092 0.000000 10 H 1.083864 2.245123 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): 5.1322069 1.8709627 1.5165898 ********************************************************************** 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 -- -19.22674 -19.20379 -19.14863 -19.13966 -10.36004 Alpha occ. eigenvalues -- -10.32983 -10.20072 -1.17923 -1.11236 -1.09461 Alpha occ. eigenvalues -- -1.04576 -0.80441 -0.67795 -0.63357 -0.55298 Alpha occ. eigenvalues -- -0.53767 -0.52239 -0.49278 -0.47684 -0.46377 Alpha occ. eigenvalues -- -0.45609 -0.43607 -0.42083 -0.38919 -0.32644 Alpha occ. eigenvalues -- -0.32324 -0.26988 Alpha virt. eigenvalues -- -0.06748 -0.02565 0.00898 0.03012 0.03464 Alpha virt. eigenvalues -- 0.04024 0.04827 0.05899 0.06903 0.07492 Alpha virt. eigenvalues -- 0.07789 0.09845 0.10788 0.11887 0.13375 Alpha virt. eigenvalues -- 0.13707 0.14832 0.17264 0.18298 0.19630 Alpha virt. eigenvalues -- 0.20326 0.20723 0.21291 0.23178 0.23914 Alpha virt. eigenvalues -- 0.25784 0.26311 0.27114 0.27630 0.28498 Alpha virt. eigenvalues -- 0.29034 0.29893 0.30400 0.31593 0.34125 Alpha virt. eigenvalues -- 0.34387 0.35588 0.37163 0.41857 0.43849 Alpha virt. eigenvalues -- 0.46799 0.47714 0.49229 0.51825 0.54956 Alpha virt. eigenvalues -- 0.56296 0.60535 0.61469 0.62274 0.64345 Alpha virt. eigenvalues -- 0.67406 0.70140 0.71494 0.71984 0.73800 Alpha virt. eigenvalues -- 0.75014 0.77881 0.81010 0.84262 0.89692 Alpha virt. eigenvalues -- 0.91340 0.95685 0.98629 0.99997 1.01924 Alpha virt. eigenvalues -- 1.02135 1.03182 1.04847 1.05687 1.07582 Alpha virt. eigenvalues -- 1.09032 1.12213 1.14182 1.15088 1.18053 Alpha virt. eigenvalues -- 1.19692 1.22128 1.25631 1.29315 1.32018 Alpha virt. eigenvalues -- 1.33989 1.34860 1.37014 1.39488 1.47248 Alpha virt. eigenvalues -- 1.48916 1.51979 1.52334 1.53439 1.61107 Alpha virt. eigenvalues -- 1.64038 1.66810 1.69210 1.69815 1.76378 Alpha virt. eigenvalues -- 1.77688 1.81538 1.85153 1.90163 1.94129 Alpha virt. eigenvalues -- 2.00225 2.04888 2.08866 2.14510 2.19214 Alpha virt. eigenvalues -- 2.20471 2.23056 2.30185 2.33764 2.34574 Alpha virt. eigenvalues -- 2.39046 2.42062 2.45903 2.51632 2.56614 Alpha virt. eigenvalues -- 2.57602 2.61187 2.66684 2.69373 2.76266 Alpha virt. eigenvalues -- 2.78240 2.83400 2.84153 2.91820 2.92931 Alpha virt. eigenvalues -- 3.02738 3.16787 3.20057 3.22028 3.30295 Alpha virt. eigenvalues -- 3.33568 3.34560 3.39409 3.40484 3.46012 Alpha virt. eigenvalues -- 3.48425 3.52756 3.56983 3.59417 3.63362 Alpha virt. eigenvalues -- 3.64702 3.71823 3.76217 3.81627 3.99730 Alpha virt. eigenvalues -- 4.23326 4.52302 4.94557 4.97030 5.03299 Alpha virt. eigenvalues -- 5.05006 5.13445 5.14986 5.38000 5.45137 Alpha virt. eigenvalues -- 5.73567 5.80761 6.02719 6.13715 6.72225 Alpha virt. eigenvalues -- 6.74709 6.79080 6.80856 6.82209 6.88869 Alpha virt. eigenvalues -- 6.93606 6.95161 6.97224 6.99712 7.01572 Alpha virt. eigenvalues -- 7.09150 7.11759 7.14879 7.17885 7.21966 Alpha virt. eigenvalues -- 7.23972 7.27389 7.31255 7.36773 23.88815 Alpha virt. eigenvalues -- 24.02948 24.15819 49.86751 49.92171 49.95146 Alpha virt. eigenvalues -- 50.02065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.037626 0.258724 0.332629 -0.065720 0.008661 -0.057161 2 H 0.258724 0.289436 -0.044584 0.005614 0.000902 0.027840 3 C 0.332629 -0.044584 5.053879 0.348241 -0.010579 -0.079448 4 O -0.065720 0.005614 0.348241 7.900315 0.266392 -0.087850 5 H 0.008661 0.000902 -0.010579 0.266392 0.418056 0.006072 6 C -0.057161 0.027840 -0.079448 -0.087850 0.006072 5.666617 7 C -0.016954 -0.008536 -0.047693 -0.006905 -0.001421 0.225198 8 O -0.061429 0.106446 0.023834 -0.004769 0.000547 -0.099336 9 O 0.005322 -0.003250 -0.001012 0.000692 0.000177 -0.059441 10 H -0.007936 -0.000511 -0.033644 0.004031 -0.000381 0.410431 11 H 0.006089 -0.000119 -0.055057 -0.005078 0.000639 0.425381 7 8 9 10 11 1 O -0.016954 -0.061429 0.005322 -0.007936 0.006089 2 H -0.008536 0.106446 -0.003250 -0.000511 -0.000119 3 C -0.047693 0.023834 -0.001012 -0.033644 -0.055057 4 O -0.006905 -0.004769 0.000692 0.004031 -0.005078 5 H -0.001421 0.000547 0.000177 -0.000381 0.000639 6 C 0.225198 -0.099336 -0.059441 0.410431 0.425381 7 C 4.642871 0.374800 0.409202 -0.024232 -0.006122 8 O 0.374800 8.198717 -0.084754 -0.004426 0.005036 9 O 0.409202 -0.084754 8.081241 0.001042 -0.007438 10 H -0.024232 -0.004426 0.001042 0.512242 -0.030265 11 H -0.006122 0.005036 -0.007438 -0.030265 0.523221 Mulliken charges: 1 1 O -0.439851 2 H 0.368038 3 C 0.513435 4 O -0.354963 5 H 0.310935 6 C -0.378302 7 C 0.459792 8 O -0.454665 9 O -0.341781 10 H 0.173649 11 H 0.143713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.071813 3 C 0.513435 4 O -0.044028 6 C -0.060940 7 C 0.459792 8 O -0.454665 9 O -0.341781 APT charges: 1 1 O -0.713009 2 H 0.422612 3 C 1.251613 4 O -0.724864 5 H 0.342874 6 C -0.648208 7 C 1.695931 8 O -0.900527 9 O -0.918755 10 H 0.130948 11 H 0.061384 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.290397 3 C 1.251613 4 O -0.381990 6 C -0.455876 7 C 1.695931 8 O -0.900527 9 O -0.918755 Electronic spatial extent (au): = 750.2737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2978 Y= 0.0416 Z= 0.5021 Tot= 4.3273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3654 YY= -43.6685 ZZ= -37.4053 XY= 0.1469 XZ= 4.9902 YZ= -0.9830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8857 YY= -2.1888 ZZ= 4.0745 XY= 0.1469 XZ= 4.9902 YZ= -0.9830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.0135 YYY= 1.6268 ZZZ= -3.2227 XYY= -2.6380 XXY= 7.5918 XXZ= -7.5372 XZZ= -4.3241 YZZ= 1.5019 YYZ= 1.3236 XYZ= 