Entering Link 1 = C:\G09W\l1.exe PID= 864. 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 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\maleic_anhydride\maleic_anhydri de_opt.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; -------------------- maleic_anhydride_opt -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.04503 -0.3522 -0.00001 C 1.46694 -0.31215 0. C 1.84784 0.96214 0. C 0.60511 1.82423 -0.0001 O -0.46407 0.95847 -0.00023 H 2.13146 -1.17085 0.0001 H 2.87443 1.31564 -0.00001 O -0.93605 -1.2289 -0.00002 O 0.34086 3.04597 -0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5125 estimate D2E/DX2 ! ! R2 R(1,5) 1.376 estimate D2E/DX2 ! ! R3 R(1,8) 1.25 estimate D2E/DX2 ! ! R4 R(2,3) 1.33 estimate D2E/DX2 ! ! R5 R(2,6) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.5125 estimate D2E/DX2 ! ! R7 R(3,7) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3758 estimate D2E/DX2 ! ! R9 R(4,9) 1.25 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.2123 estimate D2E/DX2 ! ! A2 A(2,1,8) 136.9819 estimate D2E/DX2 ! ! A3 A(5,1,8) 116.8057 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1593 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2176 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.623 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.1074 estimate D2E/DX2 ! ! A8 A(2,3,7) 125.6426 estimate D2E/DX2 ! ! A9 A(4,3,7) 126.25 estimate D2E/DX2 ! ! A10 A(3,4,5) 106.2526 estimate D2E/DX2 ! ! A11 A(3,4,9) 136.9538 estimate D2E/DX2 ! ! A12 A(5,4,9) 116.7936 estimate D2E/DX2 ! ! A13 A(1,5,4) 111.2683 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0098 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9972 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9993 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0077 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0121 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 179.996 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.004 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9997 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0073 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0032 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9987 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9925 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -0.003 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0098 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9937 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 6 0 -0.045028 -0.352205 -0.000005 2 6 0 1.466945 -0.312150 -0.000005 3 6 0 1.847840 0.962142 -0.000001 4 6 0 0.605115 1.824226 -0.000098 5 8 0 -0.464071 0.958472 -0.000227 6 1 0 2.131463 -1.170846 0.000100 7 1 0 2.874427 1.315640 -0.000005 8 8 0 -0.936047 -1.228895 -0.000018 9 8 0 0.340860 3.045975 -0.000156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512503 0.000000 3 C 2.304443 1.330000 0.000000 4 C 2.271462 2.303661 1.512467 0.000000 5 O 1.376035 2.311558 2.311914 1.375750 0.000000 6 H 2.325357 1.085791 2.151761 3.361576 3.357200 7 H 3.362280 2.151907 1.085745 2.325605 3.357550 8 O 1.250000 2.571923 3.542692 3.420048 2.237708 9 O 3.420020 3.541902 2.571643 1.250000 2.237316 6 7 8 9 6 H 0.000000 7 H 2.595112 0.000000 8 O 3.068059 4.581961 0.000000 9 O 4.581248 3.068065 4.461503 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 6 0 1.135880 -0.120448 0.000070 2 6 0 0.664568 1.316748 0.000070 3 6 0 -0.665432 1.316818 0.000074 4 6 0 -1.135582 -0.120720 -0.000023 5 8 0 0.000070 -0.897241 -0.000152 6 1 0 1.297033 2.199318 0.000175 7 1 0 -1.298079 2.199201 0.000070 8 8 0 2.230994 -0.723130 0.000058 9 8 0 -2.230509 -0.723742 -0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2286645 2.4754828 1.7714489 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 271.5402536383 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) = -379.273975636 A.U. after 14 cycles Convg = 0.4170D-08 -V/T = 2.0097 ********************************************************************** 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 -- -19.23266 -19.18016 -19.18006 -10.36319 -10.36312 Alpha occ. eigenvalues -- -10.26904 -10.26813 -1.15897 -1.06088 -1.02628 Alpha occ. eigenvalues -- -0.86410 -0.71899 -0.64391 -0.61672 -0.52308 Alpha occ. eigenvalues -- -0.50811 -0.48852 -0.46581 -0.44832 -0.41516 Alpha occ. eigenvalues -- -0.40863 -0.34834 -0.32741 -0.32545 -0.29372 Alpha virt. eigenvalues -- -0.12793 0.00998 0.03905 0.07933 0.11564 Alpha virt. eigenvalues -- 0.13087 0.17266 0.20512 0.25862 0.27388 Alpha virt. eigenvalues -- 0.36899 0.39829 0.46448 0.47840 0.48358 Alpha virt. eigenvalues -- 0.55166 0.55733 0.57481 0.58532 0.59024 Alpha virt. eigenvalues -- 0.61303 0.64189 0.74684 0.75871 0.79000 Alpha virt. eigenvalues -- 0.79854 0.85615 0.89027 0.93393 0.94223 Alpha virt. eigenvalues -- 0.96816 0.97461 1.01875 1.02903 1.03895 Alpha virt. eigenvalues -- 1.10961 1.13512 1.28727 1.29686 1.32305 Alpha virt. eigenvalues -- 1.34965 1.38930 1.45337 1.46793 1.47353 Alpha virt. eigenvalues -- 1.56582 1.70300 1.70425 1.74047 1.74503 Alpha virt. eigenvalues -- 1.77124 1.79061 1.79396 1.81131 1.92034 Alpha virt. eigenvalues -- 1.92713 1.94584 2.00925 2.04731 2.06452 Alpha virt. eigenvalues -- 2.21524 2.21959 2.25336 2.25397 2.44272 Alpha virt. eigenvalues -- 2.48046 2.55485 2.59576 2.60806 2.61193 Alpha virt. eigenvalues -- 2.71428 2.71854 2.83049 2.91616 2.98484 Alpha virt. eigenvalues -- 3.09400 3.15918 3.93017 3.94825 4.04857 Alpha virt. eigenvalues -- 4.19066 4.28897 4.40116 4.75287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.367472 0.314820 -0.023908 -0.039282 0.237045 -0.024579 2 C 0.314820 5.185842 0.495748 -0.023929 -0.092490 0.360599 3 C -0.023908 0.495748 5.185654 0.314798 -0.092498 -0.033440 4 C -0.039282 -0.023929 0.314798 4.367458 0.237225 0.003947 5 O 0.237045 -0.092490 -0.092498 0.237225 8.265047 0.002220 6 H -0.024579 0.360599 -0.033440 0.003947 0.002220 0.494729 7 H 0.003941 -0.033438 0.360670 -0.024563 0.002215 -0.002187 8 O 0.569801 -0.058160 0.002686 0.000771 -0.074958 -0.000087 9 O 0.000778 0.002686 -0.058201 0.569787 -0.075036 -0.000025 7 8 9 1 C 0.003941 0.569801 0.000778 2 C -0.033438 -0.058160 0.002686 3 C 0.360670 0.002686 -0.058201 4 C -0.024563 0.000771 0.569787 5 O 0.002215 -0.074958 -0.075036 6 H -0.002187 -0.000087 -0.000025 7 H 0.494579 -0.000024 -0.000090 8 O -0.000024 7.996704 -0.000030 9 O -0.000090 -0.000030 7.996896 Mulliken atomic charges: 1 1 C 0.593912 2 C -0.151677 3 C -0.151508 4 C 0.593789 5 O -0.408769 6 H 0.198823 7 H 0.198899 8 O -0.436703 9 O -0.436765 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.593912 2 C 0.047146 3 C 0.047391 4 C 0.593789 5 O -0.408769 8 O -0.436703 9 O -0.436765 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 622.0547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.7400 Z= 0.0004 Tot= 4.7400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6736 YY= -35.2352 ZZ= -36.9376 XY= -0.0057 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7248 YY= 4.7136 ZZ= 3.0112 XY= -0.0057 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= 6.8077 ZZZ= -0.0009 XYY= -0.0032 XXY= 12.5465 XXZ= -0.0002 XZZ= 0.0012 YZZ= -4.4846 YYZ= 0.0008 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.0878 YYYY= -209.6432 ZZZZ= -31.4479 XXXY= -0.0224 XXXZ= -0.0094 YYYX= -0.0203 YYYZ= -0.0046 ZZZX= -0.0065 ZZZY= -0.0067 XXYY= -112.8125 XXZZ= -81.0860 YYZZ= -46.7367 XXYZ= -0.0015 YYXZ= -0.0018 ZZXY= 0.0008 N-N= 2.715402536383D+02 E-N=-1.430315720579D+03 KE= 3.756179249259D+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 6 -0.054911742 -0.039205013 -0.000026133 2 6 -0.011707398 -0.014870627 0.000015448 3 6 -0.001950783 0.018723893 -0.000003981 4 6 -0.024312278 0.063144409 -0.000014199 5 8 0.000371130 -0.000263700 0.000013865 6 1 -0.006063682 -0.001464354 -0.000002628 7 1 -0.004255705 0.004556779 0.000001879 8 8 0.067163800 0.037352577 0.000008804 9 8 0.035666659 -0.067973964 0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.067973964 RMS 0.028362718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074072671 RMS 0.019326226 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00843 0.00911 0.01305 0.01608 0.01896 Eigenvalues --- 0.02211 0.16000 0.16000 0.22718 0.24777 Eigenvalues --- 0.25000 0.25000 0.29890 0.30954 0.35304 Eigenvalues --- 0.35309 0.46452 0.48432 0.57503 0.83237 Eigenvalues --- 0.83237 RFO step: Lambda=-2.41078726D-02 EMin= 8.42796039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06010112 RMS(Int)= 0.00272366 Iteration 2 RMS(Cart)= 0.00305965 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00001048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85822 -0.01546 0.00000 -0.04640 -0.04641 2.81181 R2 2.60033 0.00803 0.00000 0.01579 0.01581 2.61614 R3 2.36216 -0.07407 0.00000 -0.08649 -0.08649 2.27567 R4 2.51334 0.00914 0.00000 0.01433 0.01431 2.52765 R5 2.05185 -0.00255 0.00000 -0.00677 -0.00677 2.04508 R6 2.85815 -0.01541 0.00000 -0.04623 -0.04624 2.81191 R7 2.05176 -0.00254 0.00000 -0.00673 -0.00673 2.04503 R8 2.59979 0.00813 0.00000 0.01598 0.01599 2.61579 R9 2.36216 -0.07398 0.00000 -0.08637 -0.08637 2.27578 A1 1.85375 0.00217 0.00000 0.00823 0.00824 1.86200 A2 2.39079 -0.02528 0.00000 -0.09236 -0.09237 2.29842 A3 2.03864 0.02310 0.00000 0.08413 0.08412 2.12277 A4 1.88774 0.00081 0.00000 0.00166 0.00164 1.88938 A5 2.20291 -0.00625 0.00000 -0.03255 -0.03254 2.17038 A6 2.19254 0.00543 0.00000 0.03088 0.03090 2.22343 A7 1.88683 0.00102 0.00000 0.00251 0.00249 1.88932 A8 2.19288 0.00533 0.00000 0.03047 0.03048 2.22336 A9 2.20348 -0.00635 0.00000 -0.03298 -0.03297 2.17050 A10 1.85446 0.00200 0.00000 0.00762 0.00762 1.86208 A11 2.39030 -0.02520 0.00000 -0.09210 -0.09210 2.29819 A12 2.03843 0.02320 0.00000 0.08448 0.08448 2.12291 A13 1.94200 -0.00601 0.00000 -0.02003 -0.02000 1.92200 D1 0.00017 -0.00001 0.00000 -0.00015 -0.00016 0.00001 D2 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14154 D3 3.14158 0.00001 0.00000 0.00013 0.00012 -3.14148 D4 -0.00013 0.00001 0.00000 0.00019 0.00018 0.00005 D5 -0.00021 0.00001 0.00000 0.00018 0.00019 -0.00002 D6 3.14152 0.00000 0.00000 -0.00002 -0.00004 3.14149 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D9 -3.14154 0.00000 0.00000 0.00002 0.00001 -3.14153 D10 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00008 D11 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D12 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D13 3.14146 0.00000 0.00000 0.00010 0.00010 3.14156 D14 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D15 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D16 -3.14148 0.00000 0.00000 -0.00004 -0.00003 -3.14152 Item Value Threshold Converged? Maximum Force 0.074073 0.000450 NO RMS Force 0.019326 0.000300 NO Maximum Displacement 0.211330 0.001800 NO RMS Displacement 0.059360 0.001200 NO Predicted change in Energy=-1.272680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054146 -0.348390 -0.000084 2 6 0 1.433202 -0.306192 0.000001 3 6 0 1.815962 0.975447 -0.000029 4 6 0 0.595254 1.826335 -0.000136 5 8 0 -0.489060 0.965920 -0.000180 6 1 0 2.068981 -1.181955 0.000131 7 1 0 2.827874 1.359048 -0.000001 8 8 0 -0.829253 -1.270013 0.000009 9 8 0 0.452692 3.022159 -0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487947 0.000000 3 C 2.291255 1.337573 0.000000 4 C 2.269615 2.291249 1.487997 0.000000 5 O 1.384400 2.305072 2.305041 1.384214 0.000000 6 H 2.280899 1.082209 2.172188 3.349877 3.340201 7 H 3.349834 2.172126 1.082181 2.280997 3.340149 8 O 1.204234 2.459198 3.469763 3.408312 2.261665 9 O 3.408444 3.469772 2.459174 1.204293 2.261640 6 7 8 9 6 H 0.000000 7 H 2.651908 0.000000 8 O 2.899572 4.504058 0.000000 9 O 4.504106 2.899557 4.479523 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 6 0 1.134851 -0.149934 -0.000009 2 6 0 0.668792 1.263139 0.000076 3 6 0 -0.668781 1.263134 0.000046 4 6 0 -1.134764 -0.150018 -0.000061 5 8 0 -0.000040 -0.942767 -0.000106 6 1 0 1.325994 2.122942 0.000206 7 1 0 -1.325913 2.122956 0.000074 8 8 0 2.239740 -0.628891 0.000083 9 8 0 -2.239783 -0.628820 -0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7742003 2.4573122 1.8032067 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 274.5100639332 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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) = -379.288614731 A.U. after 13 cycles Convg = 0.5463D-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 6 -0.007905659 -0.006885335 0.000010593 2 6 0.004085000 -0.000145101 0.000001175 3 6 0.003454299 -0.002139366 -0.000003933 4 6 -0.002758572 0.010195082 0.000004116 5 8 -0.009258353 0.002720657 -0.000003808 6 1 -0.002536897 -0.001884739 -0.000002236 7 1 -0.001073459 0.002982180 0.000001747 8 8 0.010162768 0.004846151 -0.000005101 9 8 0.005830873 -0.009689528 -0.000002553 ------------------------------------------------------------------- Cartesian Forces: Max 0.010195082 RMS 0.004801544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010311648 RMS 0.003606866 