Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/Rego/Gau-913.inp" -scrdir="/Users/yf1411/Documents/Physical/Rego/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 937. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 13-Feb-2014 ****************************************** %chk=maletic.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.97177 0. C -1.13211 0.15874 0.00006 C 1.13211 0.15874 -0.00004 O -2.24571 0.59985 0.00001 O 2.24571 0.59985 -0.00003 C -0.66788 -1.25817 -0.00003 H -1.36115 -2.08923 -0.00007 C 0.66788 -1.25817 0.00004 H 1.36115 -2.08923 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 estimate D2E/DX2 ! ! R2 R(1,3) 1.3938 estimate D2E/DX2 ! ! R3 R(2,4) 1.1978 estimate D2E/DX2 ! ! R4 R(2,6) 1.491 estimate D2E/DX2 ! ! R5 R(3,5) 1.1978 estimate D2E/DX2 ! ! R6 R(3,8) 1.491 estimate D2E/DX2 ! ! R7 R(6,7) 1.0823 estimate D2E/DX2 ! ! R8 R(6,8) 1.3358 estimate D2E/DX2 ! ! R9 R(8,9) 1.0823 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6313 estimate D2E/DX2 ! ! A2 A(1,2,4) 122.7066 estimate D2E/DX2 ! ! A3 A(1,2,6) 107.5436 estimate D2E/DX2 ! ! A4 A(4,2,6) 129.7497 estimate D2E/DX2 ! ! A5 A(1,3,5) 122.7066 estimate D2E/DX2 ! ! A6 A(1,3,8) 107.5436 estimate D2E/DX2 ! ! A7 A(5,3,8) 129.7497 estimate D2E/DX2 ! ! A8 A(2,6,7) 122.0245 estimate D2E/DX2 ! ! A9 A(2,6,8) 108.1407 estimate D2E/DX2 ! ! A10 A(7,6,8) 129.8348 estimate D2E/DX2 ! ! A11 A(3,8,6) 108.1407 estimate D2E/DX2 ! ! A12 A(3,8,9) 122.0245 estimate D2E/DX2 ! ! A13 A(6,8,9) 129.8348 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9946 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0037 estimate D2E/DX2 ! ! D3 D(2,1,3,5) -179.9961 estimate D2E/DX2 ! ! D4 D(2,1,3,8) -0.0013 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -179.9954 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.008 estimate D2E/DX2 ! ! D7 D(4,2,6,7) -0.0055 estimate D2E/DX2 ! ! D8 D(4,2,6,8) 179.9979 estimate D2E/DX2 ! ! D9 D(1,3,8,6) 0.0065 estimate D2E/DX2 ! ! D10 D(1,3,8,9) -179.9976 estimate D2E/DX2 ! ! D11 D(5,3,8,6) -179.9992 estimate D2E/DX2 ! ! D12 D(5,3,8,9) -0.0034 estimate D2E/DX2 ! ! D13 D(2,6,8,3) -0.0086 estimate D2E/DX2 ! ! D14 D(2,6,8,9) 179.9959 estimate D2E/DX2 ! ! D15 D(7,6,8,3) 179.9951 estimate D2E/DX2 ! ! D16 D(7,6,8,9) -0.0003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971767 -0.000003 2 6 0 -1.132107 0.158735 0.000064 3 6 0 1.132107 0.158735 -0.000042 4 8 0 -2.245711 0.599845 0.000013 5 8 0 2.245711 0.599845 -0.000033 6 6 0 -0.667878 -1.258167 -0.000026 7 1 0 -1.361148 -2.089229 -0.000070 8 6 0 0.667878 -1.258167 0.000037 9 1 0 1.361148 -2.089229 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393803 0.000000 3 C 1.393803 2.264214 0.000000 4 O 2.276300 1.197786 3.406499 0.000000 5 O 2.276300 3.406499 1.197786 4.491422 0.000000 6 C 2.327803 1.491013 2.290755 2.437574 3.455606 7 H 3.349988 2.259602 3.357032 2.830825 4.498950 8 C 2.327803 2.290755 1.491013 3.455606 2.437574 9 H 3.349988 3.357032 2.259602 4.498950 2.830825 6 7 8 9 6 C 0.000000 7 H 1.082260 0.000000 8 C 1.335756 2.192626 0.000000 9 H 2.192626 2.722296 1.082260 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.971767 -0.000003 2 6 0 -1.132107 0.158735 0.000064 3 6 0 1.132107 0.158735 -0.000042 4 8 0 -2.245711 0.599845 0.000013 5 8 0 2.245711 0.599845 -0.000033 6 6 0 -0.667878 -1.258167 -0.000026 7 1 0 -1.361148 -2.089229 -0.000070 8 6 0 0.667878 -1.258167 0.000037 9 1 0 1.361148 -2.089229 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8447222 2.4469818 1.8025661 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3572681286 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289544559 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0088 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22786 -19.18059 -19.18059 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25827 -10.25740 -1.15245 -1.08986 -1.05184 Alpha occ. eigenvalues -- -0.85817 -0.70979 -0.64287 -0.60597 -0.52416 Alpha occ. eigenvalues -- -0.50821 -0.48820 -0.47200 -0.45196 -0.42647 Alpha occ. eigenvalues -- -0.42002 -0.34698 -0.33137 -0.32675 -0.29930 Alpha virt. eigenvalues -- -0.11718 0.02380 0.05104 0.08977 0.12216 Alpha virt. eigenvalues -- 0.14149 0.18411 0.21130 0.27817 0.29616 Alpha virt. eigenvalues -- 0.38959 0.39430 0.46758 0.48058 0.49204 Alpha virt. eigenvalues -- 0.55426 0.55903 0.58256 0.59880 0.62345 Alpha virt. eigenvalues -- 0.63885 0.64853 0.74306 0.75745 0.79806 Alpha virt. eigenvalues -- 0.80604 0.84889 0.89714 0.92558 0.95145 Alpha virt. eigenvalues -- 0.96288 0.99211 1.01923 1.02245 1.07487 Alpha virt. eigenvalues -- 1.12090 1.12783 1.29046 1.31570 1.34265 Alpha virt. eigenvalues -- 1.35585 1.41018 1.46626 1.49170 1.50470 Alpha virt. eigenvalues -- 1.59384 1.70037 1.73206 1.73931 1.76526 Alpha virt. eigenvalues -- 1.76956 1.77833 1.78250 1.79955 1.90511 Alpha virt. eigenvalues -- 1.92703 1.97070 2.03901 2.05346 2.10189 Alpha virt. eigenvalues -- 2.22307 2.24716 2.27963 2.30519 2.49424 Alpha virt. eigenvalues -- 2.50487 2.59200 2.61035 2.61887 2.66442 Alpha virt. eigenvalues -- 2.73547 2.79897 2.90847 2.95322 3.00337 Alpha virt. eigenvalues -- 3.12285 3.20110 3.93492 3.97153 4.07764 Alpha virt. eigenvalues -- 4.31364 4.33415 4.42577 4.