0.1527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.9657 YYYY= -213.7114 ZZZZ= -79.4426 XXXY= 5.2381 XXXZ= 40.9412 YYYX= -2.7436 YYYZ= 1.1427 ZZZX= 10.8887 ZZZY= 2.8803 XXYY= -160.7339 XXZZ= -100.2574 YYZZ= -53.1713 XXYZ= -3.2291 YYXZ= 1.8098 ZZXY= -0.8707 N-N= 3.020832760544D+02 E-N=-1.586090961284D+03 KE= 4.163627825143D+02 Exact polarizability: 80.166 -1.853 54.761 -0.629 -1.577 40.432 Approx polarizability: 127.510 -8.811 90.570 -2.650 -0.511 58.873 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -388.7486 -5.5897 -4.6184 -1.9404 -0.0008 -0.0007 Low frequencies --- -0.0006 94.5445 136.9003 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 145.7789927 16.0167177 19.2106365 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 -- -388.7486 94.5444 136.9003 Red. masses -- 5.8549 7.8147 9.6417 Frc consts -- 0.5213 0.0412 0.1065 IR Inten -- 463.3447 0.8861 0.7043 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.02 0.04 -0.01 -0.01 0.19 -0.04 0.03 0.35 2 1 -0.46 0.22 0.20 0.02 -0.07 0.01 -0.03 0.06 0.19 3 6 -0.02 -0.08 0.06 -0.07 -0.02 -0.01 0.07 0.03 0.10 4 8 -0.02 -0.01 -0.07 -0.20 0.13 0.03 0.35 0.04 -0.31 5 1 0.15 0.03 -0.19 -0.24 0.24 0.21 0.41 0.08 -0.32 6 6 -0.30 -0.10 0.21 -0.02 -0.15 -0.25 0.04 0.06 0.18 7 6 0.36 0.20 -0.19 0.10 0.00 -0.05 -0.16 -0.04 -0.03 8 8 0.14 0.03 -0.02 -0.07 -0.03 -0.29 -0.15 -0.04 -0.33 9 8 0.02 -0.08 -0.02 0.28 0.07 0.33 -0.15 -0.08 0.08 10 1 0.25 0.17 -0.10 0.06 -0.33 -0.21 -0.03 0.06 0.21 11 1 -0.23 -0.09 0.25 -0.04 -0.13 -0.43 0.15 0.07 0.12 4 5 6 A A A Frequencies -- 285.9478 363.8987 457.5211 Red. masses -- 5.4868 8.8355 2.5774 Frc consts -- 0.2643 0.6894 0.3179 IR Inten -- 59.7814 25.0792 61.8780 Atom AN X Y Z X Y Z X Y Z 1 8 0.29 -0.06 -0.09 -0.26 0.15 0.00 -0.02 0.12 -0.08 2 1 0.43 -0.26 -0.16 -0.25 0.14 0.08 -0.06 0.15 -0.03 3 6 0.01 -0.04 0.06 -0.06 0.16 0.01 0.06 0.11 0.07 4 8 -0.04 0.11 -0.04 0.08 0.02 -0.02 0.14 -0.04 0.11 5 1 0.22 0.21 -0.18 -0.09 -0.06 0.05 0.24 -0.21 -0.22 6 6 -0.17 -0.18 0.25 0.00 0.18 0.05 -0.07 -0.14 -0.08 7 6 -0.03 0.00 -0.01 0.08 -0.26 -0.01 -0.01 0.02 -0.05 8 8 -0.22 -0.02 -0.02 -0.20 -0.30 0.10 -0.08 -0.01 0.03 9 8 0.10 0.16 -0.09 0.40 0.05 -0.16 -0.03 -0.01 0.04 10 1 -0.12 -0.10 0.20 -0.04 0.31 0.02 0.28 -0.53 -0.05 11 1 -0.25 -0.19 0.33 -0.30 0.14 0.37 -0.31 -0.11 -0.49 7 8 9 A A A Frequencies -- 550.3696 566.1980 598.6006 Red. masses -- 3.1389 1.3820 2.5479 Frc consts -- 0.5602 0.2610 0.5379 IR Inten -- 56.1411 21.0790 213.2607 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 -0.08 -0.13 0.06 0.04 0.02 -0.09 -0.01 -0.06 2 1 -0.28 0.18 0.03 0.08 -0.01 -0.01 -0.09 0.05 -0.07 3 6 0.15 -0.09 0.03 0.03 0.03 -0.05 -0.03 0.01 0.07 4 8 0.02 0.19 -0.00 0.06 -0.06 -0.03 0.05 0.03 -0.03 5 1 -0.03 0.54 0.50 -0.62 -0.04 0.73 -0.28 0.13 0.44 6 6 0.15 -0.07 0.03 -0.07 -0.01 -0.01 -0.02 -0.08 0.06 7 6 0.02 0.03 -0.04 0.00 0.02 -0.05 0.02 -0.02 0.23 8 8 -0.12 -0.02 0.04 -0.03 0.01 0.02 0.11 0.01 -0.11 9 8 -0.05 -0.05 0.04 -0.02 -0.01 0.02 0.01 0.05 -0.09 10 1 0.35 0.05 -0.09 0.03 0.11 -0.09 -0.34 -0.49 0.34 11 1 0.18 -0.07 0.11 -0.15 -0.02 0.11 -0.11 -0.06 -0.29 10 11 12 A A A Frequencies -- 673.5650 732.9524 861.1051 Red. masses -- 7.8550 5.0170 1.5784 Frc consts -- 2.0997 1.5880 0.6896 IR Inten -- 63.2951 119.7637 13.1314 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.05 -0.09 0.09 0.01 -0.05 0.00 0.01 0.00 2 1 0.07 -0.15 -0.22 0.26 -0.31 -0.28 -0.01 0.02 -0.10 3 6 -0.25 -0.02 0.36 -0.24 0.01 0.29 -0.03 -0.01 0.07 4 8 0.06 0.02 -0.12 -0.02 -0.05 -0.12 0.02 0.00 -0.01 5 1 -0.10 0.20 0.28 -0.12 0.03 0.11 0.09 0.02 -0.05 6 6 0.02 -0.00 0.04 0.09 0.14 -0.08 -0.01 -0.07 -0.11 7 6 -0.31 -0.11 -0.36 0.26 0.09 0.08 -0.01 -0.00 0.14 8 8 0.26 0.02 0.08 -0.18 0.02 0.02 0.03 -0.01 -0.04 9 8 0.09 0.11 0.11 -0.03 -0.14 -0.04 -0.03 0.04 -0.02 10 1 0.44 -0.13 -0.05 0.26 -0.13 -0.02 0.45 0.37 -0.44 11 1 -0.06 -0.00 -0.03 0.34 0.18 -0.41 -0.31 -0.14 0.53 13 14 15 A A A Frequencies -- 912.1831 931.0098 1001.6086 Red. masses -- 1.1929 1.4728 3.3168 Frc consts -- 0.5848 0.7521 1.9605 IR Inten -- 194.6148 32.8298 11.3907 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.05 -0.04 0.03 0.07 -0.02 -0.02 0.19 0.00 2 1 -0.08 0.04 0.89 -0.07 0.15 0.51 0.03 0.12 -0.08 3 6 -0.04 0.01 0.04 0.02 0.00 -0.02 0.01 0.02 0.02 4 8 0.02 0.01 0.01 -0.07 -0.05 -0.04 -0.14 -0.09 -0.10 5 1 -0.03 -0.05 -0.01 -0.13 -0.06 -0.01 -0.15 -0.12 -0.13 6 6 0.02 0.04 -0.05 -0.00 -0.02 0.08 0.26 -0.15 0.06 7 6 0.01 0.01 -0.01 -0.04 -0.01 0.05 0.01 0.01 -0.05 8 8 -0.01 0.01 -0.02 0.01 -0.06 -0.02 -0.01 0.06 0.01 9 8 -0.00 -0.01 0.00 -0.01 0.05 -0.01 0.00 -0.04 0.01 10 1 -0.19 -0.06 0.07 0.59 -0.01 -0.13 -0.21 -0.29 0.31 11 1 -0.35 0.01 0.15 0.48 0.03 -0.26 -0.33 -0.24 0.60 16 17 18 A A A Frequencies -- 1055.0273 1185.4156 1258.9343 Red. masses -- 1.4263 2.6291 2.0507 Frc consts -- 0.9354 2.1767 1.9150 IR Inten -- 31.2508 216.7936 56.5338 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.07 -0.03 -0.05 -0.09 0.00 -0.01 0.07 -0.00 2 1 -0.01 0.03 0.15 0.12 -0.22 0.06 0.10 -0.07 0.20 3 6 -0.06 -0.02 0.04 -0.06 0.11 -0.07 0.00 -0.04 -0.02 4 8 0.06 0.03 0.03 0.04 0.10 0.02 -0.01 -0.09 0.01 5 1 -0.03 -0.08 -0.01 -0.44 -0.56 -0.28 0.56 0.66 0.31 6 6 -0.03 -0.12 -0.05 0.00 -0.07 0.07 -0.06 -0.00 -0.00 7 6 -0.00 0.00 -0.02 -0.03 -0.06 0.03 -0.06 -0.07 0.03 8 8 -0.00 -0.00 0.00 -0.02 0.19 -0.00 -0.02 0.16 -0.01 9 8 0.01 -0.00 0.00 0.09 -0.12 -0.03 0.09 -0.10 -0.03 10 1 -0.53 0.34 -0.05 0.42 -0.03 -0.09 0.05 0.07 -0.07 11 1 0.71 -0.12 0.17 0.16 -0.08 0.12 0.00 0.01 -0.06 19 20 21 A A A Frequencies -- 1372.6404 1464.1504 1492.1924 Red. masses -- 1.7616 1.1696 3.4961 Frc consts -- 1.9556 1.4772 4.5865 IR Inten -- 117.4580 