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.27D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0882D-01 Trust test= 1.15D+00 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00913 0.00978 0.01309 0.01628 0.01921 Eigenvalues --- 0.02249 0.15410 0.16000 0.22495 0.22726 Eigenvalues --- 0.25000 0.25500 0.29892 0.31901 0.35306 Eigenvalues --- 0.35329 0.45967 0.48394 0.57499 0.79540 Eigenvalues --- 0.83237 RFO step: Lambda=-6.89571819D-04 EMin= 9.13343816D-03 Quartic linear search produced a step of 0.18634. Iteration 1 RMS(Cart)= 0.01798420 RMS(Int)= 0.00024336 Iteration 2 RMS(Cart)= 0.00028585 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81181 0.00136 -0.00865 0.01434 0.00568 2.81750 R2 2.61614 0.00540 0.00295 0.01053 0.01351 2.62964 R3 2.27567 -0.01025 -0.01612 0.00065 -0.01546 2.26021 R4 2.52765 -0.00042 0.00267 -0.00415 -0.00152 2.52613 R5 2.04508 0.00003 -0.00126 0.00148 0.00022 2.04529 R6 2.81191 0.00134 -0.00862 0.01425 0.00563 2.81753 R7 2.04503 0.00005 -0.00125 0.00153 0.00028 2.04530 R8 2.61579 0.00546 0.00298 0.01061 0.01362 2.62941 R9 2.27578 -0.01031 -0.01610 0.00055 -0.01555 2.26023 A1 1.86200 0.00314 0.00154 0.01381 0.01536 1.87736 A2 2.29842 -0.00687 -0.01721 -0.01271 -0.02993 2.26849 A3 2.12277 0.00373 0.01568 -0.00110 0.01456 2.13733 A4 1.88938 -0.00011 0.00031 -0.00341 -0.00316 1.88622 A5 2.17038 -0.00317 -0.00606 -0.01415 -0.02018 2.15019 A6 2.22343 0.00329 0.00576 0.01756 0.02334 2.24677 A7 1.88932 -0.00011 0.00046 -0.00355 -0.00314 1.88618 A8 2.22336 0.00329 0.00568 0.01769 0.02340 2.24676 A9 2.17050 -0.00319 -0.00614 -0.01414 -0.02026 2.15025 A10 1.86208 0.00313 0.00142 0.01391 0.01535 1.87743 A11 2.29819 -0.00685 -0.01716 -0.01266 -0.02983 2.26836 A12 2.12291 0.00372 0.01574 -0.00125 0.01449 2.13740 A13 1.92200 -0.00606 -0.00373 -0.02076 -0.02441 1.89759 D1 0.00001 0.00000 -0.00003 0.00032 0.00029 0.00031 D2 3.14154 0.00000 -0.00002 0.00032 0.00030 -3.14134 D3 -3.14148 0.00000 0.00002 -0.00060 -0.00057 3.14114 D4 0.00005 0.00000 0.00003 -0.00060 -0.00056 -0.00051 D5 -0.00002 0.00000 0.00004 -0.00042 -0.00038 -0.00040 D6 3.14149 0.00000 -0.00001 0.00039 0.00040 -3.14130 D7 0.00000 0.00000 0.00001 -0.00010 -0.00009 -0.00009 D8 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -3.14153 0.00000 0.00000 -0.00011 -0.00010 3.14156 D10 0.00008 0.00000 -0.00001 -0.00003 -0.00003 0.00005 D11 -0.00001 0.00000 0.00001 -0.00015 -0.00014 -0.00015 D12 3.14152 0.00000 -0.00002 0.00041 0.00038 -3.14128 D13 3.14156 0.00000 0.00002 -0.00022 -0.00020 3.14136 D14 -0.00009 0.00000 -0.00001 0.00033 0.00032 0.00023 D15 0.00002 0.00000 -0.00003 0.00035 0.00033 0.00035 D16 -3.14152 0.00000 -0.00001 -0.00013 -0.00015 3.14152 Item Value Threshold Converged? Maximum Force 0.010312 0.000450 NO RMS Force 0.003607 0.000300 NO Maximum Displacement 0.052989 0.001800 NO RMS Displacement 0.017956 0.001200 NO Predicted change in Energy=-8.400862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056644 -0.343534 0.000175 2 6 0 1.433837 -0.305969 0.000049 3 6 0 1.816377 0.974896 0.000028 4 6 0 0.590562 1.823651 0.000010 5 8 0 -0.509881 0.972134 -0.000183 6 1 0 2.049061 -1.196431 0.000038 7 1 0 2.819176 1.382115 -0.000050 8 8 0 -0.801717 -1.279164 -0.000187 9 8 0 0.480732 3.014661 -0.000294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490955 0.000000 3 C 2.290516 1.336769 0.000000 4 C 2.261761 2.290500 1.490974 0.000000 5 O 1.391548 2.326281 2.326259 1.391422 0.000000 6 H 2.271878 1.082323 2.183759 3.353821 3.354230 7 H 3.353834 2.183756 1.082328 2.271931 3.354206 8 O 1.196051 2.438199 3.454736 3.400868 2.270134 9 O 3.400919 3.454706 2.438152 1.196064 2.270073 6 7 8 9 6 H 0.000000 7 H 2.691092 0.000000 8 O 2.851978 4.493692 0.000000 9 O 4.493657 2.851934 4.481251 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 6 0 1.130908 -0.158141 0.000251 2 6 0 0.668373 1.259254 0.000125 3 6 0 -0.668396 1.259241 0.000103 4 6 0 -1.130853 -0.158200 0.000085 5 8 0 -0.000028 -0.968935 -0.000107 6 1 0 1.345531 2.103577 0.000113 7 1 0 -1.345561 2.103563 0.000025 8 8 0 2.240630 -0.604297 -0.000112 9 8 0 -2.240621 -0.604276 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8204340 2.4572771 1.8064474 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 274.5932629864 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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) = -379.289446039 A.U. after 12 cycles