Entering Link 1 = C:\G09W\l1.exe PID= 3244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\MALEIC_ANHYDRIDE_631g2.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0. -0.97193 -0.00001 C -0.66781 1.25826 0.00005 C 0.66781 1.25826 -0.00002 H -1.36083 2.08949 0.00007 H 1.36083 2.08949 -0.00006 C -1.13194 -0.15882 0.00008 C 1.13194 -0.15882 -0.00003 O 2.24558 -0.59981 -0.00013 O -2.24558 -0.59981 0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3937 estimate D2E/DX2 ! ! R2 R(1,7) 1.3937 estimate D2E/DX2 ! ! R3 R(2,3) 1.3356 estimate D2E/DX2 ! ! R4 R(2,4) 1.0822 estimate D2E/DX2 ! ! R5 R(2,6) 1.4911 estimate D2E/DX2 ! ! R6 R(3,5) 1.0822 estimate D2E/DX2 ! ! R7 R(3,7) 1.4911 estimate D2E/DX2 ! ! R8 R(6,9) 1.1978 estimate D2E/DX2 ! ! R9 R(7,8) 1.1978 estimate D2E/DX2 ! ! A1 A(6,1,7) 108.6181 estimate D2E/DX2 ! ! A2 A(3,2,4) 129.8187 estimate D2E/DX2 ! ! A3 A(3,2,6) 108.1348 estimate D2E/DX2 ! ! A4 A(4,2,6) 122.0466 estimate D2E/DX2 ! ! A5 A(2,3,5) 129.8187 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.1348 estimate D2E/DX2 ! ! A7 A(5,3,7) 122.0466 estimate D2E/DX2 ! ! A8 A(1,6,2) 107.5562 estimate D2E/DX2 ! ! A9 A(1,6,9) 122.7061 estimate D2E/DX2 ! ! A10 A(2,6,9) 129.7377 estimate D2E/DX2 ! ! A11 A(1,7,3) 107.5562 estimate D2E/DX2 ! ! A12 A(1,7,8) 122.7061 estimate D2E/DX2 ! ! A13 A(3,7,8) 129.7377 estimate D2E/DX2 ! ! D1 D(7,1,6,2) 0.003 estimate D2E/DX2 ! ! D2 D(7,1,6,9) 179.9983 estimate D2E/DX2 ! ! D3 D(6,1,7,3) -0.003 estimate D2E/DX2 ! ! D4 D(6,1,7,8) -179.9986 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,2,3,7) -179.9999 estimate D2E/DX2 ! ! D7 D(6,2,3,5) 179.9999 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) -0.0019 estimate D2E/DX2 ! ! D10 D(3,2,6,9) -179.9967 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 179.998 estimate D2E/DX2 ! ! D12 D(4,2,6,9) 0.0032 estimate D2E/DX2 ! ! D13 D(2,3,7,1) 0.0018 estimate D2E/DX2 ! ! D14 D(2,3,7,8) 179.997 estimate D2E/DX2 ! ! D15 D(5,3,7,1) -179.998 estimate D2E/DX2 ! ! D16 D(5,3,7,8) -0.0029 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 -0.971925 -0.000014 2 6 0 -0.667812 1.258260 0.000047 3 6 0 0.667812 1.258260 -0.000016 4 1 0 -1.360829 2.089494 0.000073 5 1 0 1.360829 2.089494 -0.000056 6 6 0 -1.131936 -0.158817 0.000078 7 6 0 1.131936 -0.158817 -0.000030 8 8 0 2.245582 -0.599806 -0.000129 9 8 0 -2.245582 -0.599806 0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328024 0.000000 3 C 2.328024 1.335624 0.000000 4 H 3.350245 1.082230 2.192335 0.000000 5 H 3.350245 2.192335 1.082230 2.721658 0.000000 6 C 1.393709 1.491147 2.290677 2.259932 3.356900 7 C 1.393709 2.290677 1.491147 3.356900 2.259932 8 O 2.276205 3.455470 2.437574 4.498726 2.831099 9 O 2.276205 2.437574 3.455470 2.831099 4.498726 6 7 8 9 6 C 0.000000 7 C 2.263872 0.000000 8 O 3.406185 1.197781 0.000000 9 O 1.197781 3.406185 4.491164 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 0.971925 -0.000014 2 6 0 0.667812 -1.258260 0.000047 3 6 0 -0.667812 -1.258260 -0.000016 4 1 0 1.360829 -2.089494 0.000073 5 1 0 -1.360829 -2.089494 -0.000056 6 6 0 1.131936 0.158817 0.000078 7 6 0 -1.131936 0.158817 -0.000030 8 8 0 -2.245582 0.599806 -0.000129 9 8 0 2.245582 0.599806 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436240 2.4473573 1.8026937 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3623018960 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19032635. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289544695 A.U. after 13 cycles Convg = 0.7210D-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 -- -19.22792 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15252 -1.08985 -1.05186 Alpha occ. eigenvalues -- -0.85819 -0.70973 -0.64289 -0.60602 -0.52413 Alpha occ. eigenvalues -- -0.50825 -0.48822 -0.47198 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42010 -0.34701 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11713 0.02378 0.05104 0.08977 0.12216 Alpha virt. eigenvalues -- 0.14150 0.18412 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38959 0.39432 0.46757 0.48054 0.49208 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59878 0.62343 Alpha virt. eigenvalues -- 0.63886 0.64857 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84892 0.89713 0.92559 0.95137 Alpha virt. eigenvalues -- 0.96293 0.99206 1.01925 1.02251 1.07481 Alpha virt. eigenvalues -- 1.12097 1.12772 1.29044 1.31573 1.34268 Alpha virt. eigenvalues -- 1.35574 1.41025 1.46619 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59370 1.70041 1.73204 1.73932 1.76526 Alpha virt. eigenvalues -- 1.76960 1.77834 1.78250 1.79954 1.90510 Alpha virt. eigenvalues -- 1.92710 1.97068 2.03897 2.05351 2.10197 Alpha virt. eigenvalues -- 2.22312 2.24733 2.27979 2.30518 2.49426 Alpha virt. eigenvalues -- 2.50505 2.59196 2.61031 2.61890 2.66442 Alpha virt. eigenvalues -- 2.73552 2.79885 2.90844 2.95321 3.00334 Alpha virt. eigenvalues -- 3.12297 3.20111 3.93492 3.97150 4.07769 Alpha virt. eigenvalues -- 4.31384 4.33419 4.42570 4.78289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316888 -0.097190 -0.097190 0.002361 0.002361 0.229002 2 C -0.097190 5.221356 0.464452 0.358005 -0.029650 0.337189 3 C -0.097190 0.464452 5.221356 -0.029650 0.358005 -0.028201 4 H 0.002361 0.358005 -0.029650 0.501438 -0.001871 -0.027269 5 H 0.002361 -0.029650 0.358005 -0.001871 0.501438 0.004140 6 C 0.229002 0.337189 -0.028201 -0.027269 0.004140 4.302629 7 C 0.229002 -0.028201 0.337189 0.004140 -0.027269 -0.038049 8 O -0.062873 0.004180 -0.069350 -0.000037 -0.000043 -0.000110 9 O -0.062873 -0.069350 0.004180 -0.000043 -0.000037 0.608662 7 8 9 1 O 0.229002 -0.062873 -0.062873 2 C -0.028201 0.004180 -0.069350 3 C 0.337189 -0.069350 0.004180 4 H 0.004140 -0.000037 -0.000043 5 H -0.027269 -0.000043 -0.000037 6 C -0.038049 -0.000110 0.608662 7 C 4.302629 0.608662 -0.000110 8 O 0.608662 7.934000 -0.000026 9 O -0.000110 -0.000026 7.934000 Mulliken atomic charges: 1 1 O -0.459486 2 C -0.160790 3 C -0.160790 4 H 0.192926 5 H 0.192926 6 C 0.612009 7 C 0.612009 8 O -0.414402 9 O -0.414402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459486 2 C 0.032136 3 C 0.032136 6 C 0.612009 7 C 0.612009 8 O -0.414402 9 O -0.414402 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 611.7052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0716 Z= 0.0002 Tot= 4.0716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9570 YY= -35.6258 ZZ= -36.7062 XY= 0.0000 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1940 YY= 4.1372 ZZ= 3.0568 XY= 0.0000 XZ= -0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4523 ZZZ= -0.0003 XYY= 0.0000 XXY= -11.1328 XXZ= 0.0004 XZZ= 0.0000 YZZ= 4.2864 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7961 