40.0189 321.4757 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.07 0.00 -0.03 0.02 -0.01 -0.07 -0.13 -0.01 2 1 -0.31 0.72 -0.15 0.18 -0.41 0.11 0.25 -0.49 0.13 3 6 0.12 0.07 0.13 0.02 0.01 0.01 0.12 0.38 0.05 4 8 -0.06 -0.03 -0.05 -0.01 0.00 -0.01 -0.07 -0.09 -0.04 5 1 -0.14 -0.13 -0.08 -0.03 -0.03 -0.03 0.25 0.33 0.13 6 6 -0.03 -0.01 -0.02 0.06 -0.06 0.06 -0.03 -0.06 -0.03 7 6 -0.05 -0.02 0.02 0.01 -0.00 -0.00 0.06 0.00 -0.03 8 8 -0.02 0.05 0.00 0.01 -0.00 -0.00 0.02 -0.04 -0.00 9 8 0.05 -0.04 -0.02 -0.02 0.01 0.01 -0.05 0.04 0.02 10 1 -0.24 0.35 -0.10 -0.13 0.59 -0.14 -0.08 -0.10 0.02 11 1 -0.06 0.02 -0.25 -0.33 -0.00 -0.53 0.38 -0.08 0.33 22 23 24 A A A Frequencies -- 1654.0919 2004.6004 2868.9638 Red. masses -- 2.9935 10.2775 1.0819 Frc consts -- 4.8256 24.3329 5.2468 IR Inten -- 429.2391 546.1132 423.1072 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.08 -0.03 0.00 -0.01 0.00 -0.06 -0.02 -0.00 2 1 0.24 -0.65 0.10 -0.04 -0.46 -0.04 0.88 0.47 0.07 3 6 0.27 -0.15 0.16 0.01 0.05 -0.01 0.00 -0.02 0.00 4 8 -0.05 0.03 -0.04 -0.00 -0.01 -0.00 0.00 0.00 0.00 5 1 -0.29 -0.33 -0.18 0.02 0.04 0.02 -0.01 -0.01 -0.01 6 6 -0.12 0.09 -0.09 0.01 -0.02 0.00 -0.01 0.00 0.00 7 6 -0.03 -0.04 0.02 -0.38 0.67 0.10 0.00 0.03 -0.00 8 8 0.00 0.04 -0.00 0.04 -0.22 0.00 0.00 -0.02 -0.00 9 8 0.02 -0.01 -0.01 0.24 -0.26 -0.07 0.00 -0.01 0.00 10 1 -0.06 -0.22 0.00 0.01 0.03 -0.01 0.01 0.00 -0.01 11 1 0.10 0.09 0.19 -0.07 -0.02 0.04 -0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 3142.9302 3237.3560 3743.2339 Red. masses -- 1.0581 1.1138 1.0645 Frc consts -- 6.1578 6.8779 8.7879 IR Inten -- 5.9903 0.9202 132.3077 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 5 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.56 0.64 -0.52 6 6 -0.03 0.02 -0.06 -0.01 -0.09 -0.05 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.26 0.30 0.74 0.16 0.18 0.47 0.00 0.00 -0.00 11 1 0.01 -0.54 -0.07 -0.02 0.84 0.08 -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 -- 351.650129 964.605677 1189.999540 X 0.999928 0.000553 0.012018 Y -0.000252 0.999687 -0.025012 Z -0.012028 0.025007 0.999615 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24631 0.08979 0.07278 Rotational constants (GHZ): 5.13221 1.87096 1.51659 1 imaginary frequencies ignored. Zero-point vibrational energy 195266.1 (Joules/Mol) 46.66972 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.03 196.97 411.42 523.57 658.27 (Kelvin) 791.86 814.63 861.25 969.11 1054.56 1238.94 1312.43 1339.52 1441.09 1517.95 1705.55 1811.33 1974.92 2106.59 2146.93 2379.87 2884.17 4127.80 4521.98 4657.83 5385.68 Zero-point correction= 0.074373 (Hartree/Particle) Thermal correction to Energy= 0.080694 Thermal correction to Enthalpy= 0.081638 Thermal correction to Gibbs Free Energy= 0.043653 Sum of electronic and zero-point Energies= -417.681512 Sum of electronic and thermal Energies= -417.675191 Sum of electronic and thermal Enthalpies= -417.674247 Sum of electronic and thermal Free Energies= -417.712232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.636 22.260 79.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.492 Vibrational 48.859 16.298 12.620 Vibration 1 0.603 1.953 3.564 Vibration 2 0.614 1.916 2.847 Vibration 3 0.684 1.700 1.498 Vibration 4 0.737 1.547 1.105 Vibration 5 0.816 1.344 0.773 Vibration 6 0.906 1.139 0.543 Vibration 7 0.922 1.104 0.512 Vibration 8 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.833982D-20 -20.078843 -46.233245 Total V=0 0.134989D+15 14.130298 32.536213 Vib (Bot) 0.879498D-33 -33.055765 -76.113712 Vib (Bot) 1 0.217293D+01 0.337045 0.776075 Vib (Bot) 2 0.148651D+01 0.172168 0.396431 Vib (Bot) 3 0.670238D+00 -0.173771 -0.400122 Vib (Bot) 4 0.502373D+00 -0.298974 -0.688412 Vib (Bot) 5 0.372521D+00 -0.428850 -0.987463 Vib (Bot) 6 0.285039D+00 -0.545096 -1.255131 Vib (Bot) 7 0.272842D+00 -0.564089 -1.298862 Vib (Bot) 8 0.249807D+00 -0.602396 -1.387069 Vib (V=0) 0.142356D+02 1.153376 2.655746 Vib (V=0) 1 0.272971D+01 0.436117 1.004196 Vib (V=0) 2 0.206835D+01 0.315623 0.726750 Vib (V=0) 3 0.133619D+01 0.125869 0.289825 Vib (V=0) 4 0.120879D+01 0.082350 0.189617 Vib (V=0) 5 0.112352D+01 0.050579 0.116463 Vib (V=0) 6 0.107554D+01 0.031627 0.072823 Vib (V=0) 7 0.106960D+01 0.029221 0.067284 Vib (V=0) 8 0.105893D+01 0.024867 0.057259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.227431D+06 5.356849 12.334601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000554 -0.000000711 0.000000684 2 1 -0.000000165 0.000001118 -0.000000351 3 6 0.000000676 0.000000003 0.000001034 4 8 -0.000000365 -0.000000403 -0.000000422 5 1 -0.000000215 -0.000000493 -0.000000051 6 6 -0.000000206 -0.000000056 -0.000000076 7 6 -0.000000829 0.000001193 0.000001781 8 8 0.000001688 0.000000289 -0.000000397 9 8 0.000000294 -0.000000817 -0.000002587 10 1 -0.000000363 0.000000225 0.000000663 11 1 0.000000038 -0.000000345 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000810 B after Tr= 0.031209 0.511602 0.081393 Rot= 0.992109 -0.011331 0.001049 0.124865 Ang= -14.41 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=1.01934996 B2=1.30663479 B3=1.32232266 B4=0.9708534 B5=1.39087103 B6=1.96068786 B7=1.22147296 B8=1.18687815 B9=1.08386425 B10=1.08056908 A1=104.93640826 A2=115.67980792 A3=108.96393224 A4=122.46237285 A5=103.06738323 A6=106.92321068 A7=108.5281715 A8=115.59404163 A9=116.88301759 D1=-148.03494127 D2=7.02449285 D3=174.39704141 D4=-51.65557385 D5=44.37909802 D6=-138.91490176 D7=45.05996875 D8=-173.31529202 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170247D+01 0.432726D+01 0.144342D+02 x -0.381952D+00 -0.970826D+00 -0.323833D+01 y -0.366287D+00 -0.931009D+00 -0.310551D+01 z -0.161814D+01 -0.411289D+01 -0.137191D+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 0.584530D+02 0.866184D+01 0.963759D+01 aniso 0.351250D+02 0.520499D+01 0.579133D+01 xx 0.563693D+02 0.835308D+01 0.929405D+01 yx 0.485134D+01 0.718895D+00 0.799878D+00 yy 0.418110D+02 0.619575D+01 0.689370D+01 zx 0.739319D+01 0.109556D+01 0.121897D+01 zy 0.413373D+01 0.612555D+00 0.681560D+00 zz 0.771786D+02 0.114367D+02 0.127250D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.30447832 0.98414290 0.11525371 1 -0.15528317 1.46002759 -1.69382201 6 2.62642718 0.15448446 -0.01543524 8 3.23187960 -1.63192762 1.62355805 1 1.71932850 -2.15631713 2.51973582 6 4.29561664 0.92337310 -1.89450976 6 2.37882620 0.33409433 -5.01009933 8 0.24241571 1.12809424 -4.64495626 8 3.76365508 -0.53551098 -6.54519617 1 4.32668144 2.93441821 -2.28165669 1 6.10302572 -0.02400862 -1.96813755 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170247D+01 0.432726D+01 0.144342D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170247D+01 0.432726D+01 0.144342D+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 0.584530D+02 0.866184D+01 0.963759D+01 aniso 0.351250D+02 0.520499D+01 0.579133D+01 xx 0.539881D+02 0.800021D+01 0.890143D+01 yx -0.358120D+01 -0.530679D+00 -0.590460D+00 yy 0.415648D+02 0.615927D+01 0.685311D+01 zx -0.280683D+01 -0.415929D+00 -0.462783D+00 zy -0.316287D+01 -0.468690D+00 -0.521487D+00 zz 0.798060D+02 0.118260D+02 0.131582D+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) Geom=Conn ectivity freq\\C3H4O4 malonic acid 2 TS search\\0,1\O,0.1561701341,-0. 5255357149,0.0179305823\H,0.1401616092,-0.5593980018,1.0365921587\C,1. 3578347789,-0.1124474317,-0.2864616448\O,1.4519800842,0.6159138692,-1. 3860814376\H,0.5589648635,0.8045993212,-1.7169559586\C,2.4514933249,-0 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5169,0.00994063,0.00894198,0.00235433,0.00395481,-0.00222152,-0.004281 38,-0.00255009,-0.00078169,0.00133695,0.00955510,0.00221642,-0.0032177 2,-0.06519199,-0.04546203,0.05947976\\0.00000055,0.00000071,-0.0000006 8,0.00000016,-0.00000112,0.00000035,-0.00000068,0.,-0.00000103,0.00000 036,0.00000040,0.00000042,0.00000022,0.00000049,0.00000005,0.00000021, 0.00000006,0.00000008,0.00000083,-0.00000119,-0.00000178,-0.00000169,- 0.00000029,0.00000040,-0.00000029,0.00000082,0.00000259,0.00000036,-0. 00000022,-0.00000066,-0.00000004,0.00000035,0.00000028\\\@ The archive entry for this job was punched. In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 2 hours 1 minutes 24.3 seconds. Elapsed time: 0 days 2 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 00:16:42 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-1704971/199093/Gau-1590422.chk" ------------------------------- C3H4O4 malonic acid 2 TS search ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.1561701341,-0.5255357149,0.0179305823 H,0,0.1401616092,-0.5593980018,1.0365921587 C,0,1.3578347789,-0.1124474317,-0.2864616448 O,0,1.4519800842,0.6159138692,-1.3860814376 H,0,0.5589648635,0.8045993212,-1.7169559586 C,0,2.4514933249,-0.3175918243,0.548013624 C,0,1.8255174303,0.3666597353,2.2755120702 O,0,0.6912000441,-0.0571296322,2.43589544 O,0,2.710287048,0.9725528588,2.7841927146 H,0,2.5398068674,-1.3128641137,0.9680082588 H,0,3.3795856794,0.1565562569,0.2626056375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0193 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) 108.9639 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) -148.0349 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 26.3621 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,7) -24.506 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 7.0245 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) -167.4244 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,10) 45.06 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,11) -173.3153 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) 168.7186 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 0.156170 -0.525536 0.017931 2 1 0 0.140162 -0.559398 1.036592 3 6 0 1.357835 -0.112447 -0.286462 4 8 0 1.451980 0.615914 -1.386081 5 1 0 0.558965 0.804599 -1.716956 6 6 0 2.451493 -0.317592 0.548014 7 6 0 1.825517 0.366660 2.275512 8 8 0 0.691200 -0.057130 2.435895 9 8 0 2.710287 0.972553 2.784193 10 1 0 2.539807 -1.312864 0.968008 11 1 0 3.379586 0.156556 0.262606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.019350 0.000000 3 C 1.306635 1.852826 0.000000 4 O 2.225597 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 3.689028 4.211383 8 O 2.520360 1.585549 2.803336 3.954653 4.243376 9 O 4.052159 3.465043 3.526368 4.370551 4.991667 10 H 2.684075 2.516091 2.100417 3.231917 3.951762 11 H 3.303865 3.406687 2.112182 2.577759 3.506355 6 7 8 9 10 6 C 0.000000 7 C 1.960688 0.000000 8 O 2.594334 1.221473 0.000000 9 O 2.594599 1.186878 2.293092 0.000000 10 H 1.083864 2.245123 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): 5.1322069 1.8709627 1.5165898 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 302.0832760544 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199093/Gau-1590422.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. SCF Done: E(RB3LYP) = -417.755884815 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0033 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 0.34803037D+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. 