Convg = 0.3880D-08 -V/T = 2.0087 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 6 0.001379260 0.000356420 -0.000092833 2 6 0.001480412 0.002161150 0.000033470 3 6 0.000041144 -0.002628342 0.000012315 4 6 0.001004142 -0.001019056 -0.000049158 5 8 -0.000503864 0.000113607 0.000047757 6 1 -0.001541749 -0.000936644 -0.000000404 7 1 -0.000780395 0.001629434 -0.000000998 8 8 -0.001532594 -0.003176790 0.000032688 9 8 0.000453644 0.003500221 0.000017163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500221 RMS 0.001354656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003443772 RMS 0.001128388 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-04 DEPred=-8.40D-04 R= 9.90D-01 SS= 1.41D+00 RLast= 7.82D-02 DXNew= 8.4853D-01 2.3472D-01 Trust test= 9.90D-01 RLast= 7.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.00994 0.01311 0.01626 0.01940 Eigenvalues --- 0.02276 0.12522 0.16000 0.22728 0.24199 Eigenvalues --- 0.25000 0.26297 0.29883 0.31840 0.35306 Eigenvalues --- 0.35328 0.44554 0.48340 0.57501 0.83237 Eigenvalues --- 0.95796 RFO step: Lambda=-1.54617374D-04 EMin= 9.35443183D-03 Quartic linear search produced a step of 0.09164. Iteration 1 RMS(Cart)= 0.00775415 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81750 -0.00009 0.00052 -0.00085 -0.00033 2.81717 R2 2.62964 0.00159 0.00124 0.00363 0.00487 2.63451 R3 2.26021 0.00344 -0.00142 0.00395 0.00253 2.26274 R4 2.52613 -0.00019 -0.00014 -0.00047 -0.00061 2.52552 R5 2.04529 -0.00011 0.00002 -0.00037 -0.00035 2.04494 R6 2.81753 -0.00010 0.00052 -0.00085 -0.00033 2.81720 R7 2.04530 -0.00011 0.00003 -0.00038 -0.00036 2.04494 R8 2.62941 0.00163 0.00125 0.00371 0.00497 2.63437 R9 2.26023 0.00344 -0.00142 0.00396 0.00253 2.26277 A1 1.87736 -0.00072 0.00141 -0.00312 -0.00172 1.87564 A2 2.26849 -0.00052 -0.00274 -0.00245 -0.00520 2.26330 A3 2.13733 0.00124 0.00133 0.00558 0.00691 2.14424 A4 1.88622 0.00060 -0.00029 0.00195 0.00166 1.88788 A5 2.15019 -0.00214 -0.00185 -0.01319 -0.01504 2.13516 A6 2.24677 0.00154 0.00214 0.01124 0.01338 2.26015 A7 1.88618 0.00061 -0.00029 0.00200 0.00170 1.88788 A8 2.24676 0.00154 0.00214 0.01123 0.01338 2.26014 A9 2.15025 -0.00215 -0.00186 -0.01323 -0.01508 2.13517 A10 1.87743 -0.00073 0.00141 -0.00317 -0.00177 1.87566 A11 2.26836 -0.00051 -0.00273 -0.00239 -0.00513 2.26323 A12 2.13740 0.00124 0.00133 0.00557 0.00690 2.14429 A13 1.89759 0.00024 -0.00224 0.00235 0.00012 1.89772 D1 0.00031 -0.00002 0.00003 -0.00155 -0.00152 -0.00121 D2 -3.14134 -0.00002 0.00003 -0.00144 -0.00141 3.14043 D3 3.14114 0.00002 -0.00005 0.00260 0.00254 -3.13951 D4 -0.00051 0.00002 -0.00005 0.00270 0.00264 0.00213 D5 -0.00040 0.00002 -0.00004 0.00211 0.00208 0.00168 D6 -3.14130 -0.00001 0.00004 -0.00165 -0.00163 3.14025 D7 -0.00009 0.00001 -0.00001 0.00038 0.00037 0.00028 D8 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D9 3.14156 0.00000 -0.00001 0.00027 0.00026 -3.14137 D10 0.00005 0.00000 0.00000 -0.00006 -0.00007 -0.00001 D11 -0.00015 0.00001 -0.00001 0.00090 0.00090 0.00074 D12 -3.14128 -0.00002 0.00004 -0.00190 -0.00186 3.14004 D13 3.14136 0.00001 -0.00002 0.00122 0.00119 -3.14063 D14 0.00023 -0.00001 0.00003 -0.00159 -0.00156 -0.00133 D15 0.00035 -0.00002 0.00003 -0.00189 -0.00186 -0.00151 D16 3.14152 0.00000 -0.00001 0.00066 0.00066 -3.14101 Item Value Threshold Converged? Maximum Force 0.003444 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.024778 0.001800 NO RMS Displacement 0.007754 0.001200 NO Predicted change in Energy=-8.368291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056247 -0.345896 -0.001023 2 6 0 1.433997 -0.305858 -0.000136 3 6 0 1.816436 0.974699 -0.000223 4 6 0 0.592210 1.825434 -0.000769 5 8 0 -0.510251 0.972232 -0.000007 6 1 0 2.037154 -1.204313 0.000399 7 1 0 2.813521 1.395227 0.000237 8 8 0 -0.795715 -1.287667 0.000682 9 8 0 0.490400 3.018501 0.000426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490782 0.000000 3 C 2.291488 1.336446 0.000000 4 C 2.266092 2.291508 1.490798 0.000000 5 O 1.394125 2.326717 2.326689 1.394050 0.000000 6 H 2.262567 1.082137 2.190163 3.356669 3.350615 7 H 3.356647 2.190155 1.082138 2.262587 3.350580 8 O 1.197392 2.436301 3.455667 3.408479 2.277857 9 O 3.408518 3.455682 2.436288 1.197404 2.277832 6 7 8 9 6 H 0.000000 7 H 2.712998 0.000000 8 O 2.834095 4.497166 0.000000 9 O 4.497178 2.834062 4.494126 