YYYY= -199.1485 ZZZZ= -31.0825 XXXY= 0.0000 XXXZ= -0.0143 YYYX= 0.0000 YYYZ= 0.0013 ZZZX= -0.0099 ZZZY= 0.0013 XXYY= -108.4869 XXZZ= -80.8959 YYZZ= -43.5431 XXYZ= 0.0007 YYXZ= -0.0030 ZZXY= 0.0000 N-N= 2.743623018960D+02 E-N=-1.436268897463D+03 KE= 3.759867450197D+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 0.000000001 0.000010550 0.000006761 2 6 0.000012728 0.000008953 0.000003420 3 6 -0.000012727 0.000008953 0.000003117 4 1 -0.000003027 -0.000001660 -0.000000116 5 1 0.000003027 -0.000001660 -0.000000117 6 6 -0.000002342 -0.000015520 -0.000010543 7 6 0.000002347 -0.000015523 -0.000009843 8 8 -0.000005074 0.000002954 0.000003522 9 8 0.000005068 0.000002952 0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015523 RMS 0.000007412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007742 RMS 0.000003546 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 --- 0.01100 0.01138 0.01378 0.01738 0.01935 Eigenvalues --- 0.02323 0.16000 0.16000 0.22734 0.24757 Eigenvalues --- 0.25000 0.25000 0.31666 0.33124 0.35726 Eigenvalues --- 0.35726 0.43895 0.45416 0.56105 1.05946 Eigenvalues --- 1.05946 RFO step: Lambda= 0.00000000D+00 EMin= 1.10035078D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00001 0.00000 -0.00002 -0.00002 2.63371 R2 2.63373 -0.00001 0.00000 -0.00002 -0.00002 2.63371 R3 2.52396 -0.00001 0.00000 -0.00001 -0.00001 2.52395 R4 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R5 2.81786 0.00001 0.00000 0.00002 0.00002 2.81788 R6 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R7 2.81786 0.00001 0.00000 0.00002 0.00002 2.81788 R8 2.26348 -0.00001 0.00000 -0.00001 -0.00001 2.26347 R9 2.26348 -0.00001 0.00000 -0.00001 -0.00001 2.26347 A1 1.89574 0.00000 0.00000 0.00001 0.00001 1.89575 A2 2.26576 0.00000 0.00000 0.00002 0.00002 2.26579 A3 1.88731 0.00000 0.00000 0.00000 0.00000 1.88730 A4 2.13011 0.00000 0.00000 -0.00002 -0.00002 2.13009 A5 2.26576 0.00000 0.00000 0.00002 0.00002 2.26579 A6 1.88731 0.00000 0.00000 0.00000 0.00000 1.88730 A7 2.13011 0.00000 0.00000 -0.00002 -0.00002 2.13009 A8 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A9 2.14163 0.00000 0.00000 0.00000 0.00000 2.14163 A10 2.26435 0.00000 0.00000 0.00000 0.00000 2.26435 A11 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A12 2.14163 0.00000 0.00000 0.00000 0.00000 2.14163 A13 2.26435 0.00000 0.00000 0.00000 0.00000 2.26435 D1 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 D2 3.14156 0.00000 0.00000 0.00013 0.00013 -3.14149 D3 -0.00005 0.00000 0.00000 0.00025 0.00025 0.00020 D4 -3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14150 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00012 D10 -3.14154 0.00000 0.00000 -0.00026 -0.00026 3.14139 D11 3.14156 0.00000 0.00000 0.00017 0.00017 -3.14146 D12 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D13 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D14 3.14154 0.00000 0.00000 0.00025 0.00025 -3.14140 D15 -3.14156 0.00000 0.00000 -0.00016 -0.00016 3.14146 D16 -0.00005 0.00000 0.00000 0.00023 0.00023 0.00018 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-3.473422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3937 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4911 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1978 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1978 -DE/DX = 0.0 ! ! A1 A(6,1,7) 108.6181 -DE/DX = 0.0 ! ! A2 A(3,2,4) 129.8187 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.1348 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.0466 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8187 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.1348 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.0466 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5562 -DE/DX = 0.0 ! ! A9 A(1,6,9) 122.7061 -DE/DX = 0.0 ! ! A10 A(2,6,9) 129.7377 -DE/DX = 0.0 ! ! A11 A(1,7,3) 107.5562 -DE/DX = 0.0 ! ! A12 A(1,7,8) 122.7061 -DE/DX = 0.0 ! ! A13 A(3,7,8) 129.7377 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.003 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -180.0017 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) -0.003 -DE/DX = 0.0 ! ! D4 D(6,1,7,8) 180.0014 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 180.0001 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -180.0001 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) -0.0019 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) 180.0033 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -180.002 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) 0.0032 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) 0.0018 -DE/DX = 0.0 ! ! D14 D(2,3,7,8) -180.003 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) 180.002 -DE/DX = 0.0 ! ! D16 D(5,3,7,8) -0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971925 -0.000014 2 6 0 -0.667812 1.258260 0.000047 3 6 0 0.667812 1.258260 -0.000016 4 1 0 -1.360829 2.089494 0.000073 5 1 0 1.360829 2.089494 -0.000056 6 6 0 -1.131936 -0.158817 0.000078 7 6 0 1.131936 -0.158817 -0.000030 8 8 0 2.245582 -0.599806 -0.000129 9 8 0 -2.245582 -0.599806 0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328024 0.000000 3 C 2.328024 1.335624 0.000000 4 H 3.350245 1.082230 2.192335 0.000000 5 H 3.350245 2.192335 1.082230 2.721658 0.000000 6 C 1.393709 1.491147 2.290677 2.259932 3.356900 7 C 1.393709 2.290677 1.491147 3.356900 2.259932 8 O 2.276205 3.455470 2.437574 4.498726 2.831099 9 O 2.276205 2.437574 3.455470 2.831099 4.498726 6 7 8 9 6 C 0.000000 7 C 2.263872 0.000000 8 O 3.406185 1.197781 0.000000 9 O 1.197781 3.406185 4.491164 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 0.971925 -0.000014 2 6 0 0.667812 -1.258260 0.000047 3 6 0 -0.667812 -1.258260 -0.000016 4 1 0 1.360829 -2.089494 0.000073 5 1 0 -1.360829 -2.089494 -0.000056 6 6 0 1.131936 0.158817 0.000078 7 6 0 -1.131936 0.158817 -0.000030 8 8 0 -2.245582 0.599806 -0.000129 9 8 0 2.245582 0.599806 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436240 2.4473573 1.8026937 1|1|UNPC-CHWS-268|FOpt|RB3LYP|6-31G(d)|C4H2O3|MF2310|15-Mar-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|O,-0.00 00000011,-0.971925,-0.000014|C,-0.667812,1.25826,0.000047|C,0.667812,1 .25826,-0.000016|H,-1.360829,2.089494,0.000073|H,1.360829,2.089494,-0. 000056|C,-1.131936,-0.158817,0.000078|C,1.131936,-0.158817,-0.00003|O, 2.245582,-0.599806,-0.000129|O,-2.245582,-0.599806,0.000081||Version=E M64W-G09RevC.01|State=1-A|HF=-379.2895447|RMSD=7.210e-009|RMSF=7.412e- 006|Dipole=0.,1.6018885,0.0000699|Quadrupole=-5.3485634,3.075914,2.272 6494,0.,0.0003517,-0.000091|PG=C01 [X(C4H2O3)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:40:42 2013.