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 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= 1.11D+02 9.05D+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= 2.63D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 4.18D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 2.14D-03 9.21D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 6.58D-06 3.61D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 1.31D-08 1.37D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 1.85D-11 5.42D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 2.32D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 58.45 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 -- -19.22673 -19.20379 -19.14863 -19.13966 -10.36004 Alpha occ. eigenvalues -- -10.32983 -10.20072 -1.17923 -1.11236 -1.09461 Alpha occ. eigenvalues -- -1.04576 -0.80441 -0.67795 -0.63357 -0.55298 Alpha occ. eigenvalues -- -0.53767 -0.52239 -0.49278 -0.47684 -0.46377 Alpha occ. eigenvalues -- -0.45609 -0.43607 -0.42083 -0.38919 -0.32644 Alpha occ. eigenvalues -- -0.32324 -0.26988 Alpha virt. eigenvalues -- -0.06748 -0.02565 0.00898 0.03012 0.03464 Alpha virt. eigenvalues -- 0.04024 0.04827 0.05899 0.06903 0.07492 Alpha virt. eigenvalues -- 0.07789 0.09845 0.10788 0.11887 0.13375 Alpha virt. eigenvalues -- 0.13707 0.14832 0.17264 0.18298 0.19630 Alpha virt. eigenvalues -- 0.20326 0.20723 0.21291 0.23178 0.23914 Alpha virt. eigenvalues -- 0.25784 0.26311 0.27114 0.27630 0.28498 Alpha virt. eigenvalues -- 0.29034 0.29893 0.30400 0.31593 0.34125 Alpha virt. eigenvalues -- 0.34387 0.35588 0.37163 0.41857 0.43849 Alpha virt. eigenvalues -- 0.46799 0.47714 0.49229 0.51825 0.54956 Alpha virt. eigenvalues -- 0.56296 0.60535 0.61469 0.62274 0.64345 Alpha virt. eigenvalues -- 0.67406 0.70140 0.71494 0.71984 0.73800 Alpha virt. eigenvalues -- 0.75014 0.77881 0.81010 0.84262 0.89692 Alpha virt. eigenvalues -- 0.91340 0.95685 0.98629 0.99997 1.01924 Alpha virt. eigenvalues -- 1.02135 1.03182 1.04847 1.05687 1.07582 Alpha virt. eigenvalues -- 1.09032 1.12213 1.14182 1.15088 1.18053 Alpha virt. eigenvalues -- 1.19692 1.22128 1.25631 1.29315 1.32018 Alpha virt. eigenvalues -- 1.33989 1.34860 1.37014 1.39488 1.47248 Alpha virt. eigenvalues -- 1.48916 1.51979 1.52334 1.53439 1.61107 Alpha virt. eigenvalues -- 1.64038 1.66810 1.69210 1.69815 1.76378 Alpha virt. eigenvalues -- 1.77688 1.81538 1.85153 1.90163 1.94129 Alpha virt. eigenvalues -- 2.00225 2.04888 2.08866 2.14510 2.19214 Alpha virt. eigenvalues -- 2.20471 2.23056 2.30185 2.33764 2.34574 Alpha virt. eigenvalues -- 2.39046 2.42062 2.45903 2.51632 2.56614 Alpha virt. eigenvalues -- 2.57602 2.61187 2.66684 2.69373 2.76266 Alpha virt. eigenvalues -- 2.78240 2.83400 2.84153 2.91820 2.92931 Alpha virt. eigenvalues -- 3.02738 3.16787 3.20057 3.22028 3.30295 Alpha virt. eigenvalues -- 3.33568 3.34560 3.39409 3.40484 3.46012 Alpha virt. eigenvalues -- 3.48425 3.52756 3.56983 3.59417 3.63362 Alpha virt. eigenvalues -- 3.64702 3.71823 3.76217 3.81627 3.99730 Alpha virt. eigenvalues -- 4.23326 4.52302 4.94557 4.97030 5.03299 Alpha virt. eigenvalues -- 5.05006 5.13445 5.14986 5.38000 5.45137 Alpha virt. eigenvalues -- 5.73567 5.80761 6.02719 6.13715 6.72225 Alpha virt. eigenvalues -- 6.74709 6.79080 6.80856 6.82209 6.88869 Alpha virt. eigenvalues -- 6.93606 6.95161 6.97224 6.99712 7.01572 Alpha virt. eigenvalues -- 7.09150 7.11759 7.14879 7.17885 7.21966 Alpha virt. eigenvalues -- 7.23972 7.27389 7.31255 7.36773 23.88815 Alpha virt. eigenvalues -- 24.02948 24.15819 49.86751 49.92171 49.95146 Alpha virt. eigenvalues -- 50.02065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.037625 0.258724 0.332629 -0.065720 0.008661 -0.057161 2 H 0.258724 0.289436 -0.044584 0.005614 0.000902 0.027840 3 C 0.332629 -0.044584 5.053882 0.348241 -0.010579 -0.079449 4 O -0.065720 0.005614 0.348241 7.900314 0.266392 -0.087850 5 H 0.008661 0.000902 -0.010579 0.266392 0.418056 0.006072 6 C -0.057161 0.027840 -0.079449 -0.087850 0.006072 5.666617 7 C -0.016954 -0.008536 -0.047693 -0.006905 -0.001421 0.225198 8 O -0.061429 0.106446 0.023834 -0.004769 0.000547 -0.099336 9 O 0.005322 -0.003250 -0.001011 0.000692 0.000177 -0.059441 10 H -0.007936 -0.000511 -0.033644 0.004031 -0.000381 0.410431 11 H 0.006089 -0.000119 -0.055057 -0.005078 0.000639 0.425381 7 8 9 10 11 1 O -0.016954 -0.061429 0.005322 -0.007936 0.006089 2 H -0.008536 0.106446 -0.003250 -0.000511 -0.000119 3 C -0.047693 0.023834 -0.001011 -0.033644 -0.055057 4 O -0.006905 -0.004769 0.000692 0.004031 -0.005078 5 H -0.001421 0.000547 0.000177 -0.000381 0.000639 6 C 0.225198 -0.099336 -0.059441 0.410431 0.425381 7 C 4.642868 0.374800 0.409202 -0.024232 -0.006122 8 O 0.374800 8.198718 -0.084754 -0.004426 0.005036 9 O 0.409202 -0.084754 8.081240 0.001042 -0.007438 10 H -0.024232 -0.004426 0.001042 0.512243 -0.030265 11 H -0.006122 0.005036 -0.007438 -0.030265 0.523221 Mulliken charges: 1 1 O -0.439850 2 H 0.368038 3 C 0.513433 4 O -0.354962 5 H 0.310935 6 C -0.378302 7 C 0.459794 8 O -0.454666 9 O -0.341782 10 H 0.173649 11 H 0.143713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.071813 3 C 0.513433 4 O -0.044027 6 C -0.060940 7 C 0.459794 8 O -0.454666 9 O -0.341782 APT charges: 1 1 O -0.713008 2 H 0.422612 3 C 1.251611 4 O -0.724863 5 H 0.342874 6 C -0.648208 7 C 1.695933 8 O -0.900528 9 O -0.918755 10 H 0.130948 11 H 0.061384 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.290396 3 C 1.251611 4 O -0.381989 6 C -0.455875 7 C 1.695933 8 O -0.900528 9 O -0.918755 Electronic spatial extent (au): = 750.2737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2978 Y= 0.0416 Z= 0.5021 Tot= 4.3272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3654 YY= -43.6685 ZZ= -37.4053 XY= 0.1469 XZ= 4.9902 YZ= -0.9830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8857 YY= -2.1888 ZZ= 4.0745 XY= 0.1469 XZ= 4.9902 