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 6 0 1.133058 -0.159565 -0.000954 2 6 0 0.668233 1.256898 -0.000067 3 6 0 -0.668212 1.256888 -0.000153 4 6 0 -1.133033 -0.159593 -0.000700 5 8 0 -0.000023 -0.971789 0.000062 6 1 0 1.356510 2.091941 0.000468 7 1 0 -1.356488 2.091932 0.000306 8 8 0 2.247056 -0.598602 0.000751 9 8 0 -2.247070 -0.598565 0.000496 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8536083 2.4442483 1.8016974 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 274.3331803413 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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) = -379.289533434 A.U. after 11 cycles Convg = 0.3106D-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 6 0.001108556 0.000554688 0.000397423 2 6 0.000792994 0.001186093 -0.000133032 3 6 0.000013057 -0.001426520 -0.000075051 4 6 0.000649375 -0.001052130 0.000249089 5 8 -0.000768907 0.000210402 -0.000211463 6 1 -0.000358103 -0.000314170 -0.000000495 7 1 -0.000127575 0.000459762 0.000008104 8 8 -0.000737430 -0.000087168 -0.000143406 9 8 -0.000571965 0.000469044 -0.000091169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426520 RMS 0.000597577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000831083 RMS 0.000362619 Search for a local minimum. Step number 4 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 DE= -8.74D-05 DEPred=-8.37D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 3.27D-02 DXNew= 8.4853D-01 9.8166D-02 Trust test= 1.04D+00 RLast= 3.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00952 0.00999 0.01323 0.01632 0.01954 Eigenvalues --- 0.02295 0.09415 0.16000 0.22726 0.25000 Eigenvalues --- 0.25627 0.29644 0.29887 0.32885 0.35306 Eigenvalues --- 0.35411 0.45511 0.48343 0.58848 0.83237 Eigenvalues --- 0.89533 RFO step: Lambda=-2.61046447D-05 EMin= 9.51600460D-03 Quartic linear search produced a step of 0.05183. Iteration 1 RMS(Cart)= 0.00350893 RMS(Int)= 0.00002234 Iteration 2 RMS(Cart)= 0.00001676 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81717 0.00020 -0.00002 0.00051 0.00050 2.81767 R2 2.63451 -0.00033 0.00025 -0.00005 0.00021 2.63472 R3 2.26274 0.00052 0.00013 0.00047 0.00060 2.26335 R4 2.52552 -0.00083 -0.00003 -0.00149 -0.00153 2.52399 R5 2.04494 0.00006 -0.00002 0.00013 0.00011 2.04505 R6 2.81720 0.00020 -0.00002 0.00050 0.00048 2.81768 R7 2.04494 0.00006 -0.00002 0.00012 0.00011 2.04505 R8 2.63437 -0.00030 0.00026 0.00002 0.00027 2.63465 R9 2.26277 0.00052 0.00013 0.00046 0.00059 2.26336 A1 1.87564 0.00045 -0.00009 0.00191 0.00179 1.87743 A2 2.26330 0.00037 -0.00027 0.00050 0.00019 2.26349 A3 2.14424 -0.00082 0.00036 -0.00237 -0.00205 2.14219 A4 1.88788 -0.00014 0.00009 -0.00055 -0.00046 1.88741 A5 2.13516 -0.00041 -0.00078 -0.00449 -0.00527 2.12988 A6 2.26015 0.00055 0.00069 0.00505 0.00574 2.26589 A7 1.88788 -0.00014 0.00009 -0.00056 -0.00047 1.88742 A8 2.26014 0.00055 0.00069 0.00506 0.00575 2.26588 A9 2.13517 -0.00041 -0.00078 -0.00450 -0.00528 2.12988 A10 1.87566 0.00045 -0.00009 0.00190 0.00179 1.87745 A11 2.26323 0.00038 -0.00027 0.00052 0.00023 2.26346 A12 2.14429 -0.00082 0.00036 -0.00239 -0.00206 2.14223 A13 1.89772 -0.00062 0.00001 -0.00269 -0.00267 1.89505 D1 -0.00121 0.00008 -0.00008 0.00623 0.00616 0.00495 D2 3.14043 0.00008 -0.00007 0.00607 0.00600 -3.13675 D3 -3.13951 -0.00010 0.00013 -0.01085 -0.01072 3.13295 D4 0.00213 -0.00010 0.00014 -0.01101 -0.01088 -0.00874 D5 0.00168 -0.00011 0.00011 -0.00890 -0.00878 -0.00710 D6 3.14025 0.00006 -0.00008 0.00676 0.00667 -3.13627 D7 0.00028 -0.00002 0.00002 -0.00119 -0.00117 -0.00088 D8 -3.14155 -0.00001 0.00000 -0.00010 -0.00009 3.14155 D9 -3.14137 -0.00002 0.00001 -0.00101 -0.00099 3.14082 D10 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D11 0.00074 -0.00004 0.00005 -0.00425 -0.00420 -0.00346 D12 3.14004 0.00008 -0.00010 0.00860 0.00850 -3.13464 D13 -3.14063 -0.00006 0.00006 -0.00524 -0.00518 3.13737 D14 -0.00133 0.00006 -0.00008 0.00760 0.00753 0.00619 D15 -0.00151 0.00010 -0.00010 0.00820 0.00810 0.00658 D16 -3.14101 -0.00002 0.00003 -0.00357 -0.00353 3.13865 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.009412 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-1.327526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054977 -0.345246 0.003957 2 6 0 1.435546 -0.305898 0.000722 3 6 0 1.817762 0.973883 0.000810 4 6 0 0.592936 1.824196 0.002852 