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.317090 0.229001 0.229001 -0.062867 -0.062867 -0.097230 2 C 0.229001 4.302565 -0.038006 0.608654 -0.000108 0.337180 3 C 0.229001 -0.038006 4.302565 -0.000108 0.608654 -0.028203 4 O -0.062867 0.608654 -0.000108 7.933963 -0.000026 -0.069337 5 O -0.062867 -0.000108 0.608654 -0.000026 7.933963 0.004175 6 C -0.097230 0.337180 -0.028203 -0.069337 0.004175 5.221271 7 H 0.002365 -0.027281 0.004139 -0.000039 -0.000037 0.357968 8 C -0.097230 -0.028203 0.337180 0.004175 -0.069337 0.464608 9 H 0.002365 0.004139 -0.027281 -0.000037 -0.000039 -0.029631 7 8 9 1 O 0.002365 -0.097230 0.002365 2 C -0.027281 -0.028203 0.004139 3 C 0.004139 0.337180 -0.027281 4 O -0.000039 0.004175 -0.000037 5 O -0.000037 -0.069337 -0.000039 6 C 0.357968 0.464608 -0.029631 7 H 0.501449 -0.029631 -0.001870 8 C -0.029631 5.221271 0.357968 9 H -0.001870 0.357968 0.501449 Mulliken charges: 1 1 O -0.459628 2 C 0.612059 3 C 0.612059 4 O -0.414379 5 O -0.414379 6 C -0.160802 7 H 0.192936 8 C -0.160802 9 H 0.192936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459628 2 C 0.612059 3 C 0.612059 4 O -0.414379 5 O -0.414379 6 C 0.032133 8 C 0.032133 Electronic spatial extent (au): = 611.7396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0720 Z= 0.0001 Tot= 4.0720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9536 YY= -35.6288 ZZ= -36.7064 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1907 YY= 4.1342 ZZ= 3.0565 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4453 ZZZ= -0.0001 XYY= 0.0000 XXY= -11.1359 XXZ= 0.0002 XZZ= 0.0000 YZZ= 4.2862 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8639 YYYY= -199.1453 ZZZZ= -31.0828 XXXY= 0.0000 XXXZ= 0.0040 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0023 ZZZY= 0.0004 XXYY= -108.4902 XXZZ= -80.9067 YYZZ= -43.5388 XXYZ= 0.0003 YYXZ= 0.0017 ZZXY= 0.0000 N-N= 2.743572681286D+02 E-N=-1.436258626610D+03 KE= 3.759862594399D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000050662 0.000002868 2 6 0.000122397 0.000104902 -0.000027577 3 6 -0.000122398 0.000104902 0.000019122 4 8 0.000023169 -0.000022036 0.000008884 5 8 -0.000023168 -0.000022036 -0.000005774 6 6 0.000097281 -0.000096103 0.000011613 7 1 0.000043046 -0.000012094 0.000002299 8 6 -0.000097281 -0.000096103 -0.000009372 9 1 -0.000043046 -0.000012094 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122398 RMS 0.000060693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184578 RMS 0.000051641 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01101 0.01139 0.01378 0.01738 0.01935 Eigenvalues --- 0.02323 0.16000 0.16000 0.22734 0.24757 Eigenvalues --- 0.25000 0.25000 0.31678 0.33138 0.35723 Eigenvalues --- 0.35723 0.43880 0.45402 0.56076 1.05943 Eigenvalues --- 1.05943 RFO step: Lambda=-3.26571966D-07 EMin= 1.10132874D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024818 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00007 0.00000 -0.00014 -0.00014 2.63377 R2 2.63391 -0.00007 0.00000 -0.00014 -0.00014 2.63377 R3 2.26349 -0.00003 0.00000 -0.00003 -0.00003 2.26346 R4 2.81761 0.00009 0.00000 0.00027 0.00027 2.81787 R5 2.26349 -0.00003 0.00000 -0.00003 -0.00003 2.26346 R6 2.81761 0.00009 0.00000 0.00027 0.00027 2.81787 R7 2.04518 -0.00002 0.00000 -0.00005 -0.00005 2.04512 R8 2.52421 -0.00018 0.00000 -0.00032 -0.00032 2.52389 R9 2.04518 -0.00002 0.00000 -0.00005 -0.00005 2.04512 A1 1.89597 -0.00010 0.00000 -0.00039 -0.00039 1.89558 A2 2.14163 -0.00003 0.00000 -0.00011 -0.00011 2.14153 A3 1.87699 0.00008 0.00000 0.00032 0.00032 1.87731 A4 2.26456 -0.00005 0.00000 -0.00022 -0.00022 2.26434 A5 2.14163 -0.00003 0.00000 -0.00011 -0.00011 2.14153 A6 1.87699 0.00008 0.00000 0.00032 0.00032 1.87731 A7 2.26456 -0.00005 0.00000 -0.00022 -0.00022 2.26434 A8 2.12973 0.00005 0.00000 0.00032 0.00032 2.13005 A9 1.88741 -0.00003 0.00000 -0.00013 -0.00013 1.88728 A10 2.26604 -0.00003 0.00000 -0.00020 -0.00020 2.26585 A11 1.88741 -0.00003 0.00000 -0.00013 -0.00013 1.88728 A12 2.12973 0.00005 0.00000 0.00032 0.00032 2.13005 A13 2.26604 -0.00003 0.00000 -0.00020 -0.00020 2.26585 D1 -3.14150 -0.00001 0.00000 -0.00047 -0.00047 3.14121 D2 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00017 D3 -3.14152 -0.00001 0.00000 -0.00036 -0.00036 3.14130 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -3.14151 0.00000 0.00000 -0.00023 -0.00023 3.14144 D6 0.00014 -0.00001 0.00000 -0.00042 -0.00042 -0.00028 D7 -0.00010 0.00001 0.00000 0.00054 0.00054 0.00044 D8 3.14156 0.00000 0.00000 0.00035 0.00035 -3.14128 D9 0.00011 -0.00001 0.00000 -0.00029 -0.00029 -0.00018 D10 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14155 D11 -3.14158 0.00000 0.00000 0.00013 0.00013 -3.14145 D12 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00028 D13 -0.00015 0.00001 0.00000 0.00043 0.00043 0.00028 D14 3.14152 0.00000 0.00000 0.00019 0.00019 -3.14147 D15 3.14151 0.00000 0.00000 0.00022 0.00022 -3.14146 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.632862D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3938 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,6) 1.491 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.1978 -DE/DX = 0.0 ! ! R6 R(3,8) 1.491 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0823 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3358 -DE/DX = -0.0002 ! ! R9 R(8,9) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6313 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 122.7066 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5436 -DE/DX = 0.0001 ! ! A4 A(4,2,6) 129.7497 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 122.7066 -DE/DX = 0.0 ! ! A6 A(1,3,8) 107.5436 -DE/DX = 0.0001 ! ! A7 A(5,3,8) 129.7497 -DE/DX = -0.0001 ! ! A8 A(2,6,7) 122.0245 -DE/DX = 0.0001 ! ! A9 A(2,6,8) 108.1407 -DE/DX = 0.0 ! ! A10 A(7,6,8) 129.8348 -DE/DX = 0.0 ! ! A11 A(3,8,6) 108.1407 -DE/DX = 0.0 ! ! A12 A(3,8,9) 122.0245 -DE/DX = 0.0001 ! ! A13 A(6,8,9) 129.8348 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0054 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0037 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) 180.0039 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0046 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.008 -DE/DX = 0.0 ! ! D7 D(4,2,6,7) -0.0055 -DE/DX = 0.0 ! ! D8 D(4,2,6,8) -180.0021 -DE/DX = 0.0 ! ! D9 D(1,3,8,6) 0.0065 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 180.0024 -DE/DX = 0.0 ! ! D11 D(5,3,8,6) -179.9992 -DE/DX = 0.0 ! ! D12 D(5,3,8,9) -0.0034 -DE/DX = 0.0 ! ! D13 D(2,6,8,3) -0.0086 -DE/DX = 0.0 ! ! D14 D(2,6,8,9) -180.0041 -DE/DX = 0.0 ! ! D15 D(7,6,8,3) -180.0049 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971767 -0.000003 2 6 0 -1.132107 0.158735 0.000064 3 6 0 1.132107 0.158735 -0.000042 4 8 0 -2.245711 0.599845 0.000013 5 8 0 2.245711 0.599845 -0.000033 6 6 0 -0.667878 -1.258167 -0.000026 7 1 0 -1.361148 -2.089229 -0.000070 8 6 0 0.667878 -1.258167 0.000037 9 1 0 1.361148 -2.089229 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393803 0.000000 3 C 1.393803 2.264214 0.000000 4 O 2.276300 1.197786 3.406499 0.000000 5 O 2.276300 3.406499 1.197786 4.491422 0.000000 6 C 2.327803 1.491013 2.290755 2.437574 3.455606 7 H 3.349988 2.259602 3.357032 2.830825 4.498950 8 C 2.327803 2.290755 1.491013 3.455606 2.437574 9 H 3.349988 3.357032 2.259602 4.498950 2.830825 6 7 8 9 6 C 0.000000 7 H 1.082260 0.000000 8 C 1.335756 2.192626 0.000000 9 H 2.192626 2.722296 1.082260 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.971767 -0.000003 2 6 0 -1.132107 0.158735 0.000064 3 6 0 1.132107 0.158735 -0.000042 4 8 0 -2.245711 0.599845 0.000013 5 8 0 2.245711 0.599845 -0.000033 6 6 0 -0.667878 -1.258167 -0.000026 7 1 0 -1.361148 -2.089229 -0.000070 8 6 0 0.667878 -1.258167 0.000037 9 1 0 1.361148 -2.089229 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8447222 2.4469818 1.8025661 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d)\C4H2O3\YF1411\13-Feb-2014\ 0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\O, -0.0000000001,0.971767,-0.000003\C,-1.132107,0.158735,0.000064\C,1.132 107,0.158735,-0.000042\O,-2.245711,0.599845,0.000013\O,2.245711,0.5998 45,-0.000033\C,-0.667878,-1.258167,-0.000026\H,-1.361148,-2.089229,-0. 00007\C,0.667878,-1.258167,0.000037\H,1.361148,-2.089229,0.000063\\Ver sion=EM64M-G09RevD.01\State=1-A\HF=-379.2895446\RMSD=2.124e-09\RMSF=6. 069e-05\Dipole=0.,-1.6020553,0.000026\Quadrupole=-5.3461091,3.0736579, 2.2724511,0.,0.000093,0.0000523\PG=C01 [X(C4H2O3)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 2 minutes 37.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 16:40:05 2014. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000023 -0.000407175 0.000000983 2 6 -0.000135017 0.000790139 0.000002678 3 6 0.000135003 0.000790167 -0.000005620 4 8 -0.000061937 -0.000449427 -0.000000786 5 8 0.000061922 -0.000449434 0.000001860 6 6 -0.000994874 -0.000338741 -0.000001457 7 1 0.000183227 0.000201612 -0.000000331 8 6 0.000994868 -0.000338735 0.000002324 9 1 -0.000183216 0.000201595 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994874 RMS 0.000395347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704235 RMS 0.000218366 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.24D-05 DEPred=-7.35D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 9.6817D-01 1.0198D-01 Trust test= 9.85D-01 RLast= 3.40D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00489 0.00661 0.00716 Eigenvalues --- 