YZ= -0.9830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.0135 YYY= 1.6268 ZZZ= -3.2227 XYY= -2.6380 XXY= 7.5918 XXZ= -7.5372 XZZ= -4.3241 YZZ= 1.5019 YYZ= 1.3236 XYZ= 0.1527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.9657 YYYY= -213.7114 ZZZZ= -79.4426 XXXY= 5.2382 XXXZ= 40.9412 YYYX= -2.7436 YYYZ= 1.1427 ZZZX= 10.8887 ZZZY= 2.8803 XXYY= -160.7339 XXZZ= -100.2574 YYZZ= -53.1713 XXYZ= -3.2291 YYXZ= 1.8098 ZZXY= -0.8707 N-N= 3.020832760544D+02 E-N=-1.586090960936D+03 KE= 4.163627820023D+02 Exact polarizability: 80.166 -1.853 54.761 -0.629 -1.577 40.432 Approx polarizability: 127.510 -8.811 90.570 -2.650 -0.511 58.873 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 --- -388.7497 -5.5908 -4.6185 -1.9324 -0.0009 -0.0007 Low frequencies --- 0.0009 94.5437 136.9005 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 145.7789365 16.0167063 19.2106566 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 -- -388.7497 94.5436 136.9005 Red. masses -- 5.8549 7.8147 9.6417 Frc consts -- 0.5213 0.0412 0.1065 IR Inten -- 463.3475 0.8861 0.7043 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.02 0.04 -0.01 -0.01 0.19 -0.04 0.03 0.35 2 1 -0.46 0.22 0.20 0.02 -0.07 0.01 -0.03 0.06 0.19 3 6 -0.02 -0.08 0.06 -0.07 -0.02 -0.01 0.07 0.03 0.10 4 8 -0.02 -0.01 -0.07 -0.20 0.13 0.03 0.35 0.04 -0.31 5 1 0.15 0.03 -0.19 -0.24 0.24 0.21 0.41 0.08 -0.32 6 6 -0.30 -0.10 0.21 -0.02 -0.15 -0.25 0.04 0.06 0.18 7 6 0.36 0.20 -0.19 0.10 0.00 -0.05 -0.16 -0.04 -0.03 8 8 0.14 0.03 -0.02 -0.07 -0.03 -0.29 -0.15 -0.04 -0.33 9 8 0.02 -0.08 -0.02 0.28 0.07 0.33 -0.15 -0.08 0.08 10 1 0.25 0.17 -0.10 0.06 -0.33 -0.21 -0.03 0.06 0.21 11 1 -0.23 -0.09 0.25 -0.04 -0.13 -0.43 0.15 0.07 0.12 4 5 6 A A A Frequencies -- 285.9480 363.8986 457.5211 Red. masses -- 5.4868 8.8355 2.5774 Frc consts -- 0.2643 0.6894 0.3179 IR Inten -- 59.7813 25.0792 61.8780 Atom AN X Y Z X Y Z X Y Z 1 8 0.29 -0.06 -0.09 -0.26 0.15 0.00 -0.02 0.12 -0.08 2 1 0.43 -0.26 -0.16 -0.25 0.14 0.08 -0.06 0.15 -0.03 3 6 0.01 -0.04 0.06 -0.06 0.16 0.01 0.06 0.11 0.07 4 8 -0.04 0.11 -0.04 0.08 0.02 -0.02 0.14 -0.04 0.11 5 1 0.22 0.21 -0.18 -0.09 -0.06 0.05 0.24 -0.21 -0.22 6 6 -0.17 -0.18 0.25 0.00 0.18 0.05 -0.07 -0.14 -0.08 7 6 -0.03 0.00 -0.01 0.08 -0.26 -0.01 -0.01 0.02 -0.05 8 8 -0.22 -0.02 -0.02 -0.20 -0.30 0.10 -0.08 -0.01 0.03 9 8 0.10 0.16 -0.09 0.40 0.05 -0.16 -0.03 -0.01 0.04 10 1 -0.12 -0.10 0.20 -0.04 0.31 0.02 0.28 -0.53 -0.05 11 1 -0.25 -0.19 0.33 -0.30 0.14 0.37 -0.31 -0.11 -0.49 7 8 9 A A A Frequencies -- 550.3695 566.1977 598.6002 Red. masses -- 3.1389 1.3820 2.5479 Frc consts -- 0.5602 0.2610 0.5379 IR Inten -- 56.1413 21.0788 213.2595 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 -0.08 -0.13 0.06 0.04 0.02 -0.09 -0.01 -0.06 2 1 -0.28 0.18 0.03 0.08 -0.01 -0.01 -0.09 0.05 -0.07 3 6 0.15 -0.09 0.03 0.03 0.03 -0.05 -0.03 0.01 0.07 4 8 0.02 0.19 -0.00 0.06 -0.06 -0.03 0.05 0.03 -0.03 5 1 -0.03 0.54 0.50 -0.62 -0.04 0.73 -0.28 0.13 0.44 6 6 0.15 -0.07 0.03 -0.07 -0.01 -0.01 -0.02 -0.08 0.06 7 6 0.02 0.03 -0.04 0.00 0.02 -0.05 0.02 -0.02 0.23 8 8 -0.12 -0.02 0.04 -0.03 0.01 0.02 0.11 0.01 -0.11 9 8 -0.05 -0.05 0.04 -0.02 -0.01 0.02 0.01 0.05 -0.09 10 1 0.35 0.05 -0.09 0.03 0.11 -0.09 -0.34 -0.49 0.34 11 1 0.18 -0.07 0.11 -0.15 -0.02 0.11 -0.11 -0.06 -0.29 10 11 12 A A A Frequencies -- 673.5648 732.9524 861.1051 Red. masses -- 7.8550 5.0170 1.5784 Frc consts -- 2.0997 1.5880 0.6896 IR Inten -- 63.2971 119.7623 13.1315 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.05 -0.09 0.09 0.01 -0.05 0.00 0.01 0.00 2 1 0.07 -0.15 -0.22 0.26 -0.31 -0.28 -0.01 0.02 -0.10 3 6 -0.25 -0.02 0.36 -0.24 0.01 0.29 -0.03 -0.01 0.07 4 8 0.06 0.02 -0.12 -0.02 -0.05 -0.12 0.02 0.00 -0.01 5 1 -0.10 0.20 0.28 -0.12 0.03 0.11 0.09 0.02 -0.05 6 6 0.02 -0.00 0.04 0.09 0.14 -0.08 -0.01 -0.07 -0.11 7 6 -0.31 -0.11 -0.36 0.26 0.09 0.08 -0.01 -0.00 0.14 8 8 0.26 0.02 0.08 -0.18 0.02 0.02 0.03 -0.01 -0.04 9 8 0.09 0.11 0.11 -0.03 -0.14 -0.04 -0.03 0.04 -0.02 10 1 0.44 -0.13 -0.05 0.26 -0.13 -0.02 0.45 0.37 -0.44 11 1 -0.06 -0.00 -0.03 0.34 0.18 -0.41 -0.31 -0.14 0.53 13 14 15 A A A Frequencies -- 912.1832 931.0097 1001.6086 Red. masses -- 1.1929 1.4727 3.3168 Frc consts -- 0.5848 0.7521 1.9605 IR Inten -- 194.6141 32.8297 11.3908 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.05 -0.04 0.03 0.07 -0.02 -0.02 0.19 0.00 2 1 -0.08 0.04 0.89 -0.07 0.15 0.51 0.03 0.12 -0.08 3 6 -0.04 0.01 0.04 0.02 0.00 -0.02 0.01 0.02 0.02 4 8 0.02 0.01 0.01 -0.07 -0.05 -0.04 -0.14 -0.09 -0.10 5 1 -0.03 -0.05 -0.01 -0.13 -0.06 -0.01 -0.15 -0.12 -0.13 6 6 0.02 0.04 -0.05 -0.00 -0.02 0.08 0.26 -0.15 0.06 7 6 0.01 0.01 -0.01 -0.04 -0.01 0.05 0.01 0.01 -0.05 8 8 -0.01 0.01 -0.02 0.01 -0.06 -0.02 -0.01 0.06 0.01 9 8 -0.00 -0.01 0.00 -0.01 0.05 -0.01 0.00 -0.04 0.01 10 1 -0.19 -0.06 0.07 0.59 -0.01 -0.13 -0.21 -0.29 0.31 11 1 -0.35 0.01 0.15 0.48 0.03 -0.26 -0.33 -0.24 0.60 16 17 18 A A A Frequencies -- 1055.0268 1185.4157 1258.9343 Red. masses -- 1.4263 2.6291 2.0507 Frc consts -- 0.9354 2.1767 1.9150 IR Inten -- 31.2503 216.7940 56.5336 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.07 -0.03 -0.05 -0.09 0.00 -0.01 0.07 -0.00 2 1 -0.01 0.03 0.15 0.12 -0.22 0.06 0.10 -0.07 0.20 3 6 -0.06 -0.02 0.04 -0.06 0.11 -0.07 0.00 -0.04 -0.02 4 8 0.06 0.03 0.03 0.04 0.10 0.02 -0.01 -0.09 0.01 5 1 -0.03 -0.08 -0.01 -0.44 -0.56 -0.28 0.56 0.66 0.31 6 6 -0.03 -0.12 -0.05 0.00 -0.07 0.07 -0.06 -0.00 -0.00 7 6 -0.00 0.00 -0.02 -0.03 -0.06 0.03 -0.06 -0.07 0.03 8 8 -0.00 -0.00 0.00 -0.02 0.19 -0.00 -0.02 0.16 -0.01 9 8 0.01 -0.00 0.00 0.09 -0.12 -0.03 0.09 -0.10 -0.03 10 1 -0.53 0.34 -0.05 0.42 -0.03 -0.09 0.05 