5 8 0 -0.510769 0.972374 -0.000668 6 1 0 2.033564 -1.207849 -0.001144 7 1 0 2.812465 1.400153 -0.001021 8 8 0 -0.795276 -1.286745 -0.003065 9 8 0 0.490253 3.017491 -0.002859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491046 0.000000 3 C 2.290691 1.335638 0.000000 4 C 2.264128 2.290699 1.491052 0.000000 5 O 1.394235 2.328546 2.328532 1.394194 0.000000 6 H 2.259670 1.082194 2.192380 3.356892 3.350672 7 H 3.356883 2.192378 1.082194 2.259677 3.350653 8 O 1.197711 2.436933 3.455202 3.406629 2.276965 9 O 3.406659 3.455215 2.436930 1.197718 2.276961 6 7 8 9 6 H 0.000000 7 H 2.721831 0.000000 8 O 2.829940 4.498357 0.000000 9 O 4.498368 2.829921 4.492108 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 6 0 1.132072 -0.159004 0.004150 2 6 0 0.667825 1.257920 -0.000240 3 6 0 -0.667813 1.257916 -0.000111 4 6 0 -1.132056 -0.159019 0.003116 5 8 0 -0.000010 -0.972802 0.000233 6 1 0 1.360921 2.089038 -0.002814 7 1 0 -1.360910 2.089031 -0.002606 8 8 0 2.246047 -0.598919 -0.002544 9 8 0 -2.246060 -0.598898 -0.002197 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8463679 2.4464572 1.8024022 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 274.3416820006 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. DSYEVD returned Info= 9129 IAlg= 4 N= 109 NDim= 109 NE2= 6568043 trying DSYEV. SCF Done: E(RB3LYP) = -379.289532102 A.U. after 10 cycles Convg = 0.4737D-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 6 0.000027286 0.000187825 -0.001626162 2 6 0.000034472 0.000123292 0.000539651 3 6 -0.000039880 -0.000121539 0.000356440 4 6 -0.000065977 -0.000159352 -0.001158309 5 8 0.000340571 -0.000110149 0.000911906 6 1 0.000014740 -0.000021724 -0.000004993 7 1 0.000024380 0.000010160 -0.000031095 8 8 -0.000170568 0.000036506 0.000588981 9 8 -0.000165023 0.000054981 0.000423580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626162 RMS 0.000473441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450616 RMS 0.000209351 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.33D-06 DEPred=-1.33D-05 R=-1.00D-01 Trust test=-1.00D-01 RLast= 2.88D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00997 0.01187 0.01617 0.01935 0.02283 Eigenvalues --- 0.02534 0.06943 0.16000 0.22726 0.24427 Eigenvalues --- 0.24998 0.29208 0.29885 0.32682 0.35306 Eigenvalues --- 0.35392 0.45523 0.48335 0.57463 0.83237 Eigenvalues --- 0.90860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.24272669D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47634 0.52366 Iteration 1 RMS(Cart)= 0.00414427 RMS(Int)= 0.00002995 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81767 0.00004 -0.00026 0.00068 0.00042 2.81809 R2 2.63472 -0.00030 -0.00011 0.00059 0.00048 2.63520 R3 2.26335 0.00007 -0.00032 0.00074 0.00042 2.26377 R4 2.52399 -0.00004 0.00080 -0.00207 -0.00127 2.52272 R5 2.04505 0.00003 -0.00006 0.00014 0.00008 2.04513 R6 2.81768 0.00004 -0.00025 0.00066 0.00041 2.81809 R7 2.04505 0.00003 -0.00006 0.00014 0.00008 2.04513 R8 2.63465 -0.00029 -0.00014 0.00069 0.00055 2.63520 R9 2.26336 0.00007 -0.00031 0.00072 0.00041 2.26377 A1 1.87743 -0.00003 -0.00094 0.00238 0.00141 1.87884 A2 2.26349 0.00020 -0.00010 -0.00027 -0.00041 2.26308 A3 2.14219 -0.00016 0.00108 -0.00198 -0.00095 2.14124 A4 1.88741 -0.00004 0.00024 -0.00054 -0.00029 1.88712 A5 2.12988 0.00002 0.00276 -0.00853 -0.00577 2.12411 A6 2.26589 0.00002 -0.00300 0.00907 0.00607 2.27196 A7 1.88742 -0.00004 0.00024 -0.00053 -0.00029 1.88713 A8 2.26588 0.00002 -0.00301 0.00909 0.00607 2.27196 A9 2.12988 0.00002 0.00277 -0.00855 -0.00579 2.12410 A10 1.87745 -0.00003 -0.00093 0.00236 0.00139 1.87884 A11 2.26346 0.00020 -0.00012 -0.00023 -0.00038 2.26308 A12 2.14223 -0.00016 0.00108 -0.00203 -0.00098 2.14125 A13 1.89505 0.00015 0.00140 -0.00362 -0.00221 1.89284 D1 0.00495 -0.00032 -0.00323 -0.00419 -0.00743 -0.00248 D2 -3.13675 -0.00032 -0.00314 -0.00433 -0.00748 3.13896 D3 3.13295 0.00041 0.00561 0.00759 0.01320 -3.13703 D4 -0.00874 0.00041 0.00570 0.00745 0.01315 0.00441 D5 -0.00710 0.00045 0.00460 0.00654 0.01113 0.00402 D6 -3.13627 -0.00022 -0.00349 -0.00425 -0.00774 3.13918 D7 -0.00088 0.00006 0.00061 0.00028 0.00089 0.00001 D8 3.14155 0.00001 0.00005 -0.00019 -0.00015 3.14140 D9 3.14082 0.00007 0.00052 0.00043 0.00095 -3.14141 D10 0.00007 0.00001 -0.00004 -0.00004 -0.00009 -0.00002 D11 -0.00346 0.00021 0.00220 0.00372 