0.01028 0.08877 0.16000 0.22717 0.24393 Eigenvalues --- 0.25000 0.26763 0.28899 0.30965 0.37230 Eigenvalues --- 0.37442 0.39970 0.40166 0.53605 0.80209 Eigenvalues --- 0.88553 RFO step: Lambda=-5.62412786D-06 EMin= 4.47718725D-03 Quartic linear search produced a step of -0.01782. Iteration 1 RMS(Cart)= 0.00097188 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 0.00013 -0.00002 0.00021 0.00019 2.63391 R2 2.63372 0.00013 -0.00002 0.00021 0.00019 2.63391 R3 2.26365 -0.00011 -0.00007 -0.00009 -0.00016 2.26349 R4 2.81740 0.00010 -0.00007 0.00028 0.00021 2.81761 R5 2.26365 -0.00011 -0.00007 -0.00009 -0.00016 2.26349 R6 2.81740 0.00010 -0.00007 0.00028 0.00021 2.81761 R7 2.04587 -0.00027 0.00000 -0.00069 -0.00069 2.04518 R8 2.52278 0.00070 0.00009 0.00134 0.00143 2.52421 R9 2.04587 -0.00027 0.00000 -0.00069 -0.00069 2.04518 A1 1.89531 0.00026 0.00009 0.00057 0.00066 1.89597 A2 2.13953 0.00055 0.00000 0.00211 0.00211 2.14163 A3 1.87728 -0.00010 -0.00006 -0.00023 -0.00029 1.87699 A4 2.26638 -0.00045 0.00006 -0.00188 -0.00182 2.26456 A5 2.13953 0.00055 0.00000 0.00211 0.00211 2.14163 A6 1.87728 -0.00010 -0.00006 -0.00023 -0.00029 1.87699 A7 2.26638 -0.00045 0.00006 -0.00188 -0.00182 2.26456 A8 2.13002 0.00003 0.00027 -0.00056 -0.00029 2.12973 A9 1.88746 -0.00003 0.00001 -0.00006 -0.00004 1.88741 A10 2.26571 0.00000 -0.00029 0.00062 0.00033 2.26604 A11 1.88746 -0.00003 0.00001 -0.00006 -0.00004 1.88741 A12 2.13002 0.00003 0.00027 -0.00056 -0.00028 2.12973 A13 2.26571 0.00000 -0.00029 0.00062 0.00033 2.26604 D1 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14150 D2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D3 3.14157 0.00000 0.00000 0.00017 0.00017 -3.14144 D4 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D5 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D6 -0.00002 0.00000 0.00000 0.00017 0.00017 0.00016 D7 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D8 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D9 -0.00003 0.00000 0.00000 0.00024 0.00024 0.00021 D10 3.14158 0.00000 0.00000 0.00014 0.00014 -3.14147 D11 -3.14158 0.00000 0.00000 -0.00008 -0.00008 3.14152 D12 0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D13 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D14 -3.14158 0.00000 0.00000 -0.00014 -0.00014 3.14147 D15 -3.14158 0.00000 0.00000 -0.00012 -0.00012 3.14149 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.002995 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-2.836010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.948609 0.000004 2 6 0 -1.132107 0.135577 0.000053 3 6 0 1.132107 0.135577 -0.000103 4 8 0 -2.245711 0.576688 0.000054 5 8 0 2.245711 0.576686 -0.000014 6 6 0 -0.667879 -1.281325 -0.000053 7 1 0 -1.361149 -2.112387 -0.000087 8 6 0 0.667878 -1.281325 0.000039 9 1 0 1.361147 -2.112388 0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393803 0.000000 3 C 1.393803 2.264213 0.000000 4 O 2.276301 1.197787 3.406499 0.000000 5 O 2.276301 3.406499 1.197787 4.491423 0.000000 6 C 2.327803 1.491013 2.290755 2.437574 3.455606 7 H 3.349988 2.259602 3.357032 2.830825 4.498950 8 C 2.327803 2.290755 1.491013 3.455606 2.437574 9 H 3.349988 3.357032 2.259602 4.498950 2.830825 6 7 8 9 6 C 0.000000 7 H 1.082260 0.000000 8 C 1.335756 2.192626 0.000000 9 H 2.192626 2.722296 1.082260 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.971767 0.000004 2 6 0 -1.132107 0.158735 0.000053 3 6 0 1.132107 0.158735 -0.000103 4 8 0 -2.245711 0.599845 0.000054 5 8 0 2.245711 0.599845 -0.000014 6 6 0 -0.667878 -1.258167 -0.000053 7 1 0 -1.361148 -2.089229 -0.000086 8 6 0 0.667878 -1.258167 0.000039 9 1 0 1.361148 -2.089229 0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8447208 2.4469811 1.8025656 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3572284873 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "maletic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544555 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000001 0.000050594 -0.000006463 2 6 0.000121159 0.000105185 -0.000024676 3 6 -0.000121175 0.000105194 0.000044010 4 8 0.000024314 -0.000022434 0.000007247 5 8 -0.000024299 -0.000022434 -0.000014311 6 6 0.000097753 -0.000095865 0.000012578 7 1 0.000042923 -0.000012185 0.000003140 8 6 -0.000097753 -0.000095868 -0.000018211 9 1 -0.000042923 -0.000012188 -0.000003314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121175 RMS 0.000061183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184854 RMS 0.000051787 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.68D-06 DEPred=-2.84D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-03 DXNew= 9.6817D-01 1.3429D-02 Trust test= 9.45D-01 RLast= 4.48D-03 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00456 0.00490 0.00662 0.00719 Eigenvalues --- 0.01028 0.09182 0.16000 0.21452 0.22717 Eigenvalues --- 0.25000 0.27678 0.28899 0.31673 0.37148 Eigenvalues --- 0.37230 0.39971 0.40153 0.59005 0.80209 Eigenvalues --- 0.90674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.72828904D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94797 0.05203 Iteration 1 RMS(Cart)= 0.00058840 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00007 -0.00001 -0.00012 -0.00013 2.63378 R2 2.63391 -0.00007 -0.00001 -0.00012 -0.00013 2.63378 R3 2.26349 -0.00003 0.00001 -0.00005 -0.00005 2.26344 R4 2.81761 0.00009 -0.00001 0.00031 0.00030 2.81791 R5 2.26349 -0.00003 0.00001 -0.00005 -0.00005 2.26344 R6 2.81761 0.00009 -0.00001 0.00031 0.00030 2.81791 R7 2.04518 -0.00002 0.00004 -0.00012 -0.00008 2.04509 R8 2.52421 -0.00018 -0.00007 -0.00014 -0.00022 2.52400 R9 2.04518 -0.00002 0.00004 -0.00012 -0.00008 2.04509 A1 1.89597 -0.00010 -0.00003 -0.00027 -0.00030 1.89567 A2 2.14163 -0.00003 -0.00011 0.00013 0.00002 2.14165 A3 1.87699 0.00008 0.00001 0.00025 0.00027 1.87726 A4 2.26456 -0.00005 0.00009 -0.00038 -0.00029 2.26427 A5 2.14163 -0.00003 -0.00011 0.00013 0.00002 2.14165 A6 1.87699 0.00008 0.00001 0.00025 0.00027 1.87726 A7 2.26456 -0.00005 0.00009 -0.00038 -0.00029 2.26427 A8 2.12973 0.00005 0.00001 0.00031 0.00032 2.13005 A9 1.88741 -0.00003 0.00000 -0.00012 -0.00012 1.88729 A10 2.26604 -0.00003 -0.00002 -0.00018 -0.00020 2.26584 A11 1.88741 -0.00003 0.00000 -0.00012 -0.00012 1.88729 A12 2.12973 0.00005 0.00001 0.00031 0.00032 2.13005 A13 2.26604 -0.00003 -0.00002 -0.00018 -0.00020 2.26584 D1 -3.14150 -0.00001 -0.00001 -0.00085 -0.00085 3.14083 D2 -0.00002 0.00000 0.00000 0.00023 0.00023 0.00022 D3 -3.14144 -0.00001 -0.00001 -0.00127 -0.00128 3.14046 D4 -0.00011 0.00001 0.00001 0.00093 0.00094 0.00082 D5 -3.14154 0.00000 0.00000 -0.00053 -0.00054 3.14111 D6 0.00016 -0.00001 -0.00001 -0.00144 -0.00145 -0.00130 D7 -0.00007 0.00001 0.00000 0.00065 0.00066 0.00059 D8 -3.14155 0.00000 0.00000 -0.00026 -0.00026 3.14137 D9 0.00021 -0.00001 -0.00001 -0.00187 -0.00188 -0.00167 D10 -3.14147 -0.00001 -0.00001 -0.00109 -0.00110 3.14062 D11 3.14152 0.00001 0.00000 0.00054 0.00054 -3.14112 D12 -0.00016 0.00001 0.00001 0.00132 0.00133 0.00117 D13 -0.00022 0.00001 0.00001 0.00198 0.00199 0.00177 D14 3.14147 0.00001 0.00001 0.00112 0.00112 -3.14060 D15 3.14149 0.00001 0.00001 0.00097 0.00098 -3.14072 D16 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.979678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.948884 -0.000030 2 6 0 -1.131929 0.135722 -0.000466 3 6 0 1.131929 0.135722 0.000779 4 8 0 -2.245586 0.576637 -0.000411 5 8 0 2.245586 0.576635 0.000150 6 6 0 -0.667821 -1.281388 0.000424 7 1 0 -1.360895 -2.112555 0.000737 8 6 0 0.667820 -1.281388 -0.000319 9 1 0 1.360894 -2.112556 -0.000860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393735 0.000000 3 C 1.393735 2.263859 0.000000 4 O 2.276230 1.197763 3.406173 0.000000 5 O 2.276230 3.406173 1.197763 4.491171 0.000000 6 C 2.328110 1.491174 2.290699 2.437540 3.455458 7 H 3.350290 2.259907 3.356922 2.830977 4.498717 8 C 2.328110 2.290699 1.491174 3.455458 2.437539 9 H 3.350290 3.356921 2.259907 4.498717 2.830977 6 7 8 9 6 C 0.000000 7 H 1.082216 0.000000 8 C 1.335641 2.192379 0.000000 9 H 2.192379 2.721789 1.082216 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.972001 -0.000031 2 6 0 -1.131929 0.158839 -0.000468 3 6 0 1.131929 0.158839 0.000778 4 8 0 -2.245586 0.599753 -0.000412 5 8 0 2.245586 0.599753 0.000149 6 6 0 -0.667820 -1.258271 0.000422 7 1 0 -1.360894 -2.089438 0.000736 8 6 0 0.667820 -1.258271 -0.000320 9 1 0 1.360894 -2.089438 -0.000861 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8435564 2.4473476 1.8026839 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3608851205 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "maletic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000071 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544265 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000073 -0.000045523 0.000040651 2 6 0.000022760 -0.000003439 0.000212927 3 6 -0.000022817 -0.000003459 -0.000334389 4 8 -0.000018598 0.000015659 -0.000063504 5 8 0.000018730 0.000015691 0.000107892 6 6 0.000042466 0.000019763 -0.000104266 7 1 -0.000005823 -0.000009196 -0.000025800 8 6 -0.000042472 0.000019706 0.000139413 9 1 0.000005826 -0.000009202 0.000027076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334389 RMS 0.000089263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089744 RMS 0.000037740 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.90D-07 DEPred=-1.98D-07 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.49D-03 DXMaxT set to 2.88D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00457 0.00565 0.00666 0.01024 Eigenvalues --- 0.03753 0.09088 0.10757 0.16000 0.22717 Eigenvalues --- 0.25000 0.27202 0.28899 0.31702 0.36858 Eigenvalues --- 0.37230 0.39970 0.40364 0.57093 0.80209 Eigenvalues --- 