0.07 -0.07 11 1 0.71 -0.12 0.17 0.16 -0.08 0.12 0.00 0.01 -0.06 19 20 21 A A A Frequencies -- 1372.6402 1464.1502 1492.1921 Red. masses -- 1.7616 1.1696 3.4961 Frc consts -- 1.9556 1.4772 4.5865 IR Inten -- 117.4577 40.0190 321.4743 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.07 0.00 -0.03 0.02 -0.01 -0.07 -0.13 -0.01 2 1 -0.31 0.72 -0.15 0.18 -0.41 0.11 0.25 -0.49 0.13 3 6 0.12 0.07 0.13 0.02 0.01 0.01 0.12 0.38 0.05 4 8 -0.06 -0.03 -0.05 -0.01 0.00 -0.01 -0.07 -0.09 -0.04 5 1 -0.14 -0.13 -0.08 -0.03 -0.03 -0.03 0.25 0.33 0.13 6 6 -0.03 -0.01 -0.02 0.06 -0.06 0.06 -0.03 -0.06 -0.03 7 6 -0.05 -0.02 0.02 0.01 -0.00 -0.00 0.06 0.00 -0.03 8 8 -0.02 0.05 0.00 0.01 -0.00 -0.00 0.02 -0.04 -0.00 9 8 0.05 -0.04 -0.02 -0.02 0.01 0.01 -0.05 0.04 0.02 10 1 -0.24 0.35 -0.10 -0.13 0.59 -0.14 -0.08 -0.10 0.02 11 1 -0.06 0.02 -0.25 -0.33 -0.00 -0.53 0.38 -0.08 0.33 22 23 24 A A A Frequencies -- 1654.0916 2004.6007 2868.9643 Red. masses -- 2.9935 10.2775 1.0819 Frc consts -- 4.8256 24.3329 5.2468 IR Inten -- 429.2378 546.1141 423.1069 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.08 -0.03 0.00 -0.01 0.00 -0.06 -0.02 -0.00 2 1 0.24 -0.65 0.10 -0.04 -0.46 -0.04 0.88 0.47 0.07 3 6 0.27 -0.15 0.16 0.01 0.05 -0.01 0.00 -0.02 0.00 4 8 -0.05 0.03 -0.04 -0.00 -0.01 -0.00 0.00 0.00 0.00 5 1 -0.29 -0.33 -0.18 0.02 0.04 0.02 -0.01 -0.01 -0.01 6 6 -0.12 0.09 -0.09 0.01 -0.02 0.00 -0.01 0.00 0.00 7 6 -0.03 -0.04 0.02 -0.38 0.67 0.10 0.00 0.03 -0.00 8 8 0.00 0.04 -0.00 0.04 -0.22 0.00 0.00 -0.02 -0.00 9 8 0.02 -0.01 -0.01 0.24 -0.26 -0.07 0.00 -0.01 0.00 10 1 -0.06 -0.22 0.00 0.01 0.03 -0.01 0.01 0.00 -0.01 11 1 0.10 0.09 0.19 -0.07 -0.02 0.04 -0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 3142.9302 3237.3560 3743.2340 Red. masses -- 1.0581 1.1138 1.0645 Frc consts -- 6.1578 6.8779 8.7879 IR Inten -- 5.9903 0.9202 132.3076 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 5 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.56 0.64 -0.52 6 6 -0.03 0.02 -0.06 -0.01 -0.09 -0.05 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.26 0.30 0.74 0.16 0.18 0.47 0.00 0.00 -0.00 11 1 0.01 -0.54 -0.07 -0.02 0.84 0.08 -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 -- 351.650129 964.605677 1189.999540 X 0.999928 0.000553 0.012018 Y -0.000252 0.999687 -0.025012 Z -0.012028 0.025007 0.999615 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24631 0.08979 0.07278 Rotational constants (GHZ): 5.13221 1.87096 1.51659 1 imaginary frequencies ignored. Zero-point vibrational energy 195266.1 (Joules/Mol) 46.66971 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.03 196.97 411.42 523.57 658.27 (Kelvin) 791.86 814.63 861.25 969.11 1054.56 1238.94 1312.43 1339.52 1441.09 1517.95 1705.55 1811.33 1974.92 2106.59 2146.93 2379.87 2884.17 4127.80 4521.98 4657.83 5385.68 Zero-point correction= 0.074373 (Hartree/Particle) Thermal correction to Energy= 0.080694 Thermal correction to Enthalpy= 0.081638 Thermal correction to Gibbs Free Energy= 0.043653 Sum of electronic and zero-point Energies= -417.681512 Sum of electronic and thermal Energies= -417.675191 Sum of electronic and thermal Enthalpies= -417.674247 Sum of electronic and thermal Free Energies= -417.712232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.636 22.260 79.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.492 Vibrational 48.859 16.298 12.620 Vibration 1 0.603 1.953 3.564 Vibration 2 0.614 1.916 2.847 Vibration 3 0.684 1.700 1.498 Vibration 4 0.737 1.547 1.105 Vibration 5 0.816 1.344 0.773 Vibration 6 0.906 1.139 0.543 Vibration 7 0.922 1.104 0.512 Vibration 8 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.833991D-20 -20.078839 -46.233235 Total V=0 0.134990D+15 14.130300 32.536218 Vib (Bot) 0.879507D-33 -33.055761 -76.113702 Vib (Bot) 1 0.217295D+01 0.337049 0.776084 Vib (Bot) 2 0.148651D+01 0.172167 0.396429 Vib (Bot) 3 0.670238D+00 -0.173771 -0.400122 Vib (Bot) 4 0.502373D+00 -0.298974 -0.688412 Vib (Bot) 5 0.372521D+00 -0.428850 -0.987463 Vib (Bot) 6 0.285039D+00 -0.545096 -1.255130 Vib (Bot) 7 0.272842D+00 -0.564088 -1.298861 Vib (Bot) 8 0.249807D+00 -0.602396 -1.387068 Vib (V=0) 0.142357D+02 1.153378 2.655752 Vib (V=0) 1 0.272973D+01 0.436120 1.004202 Vib (V=0) 2 0.206834D+01 0.315623 0.726749 Vib (V=0) 3 0.133619D+01 0.125869 0.289825 Vib (V=0) 4 0.120879D+01 0.082350 0.189617 Vib (V=0) 5 0.112352D+01 0.050579 0.116463 Vib (V=0) 6 0.107554D+01 0.031627 0.072823 Vib (V=0) 7 0.106960D+01 0.029221 0.067284 Vib (V=0) 8 0.105893D+01 0.024868 0.057260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.227431D+06 5.356849 12.334601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000815 -0.000000798 0.000000698 2 1 -0.000000163 0.000001116 -0.000000287 3 6 0.000000721 -0.000000035 0.000000987 4 8 -0.000000318 -0.000000279 -0.000000582 5 1 -0.000000220 -0.000000501 -0.000000029 6 6 -0.000000015 0.000000023 0.000000057 7 6 -0.000000496 0.000001418 0.000002026 8 8 0.000001771 0.000000331 -0.000000465 9 8 -0.000000085 -0.000001095 -0.000002835 10 1 -0.000000375 0.000000172 0.000000699 11 1 -0.000000004 -0.000000354 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 RMS 0.000000877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004715 RMS 0.000001728 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 --- -0.07384 0.00516 0.01334 0.01649 0.02333 Eigenvalues --- 0.02580 0.04993 0.05761 0.06881 0.09560 Eigenvalues --- 0.11933 0.12945 0.16616 0.20998 0.28170 Eigenvalues --- 0.35549 0.36145 0.36444 0.37467 0.44771 Eigenvalues --- 0.50891 0.52017 0.57282 0.67930 0.84327 Eigenvalues --- 1.05558 1.82373 Eigenvectors required to have negative eigenvalues: A10 R3 D7 D9 R9 1 -0.57917 -0.41802 0.33284 0.28890 0.19635 R5 A11 R1 A7 R2 1 0.18867 -0.18747 0.17256 -0.14047 -0.13818 Angle between quadratic step and forces= 83.