0.90339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.28868897D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30265 0.75882 -0.06147 Iteration 1 RMS(Cart)= 0.00061734 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00002 0.00010 -0.00019 -0.00008 2.63369 R2 2.63378 -0.00002 0.00010 -0.00019 -0.00009 2.63369 R3 2.26344 0.00002 0.00002 -0.00006 -0.00003 2.26341 R4 2.81791 -0.00001 -0.00020 0.00044 0.00024 2.81815 R5 2.26344 0.00002 0.00002 -0.00006 -0.00003 2.26341 R6 2.81791 -0.00001 -0.00020 0.00044 0.00024 2.81815 R7 2.04509 0.00001 0.00002 -0.00014 -0.00012 2.04497 R8 2.52400 -0.00003 0.00024 -0.00028 -0.00004 2.52395 R9 2.04509 0.00001 0.00002 -0.00014 -0.00012 2.04497 A1 1.89567 0.00002 0.00025 -0.00040 -0.00015 1.89552 A2 2.14165 0.00000 0.00012 0.00010 0.00022 2.14187 A3 1.87726 -0.00001 -0.00021 0.00037 0.00017 1.87743 A4 2.26427 0.00002 0.00009 -0.00048 -0.00039 2.26388 A5 2.14165 0.00000 0.00012 0.00011 0.00022 2.14187 A6 1.87726 -0.00001 -0.00021 0.00037 0.00017 1.87743 A7 2.26427 0.00002 0.00009 -0.00048 -0.00039 2.26388 A8 2.13005 0.00000 -0.00024 0.00036 0.00012 2.13017 A9 1.88729 0.00000 0.00008 -0.00017 -0.00009 1.88720 A10 2.26584 0.00000 0.00016 -0.00019 -0.00003 2.26582 A11 1.88729 0.00000 0.00008 -0.00017 -0.00009 1.88720 A12 2.13005 0.00000 -0.00024 0.00036 0.00012 2.13017 A13 2.26584 0.00000 0.00016 -0.00019 -0.00003 2.26582 D1 3.14083 0.00006 0.00060 0.00041 0.00101 -3.14134 D2 0.00022 -0.00001 -0.00016 -0.00022 -0.00039 -0.00017 D3 3.14046 0.00007 0.00090 0.00041 0.00132 -3.14141 D4 0.00082 -0.00005 -0.00066 -0.00023 -0.00089 -0.00007 D5 3.14111 0.00003 0.00038 0.00032 0.00070 -3.14138 D6 -0.00130 0.00006 0.00102 0.00065 0.00167 0.00037 D7 0.00059 -0.00005 -0.00046 -0.00037 -0.00083 -0.00024 D8 3.14137 -0.00001 0.00019 -0.00004 0.00014 3.14151 D9 -0.00167 0.00009 0.00133 0.00065 0.00198 0.00031 D10 3.14062 0.00005 0.00078 0.00033 0.00111 -3.14146 D11 -3.14112 -0.00004 -0.00038 -0.00006 -0.00044 -3.14156 D12 0.00117 -0.00008 -0.00094 -0.00038 -0.00131 -0.00014 D13 0.00177 -0.00009 -0.00140 -0.00078 -0.00218 -0.00041 D14 -3.14060 -0.00005 -0.00079 -0.00042 -0.00121 3.14138 D15 -3.14072 -0.00005 -0.00069 -0.00041 -0.00110 3.14136 D16 0.00010 -0.00001 -0.00008 -0.00006 -0.00014 -0.00004 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001970 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-5.232142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.949079 -0.000005 2 6 0 -1.131831 0.135857 0.000170 3 6 0 1.131831 0.135857 -0.000119 4 8 0 -2.245602 0.576433 0.000046 5 8 0 2.245602 0.576432 -0.000090 6 6 0 -0.667810 -1.281418 -0.000077 7 1 0 -1.360821 -2.112554 -0.000199 8 6 0 0.667808 -1.281418 0.000094 9 1 0 1.360819 -2.112555 0.000182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393690 0.000000 3 C 1.393690 2.263661 0.000000 4 O 2.276311 1.197745 3.406047 0.000000 5 O 2.276311 3.406047 1.197745 4.491204 0.000000 6 C 2.328323 1.491303 2.290714 2.437425 3.455368 7 H 3.350438 2.260042 3.356883 2.830810 4.498547 8 C 2.328323 2.290714 1.491303 3.455368 2.437425 9 H 3.350438 3.356883 2.260042 4.498547 2.830811 6 7 8 9 6 C 0.000000 7 H 1.082152 0.000000 8 C 1.335618 2.192287 0.000000 9 H 2.192287 2.721640 1.082152 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.972205 -0.000006 2 6 0 -1.131831 0.158983 0.000170 3 6 0 1.131831 0.158983 -0.000119 4 8 0 -2.245602 0.599558 0.000046 5 8 0 2.245602 0.599558 -0.000090 6 6 0 -0.667809 -1.258292 -0.000077 7 1 0 -1.360820 -2.089429 -0.000199 8 6 0 0.667809 -1.258292 0.000094 9 1 0 1.360820 -2.089429 0.000182 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434502 2.4473930 1.8027010 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3606277633 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "maletic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000079 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544560 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000020 -0.000065488 0.000006714 2 6 -0.000032161 -0.000143945 -0.000073344 3 6 0.000032176 -0.000143935 0.000053167 4 8 -0.000029446 0.000079659 0.000023434 5 8 0.000029411 0.000079649 -0.000016080 6 6 0.000085809 0.000128087 0.000030693 7 1 -0.000046937 -0.000031066 0.000006474 8 6 -0.000085808 0.000128102 -0.000024657 9 1 0.000046935 -0.000031061 -0.000006400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143945 RMS 0.000068526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101714 RMS 0.000041771 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.95D-07 DEPred=-5.23D-07 R= 5.63D-01 Trust test= 5.63D-01 RLast= 4.79D-03 DXMaxT set to 2.88D-01 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00457 0.00568 0.00673 0.01027 Eigenvalues --- 0.05776 0.08954 0.16000 0.18614 0.22717 Eigenvalues --- 0.25000 0.27224 0.28899 0.33657 0.36787 Eigenvalues --- 0.37230 0.39970 0.40086 0.54591 0.80209 Eigenvalues --- 0.87703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.32551346D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46129 0.14328 0.33390 0.06153 Iteration 1 RMS(Cart)= 0.00023878 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00001 0.00009 -0.00006 0.00002 2.63372 R2 2.63369 -0.00001 0.00009 -0.00006 0.00002 2.63372 R3 2.26341 0.00006 0.00005 0.00001 0.00005 2.26346 R4 2.81815 -0.00008 -0.00026 0.00001 -0.00025 2.81790 R5 2.26341 0.00006 0.00005 0.00001 0.00005 2.26346 R6 2.81815 -0.00008 -0.00026 0.00001 -0.00025 2.81790 R7 2.04497 0.00005 0.00014 0.00000 0.00014 2.04511 R8 2.52395 0.00001 0.00002 -0.00003 -0.00001 2.52394 R9 2.04497 0.00005 0.00014 0.00000 0.00014 2.04511 A1 1.89552 0.00007 0.00016 0.00005 0.00021 1.89573 A2 2.14187 -0.00004 -0.00026 0.00003 -0.00023 2.14165 A3 1.87743 -0.00006 -0.00018 -0.00003 -0.00020 1.87722 A4 2.26388 0.00010 0.00044 0.00000 0.00043 2.26432 A5 2.14187 -0.00004 -0.00026 0.00003 -0.00023 2.14165 A6 1.87743 -0.00006 -0.00018 -0.00003 -0.00020 1.87722 A7 2.26388 0.00010 0.00043 0.00000 0.00043 2.26432 A8 2.13017 -0.00003 -0.00017 0.00009 -0.00008 2.13008 A9 1.88720 0.00002 0.00010 0.00000 0.00010 1.88730 A10 2.26582 0.00000 0.00007 -0.00009 -0.00002 2.26580 A11 1.88720 0.00002 0.00010 0.00000 0.00010 1.88730 A12 2.13017 -0.00003 -0.00017 0.00009 -0.00008 2.13008 A13 2.26582 0.00000 0.00007 -0.00009 -0.00002 2.26580 D1 -3.14134 -0.00002 -0.00021 -0.00028 -0.00050 3.14134 D2 -0.00017 0.00001 0.00012 0.00041 0.00053 0.00036 D3 -3.14141 -0.00001 -0.00021 0.00018 -0.00004 -3.14144 D4 -0.00007 0.00000 0.00012 -0.00035 -0.00023 -0.00030 D5 -3.14138 -0.00001 -0.00017 -0.00035 -0.00052 3.14129 D6 0.00037 -0.00002 -0.00034 -0.00032 -0.00065 -0.00028 D7 -0.00024 0.00002 0.00019 0.00041 0.00060 0.00036 D8 3.14151 0.00001 0.00003 0.00044 0.00047 -3.14121 D9 0.00031 -0.00002 -0.00034 0.00015 -0.00019 0.00013 D10 -3.14146 -0.00001 -0.00017 0.00025 0.00008 -3.14137 D11 -3.14156 0.00000 0.00003 -0.00043 -0.00040 3.14122 D12 -0.00014 0.00001 0.00019 -0.00032 -0.00013 -0.00027 D13 -0.00041 0.00002 0.00040 0.00010 0.00050 0.00009 D14 3.14138 0.00001 0.00022 -0.00002 0.00020 3.14158 D15 3.14136 0.00001 0.00022 0.00014 0.00035 -3.14147 D16 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00002 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.430833D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3937 -DE/DX = 0.0 ! ! R3 R(2,4) 1.1977 -DE/DX = 0.0001 ! ! R4 R(2,6) 1.4913 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.1977 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.4913 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0822 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.3356 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0822 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.6054 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 122.7204 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5686 -DE/DX = -0.0001 ! ! A4 A(4,2,6) 129.711 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 122.7204 -DE/DX = 0.0 ! ! A6 A(1,3,8) 107.5686 -DE/DX = -0.0001 ! ! A7 A(5,3,8) 129.711 -DE/DX = 0.0001 ! ! A8 A(2,6,7) 122.0496 -DE/DX = 0.0 ! ! A9 A(2,6,8) 108.1287 -DE/DX = 0.0 ! ! A10 A(7,6,8) 129.8217 -DE/DX = 0.0 ! ! A11 A(3,8,6) 108.1287 -DE/DX = 0.0 ! ! A12 A(3,8,9) 122.0496 -DE/DX = 0.0 ! ! A13 A(6,8,9) 129.8217 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0142 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0098 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) -179.9893 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) -0.004 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0122 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.0215 -DE/DX = 0.0 ! ! D7 D(4,2,6,7) -0.014 -DE/DX = 0.0 ! ! D8 D(4,2,6,8) -180.0048 -DE/DX = 0.0 ! ! D9 D(1,3,8,6) 0.0179 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) -179.9922 -DE/DX = 0.0 ! ! D11 D(5,3,8,6) 180.0018 -DE/DX = 0.0 ! ! D12 D(5,3,8,9) -0.0083 -DE/DX = 0.0 ! ! D13 D(2,6,8,3) -0.0235 -DE/DX = 0.0 ! ! D14 D(2,6,8,9) 179.9877 -DE/DX = 0.0 ! ! D15 D(7,6,8,3) -180.0133 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) -0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.949079 -0.000005 2 6 0 -1.131831 0.135857 0.000170 3 6 0 1.131831 0.135857 -0.000119 4 8 0 -2.245602 0.576433 0.000046 5 8 0 2.245602 0.576432 -0.000090 6 6 0 -0.667810 -1.281418 -0.000077 7 1 0 -1.360821 -2.112554 -0.000199 8 6 0 0.667808 -1.281418 0.000094 9 1 0 1.360819 -2.112555 0.000182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393690 0.000000 3 C 1.393690 2.263661 0.000000 4 O 2.276311 1.197745 3.406047 0.000000 5 O 2.276311 3.406047 1.197745 4.491204 0.000000 6 C 2.328323 1.491303 2.290714 2.437425 3.455368 7 H 3.350438 2.260042 3.356883 2.830810 4.498547 8 C 2.328323 2.290714 1.491303 3.455368 2.437425 9 H 3.350438 3.356883 2.260042 4.498547 2.830811 6 7 8 9 6 C 0.000000 7 H 1.082152 0.000000 8 C 1.335618 2.192287 0.000000 