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 R2 2.46918 0.00000 0.00000 0.00000 0.00000 2.46918 R3 2.99625 -0.00000 0.00000 -0.00001 -0.00001 2.99624 R4 2.49883 0.00000 0.00000 0.00000 0.00000 2.49883 R5 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 R6 1.83465 -0.00000 0.00000 0.00000 0.00000 1.83465 R7 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R8 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R9 2.30825 -0.00000 0.00000 0.00000 0.00000 2.30825 R10 2.24287 -0.00000 0.00000 -0.00000 -0.00000 2.24287 A1 1.83149 -0.00000 0.00000 -0.00000 -0.00000 1.83148 A2 2.61786 -0.00000 0.00000 0.00001 0.00001 2.61787 A3 2.01899 0.00000 0.00000 0.00000 0.00000 2.01899 A4 2.13737 -0.00000 0.00000 -0.00000 -0.00000 2.13737 A5 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A6 1.90178 -0.00000 0.00000 -0.00000 -0.00000 1.90178 A7 2.01750 0.00000 0.00000 -0.00000 -0.00000 2.01750 A8 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 A9 2.02116 0.00000 0.00000 -0.00000 -0.00000 2.02116 A10 2.52027 0.00000 0.00000 0.00000 0.00000 2.52027 A11 1.89311 -0.00000 0.00000 -0.00000 -0.00000 1.89311 D1 0.43914 -0.00000 0.00000 -0.00004 -0.00004 0.43910 D2 -2.58370 -0.00000 0.00000 0.00001 0.00001 -2.58369 D3 0.46011 -0.00000 0.00000 0.00001 0.00001 0.46011 D4 -0.42771 -0.00000 0.00000 0.00005 0.00005 -0.42766 D5 0.12260 -0.00000 0.00000 -0.00000 -0.00000 0.12260 D6 -2.92211 0.00000 0.00000 -0.00000 -0.00000 -2.92211 D7 0.78644 -0.00000 0.00000 0.00000 0.00000 0.78645 D8 -3.02492 0.00000 0.00000 0.00000 0.00000 -3.02492 D9 -2.45866 -0.00000 0.00000 0.00000 0.00000 -2.45865 D10 0.01316 -0.00000 0.00000 0.00000 0.00000 0.01316 D11 2.94470 0.00000 0.00000 -0.00001 -0.00001 2.94469 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.787404D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0193 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3066 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5855 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3223 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3909 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9709 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0806 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2215 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.9364 -DE/DX = 0.0 ! ! A2 A(1,2,8) 149.9923 -DE/DX = 0.0 ! ! A3 A(1,3,4) 115.6798 -DE/DX = 0.0 ! ! A4 A(1,3,6) 122.4624 -DE/DX = 0.0 ! ! A5 A(4,3,6) 121.6131 -DE/DX = 0.0 ! ! A6 A(3,4,5) 108.9639 -DE/DX = 0.0 ! ! A7 A(3,6,10) 115.594 -DE/DX = 0.0 ! ! A8 A(3,6,11) 116.883 -DE/DX = 0.0 ! ! A9 A(10,6,11) 115.8041 -DE/DX = 0.0 ! ! A10 A(8,7,9) 144.4008 -DE/DX = 0.0 ! ! A11 A(2,8,7) 108.4675 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 25.1608 -DE/DX = 0.0 ! ! D2 D(2,1,3,4) -148.0349 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 26.3621 -DE/DX = 0.0 ! ! D4 D(1,2,8,7) -24.506 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 7.0245 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) -167.4244 -DE/DX = 0.0 ! ! D7 D(1,3,6,10) 45.06 -DE/DX = 0.0 ! ! D8 D(1,3,6,11) -173.3153 -DE/DX = 0.0 ! ! D9 D(4,3,6,10) -140.8706 -DE/DX = 0.0 ! ! D10 D(4,3,6,11) 0.7541 -DE/DX = 0.0 ! ! D11 D(9,7,8,2) 168.7186 -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 0.170247D+01 0.432725D+01 0.144341D+02 x -0.381950D+00 -0.970820D+00 -0.323831D+01 y -0.366283D+00 -0.930998D+00 -0.310547D+01 z -0.161813D+01 -0.411289D+01 -0.137191D+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 0.584530D+02 0.866184D+01 0.963759D+01 aniso 0.351250D+02 0.520499D+01 0.579134D+01 xx 0.563693D+02 0.835308D+01 0.929405D+01 yx 0.485134D+01 0.718895D+00 0.799879D+00 yy 0.418110D+02 0.619575D+01 0.689370D+01 zx 0.739321D+01 0.109556D+01 0.121898D+01 zy 0.413372D+01 0.612554D+00 0.681559D+00 zz 0.771786D+02 0.114367D+02 0.127250D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.30447807 0.98414319 0.11525186 1 -0.15528187 1.46002390 -1.69382530 6 2.62642717 0.15448482 -0.01543322 8 3.23187839 -1.63192362 1.62356447 1 1.71932657 -2.15631143 2.51974202 6 4.29561819 0.92336965 -1.89450791 6 2.37883063 0.33408385 -5.01009793 8 0.24241970 1.12808423 -4.64495848 8 3.76366101 -0.53552457 -6.54519164 1 4.32668304 2.93441393 -2.28165916 1 6.10302749 -0.02401196 -1.96813204 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170247D+01 0.432725D+01 0.144341D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170247D+01 0.432725D+01 0.144341D+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 0.584530D+02 0.866184D+01 0.963759D+01 aniso 0.351250D+02 0.520499D+01 0.579134D+01 xx 0.539881D+02 0.800021D+01 0.890143D+01 yx -0.358120D+01 -0.530679D+00 -0.590460D+00 yy 0.415648D+02 0.615927D+01 0.685311D+01 zx -0.280686D+01 -0.415933D+00 -0.462788D+00 zy -0.316280D+01 -0.468679D+00 -0.521476D+00 zz 0.798060D+02 0.118260D+02 0.131582D+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 Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H4O4 malonic acid 2 TS search\\0,1\O,0.1561701341,-0.5 255357149,0.0179305823\H,0.1401616092,-0.5593980018,1.0365921587\C,1.3 578347789,-0.1124474317,-0.2864616448\O,1.4519800842,0.6159138692,-1.3 860814376\H,0.5589648635,0.8045993212,-1.7169559586\C,2.4514933249,-0. 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MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 9 minutes 60.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 3.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 00:26:45 2025.