9 H 2.192287 2.721640 1.082152 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 0.000000 0.972205 -0.000006 2 6 0 -1.131831 0.158983 0.000170 3 6 0 1.131831 0.158983 -0.000119 4 8 0 -2.245602 0.599558 0.000046 5 8 0 2.245602 0.599558 -0.000090 6 6 0 -0.667809 -1.258292 -0.000077 7 1 0 -1.360820 -2.089429 -0.000199 8 6 0 0.667809 -1.258292 0.000094 9 1 0 1.360820 -2.089429 0.000182 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434502 2.4473930 1.8027010 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22798 -19.18057 -19.18056 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25822 -10.25735 -1.15254 -1.08987 -1.05189 Alpha occ. eigenvalues -- -0.85816 -0.70967 -0.64291 -0.60602 -0.52410 Alpha occ. eigenvalues -- -0.50826 -0.48823 -0.47199 -0.45191 -0.42646 Alpha occ. eigenvalues -- -0.42017 -0.34704 -0.33136 -0.32672 -0.29928 Alpha virt. eigenvalues -- -0.11707 0.02377 0.05102 0.08981 0.12218 Alpha virt. eigenvalues -- 0.14146 0.18413 0.21125 0.27819 0.29624 Alpha virt. eigenvalues -- 0.38954 0.39433 0.46758 0.48049 0.49212 Alpha virt. eigenvalues -- 0.55424 0.55907 0.58269 0.59875 0.62343 Alpha virt. eigenvalues -- 0.63885 0.64863 0.74306 0.75739 0.79816 Alpha virt. eigenvalues -- 0.80607 0.84889 0.89714 0.92556 0.95127 Alpha virt. eigenvalues -- 0.96302 0.99206 1.01925 1.02251 1.07486 Alpha virt. eigenvalues -- 1.12092 1.12765 1.29043 1.31579 1.34269 Alpha virt. eigenvalues -- 1.35574 1.41031 1.46610 1.49180 1.50503 Alpha virt. eigenvalues -- 1.59364 1.70037 1.73201 1.73934 1.76518 Alpha virt. eigenvalues -- 1.76958 1.77833 1.78249 1.79960 1.90499 Alpha virt. eigenvalues -- 1.92707 1.97069 2.03892 2.05354 2.10200 Alpha virt. eigenvalues -- 2.22309 2.24740 2.27990 2.30522 2.49419 Alpha virt. eigenvalues -- 2.50518 2.59191 2.61025 2.61891 2.66445 Alpha virt. eigenvalues -- 2.73553 2.79879 2.90843 2.95317 3.00325 Alpha virt. eigenvalues -- 3.12298 3.20111 3.93490 3.97148 4.07769 Alpha virt. eigenvalues -- 4.31412 4.33427 4.42562 4.78287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316800 0.228957 0.228956 -0.062834 -0.062834 -0.097149 2 C 0.228957 4.302647 -0.038066 0.608653 -0.000114 0.337244 3 C 0.228956 -0.038066 4.302647 -0.000114 0.608653 -0.028215 4 O -0.062834 0.608653 -0.000114 7.933997 -0.000026 -0.069377 5 O -0.062834 -0.000114 0.608653 -0.000026 7.933997 0.004187 6 C -0.097149 0.337244 -0.028215 -0.069377 0.004187 5.221465 7 H 0.002358 -0.027267 0.004140 -0.000046 -0.000037 0.358034 8 C -0.097149 -0.028215 0.337244 0.004187 -0.069377 0.464266 9 H 0.002358 0.004140 -0.027267 -0.000037 -0.000046 -0.029655 7 8 9 1 O 0.002358 -0.097149 0.002358 2 C -0.027267 -0.028215 0.004140 3 C 0.004140 0.337244 -0.027267 4 O -0.000046 0.004187 -0.000037 5 O -0.000037 -0.069377 -0.000046 6 C 0.358034 0.464266 -0.029655 7 H 0.501431 -0.029655 -0.001870 8 C -0.029655 5.221465 0.358034 9 H -0.001870 0.358034 0.501431 Mulliken charges: 1 1 O -0.459462 2 C 0.612023 3 C 0.612023 4 O -0.414403 5 O -0.414403 6 C -0.160800 7 H 0.192912 8 C -0.160800 9 H 0.192912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459462 2 C 0.612023 3 C 0.612023 4 O -0.414403 5 O -0.414403 6 C 0.032112 8 C 0.032112 Electronic spatial extent (au): = 611.7027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0698 Z= 0.0002 Tot= 4.0698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9587 YY= -35.6248 ZZ= -36.7063 XY= 0.0000 XZ= 0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1954 YY= 4.1385 ZZ= 3.0569 XY= 0.0000 XZ= 0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4524 ZZZ= -0.0002 XYY= 0.0000 XXY= -11.1294 XXZ= 0.0004 XZZ= 0.0000 YZZ= 4.2865 YYZ= -0.0002 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7897 YYYY= -199.1493 ZZZZ= -31.0829 XXXY= 0.0000 XXXZ= 0.0115 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0066 ZZZY= 0.0007 XXYY= -108.4837 XXZZ= -80.8944 YYZZ= -43.5433 XXYZ= 0.0005 YYXZ= 0.0048 ZZXY= 0.0000 N-N= 2.743606277633D+02 E-N=-1.436265414382D+03 KE= 3.759867896712D+02 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d)\C4H2O3\YF1411\13-Feb-2014\ 0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\O, 0.0000001149,0.9490792843,-0.0000054717\C,-1.1318308569,0.1358574066,0 .0001704864\C,1.1318306059,0.1358566647,-0.0001191219\O,-2.2456018032, 0.5764330488,0.0000464507\O,2.2456018539,0.5764315985,-0.0000896331\C, -0.6678095512,-1.281417889,-0.0000772973\H,-1.3608210745,-2.1125539151 ,-0.0001987519\C,0.6678083742,-1.2814183497,0.0000943237\H,1.360819346 ,-2.1125548491,0.0001820151\\Version=EM64M-G09RevD.01\State=1-A\HF=-37 9.2895446\RMSD=2.515e-09\RMSF=6.853e-05\Dipole=-0.0000005,-1.6011971,0 .0000592\Quadrupole=-5.3496334,3.0768731,2.2727603,0.0000027,0.0003002 ,0.0001082\PG=C01 [X(C4H2O3)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 14 minutes 54.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 16:42:42 2014. of Gaussian 09 at Thu Feb 13 16:42:09 2014.