0.00593 0.00247 D12 -3.13464 -0.00035 -0.00445 -0.00705 -0.01150 3.13704 D13 3.13737 0.00026 0.00271 0.00416 0.00687 -3.13895 D14 0.00619 -0.00030 -0.00394 -0.00661 -0.01056 -0.00437 D15 0.00658 -0.00041 -0.00424 -0.00637 -0.01060 -0.00402 D16 3.13865 0.00010 0.00185 0.00350 0.00534 -3.13919 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.011433 0.001800 NO RMS Displacement 0.004144 0.001200 NO Predicted change in Energy=-1.860135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053904 -0.344851 -0.002093 2 6 0 1.436857 -0.305937 -0.000408 3 6 0 1.818884 0.973197 -0.000456 4 6 0 0.593637 1.823286 -0.002161 5 8 0 -0.511244 0.972508 0.000185 6 1 0 2.029413 -1.211538 0.000752 7 1 0 2.811021 1.405515 0.000671 8 8 0 -0.794224 -1.286638 0.001625 9 8 0 0.491066 3.016817 0.001471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491270 0.000000 3 C 2.290106 1.334964 0.000000 4 C 2.262770 2.290113 1.491269 0.000000 5 O 1.394489 2.330133 2.330128 1.394486 0.000000 6 H 2.256406 1.082237 2.194856 3.357323 3.350373 7 H 3.357318 2.194857 1.082236 2.256398 3.350364 8 O 1.197936 2.437109 3.454734 3.405554 2.276800 9 O 3.405557 3.454739 2.437106 1.197936 2.276803 6 7 8 9 6 H 0.000000 7 H 2.731277 0.000000 8 O 2.824636 4.499497 0.000000 9 O 4.499500 2.824621 4.491291 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 6 0 1.131385 -0.158731 -0.002131 2 6 0 0.667484 1.258547 0.000110 3 6 0 -0.667480 1.258543 0.000107 4 6 0 -1.131385 -0.158734 -0.002122 5 8 0 0.000000 -0.973938 -0.000126 6 1 0 1.365637 2.085479 0.001563 7 1 0 -1.365640 2.085468 0.001574 8 8 0 2.245644 -0.598577 0.001382 9 8 0 -2.245647 -0.598572 0.001379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8437175 2.4474139 1.8027331 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 274.3383075104 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. SCF Done: E(RB3LYP) = -379.289531359 A.U. after 10 cycles Convg = 0.4794D-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 6 -0.000705204 0.000034430 0.000819452 2 6 -0.000649175 -0.000802819 -0.000265408 3 6 -0.000100739 0.001028377 -0.000262350 4 6 -0.000607854 0.000356838 0.000815709 5 8 0.001197503 -0.000357677 -0.000536068 6 1 0.000434829 0.000279116 0.000012192 7 1 0.000211305 -0.000472322 0.000011550 8 8 0.000181399 0.000206073 -0.000298225 9 8 0.000037936 -0.000272016 -0.000296852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197503 RMS 0.000520587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000717663 RMS 0.000290771 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 7.43D-07 DEPred=-1.86D-05 R=-3.99D-02 Trust test=-3.99D-02 RLast= 3.56D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.00998 0.01198 0.01626 0.01949 0.02308 Eigenvalues --- 0.05092 0.07032 0.16000 0.20435 0.22726 Eigenvalues --- 0.24999 0.29884 0.30292 0.33268 0.35306 Eigenvalues --- 0.35402 0.44313 0.48329 0.57693 0.83237 Eigenvalues --- 0.91008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.00951629D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34574 0.27796 0.37630 Iteration 1 RMS(Cart)= 0.00341514 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81809 -0.00006 -0.00046 0.00017 -0.00030 2.81779 R2 2.63520 -0.00041 -0.00039 -0.00111 -0.00150 2.63370 R3 2.26377 -0.00028 -0.00050 0.00047 -0.00004 2.26373 R4 2.52272 0.00053 0.00141 -0.00014 0.00127 2.52399 R5 2.04513 0.00000 -0.00009 0.00010 0.00001 2.04514 R6 2.81809 -0.00006 -0.00045 0.00016 -0.00029 2.81780 R7 2.04513 0.00001 -0.00009 0.00010 0.00001 2.04514 R8 2.63520 -0.00041 -0.00046 -0.00109 -0.00155 2.63365 R9 2.26377 -0.00028 -0.00049 0.00046 -0.00003 2.26374 A1 1.87884 -0.00035 -0.00160 -0.00014 -0.00173 1.87711 A2 2.26308 0.00016 0.00020 0.00173 0.00194 2.26502 A3 2.14124 0.00019 0.00139 -0.00160 -0.00019 2.14105 A4 1.88712 -0.00001 0.00037 -0.00015 0.00021 1.88733 A5 2.12411 0.00053 0.00576 0.00103 0.00680 2.13090 A6 2.27196 -0.00052 -0.00613 -0.00088 -0.00701 2.26495 A7 1.88713 -0.00001 0.00036 -0.00016 0.00020 1.88733 A8 2.27196 -0.00052 -0.00614 -0.00088 -0.00701 2.26494 A9 2.12410 0.00053 0.00577 0.00104 0.00681 2.13091 A10 1.87884 -0.00035 -0.00158 -0.00014 -0.00171 1.87713 A11 2.26308 0.00016 0.00017 0.00174 0.00191 2.26498 A12 2.14125 0.00019 0.00142 -0.00160 -0.00017 2.14107 A13 1.89284 0.00072 0.00245 0.00059 0.00304 1.89588 D1 -0.00248 0.00016 0.00254 -0.00055 0.00199 -0.00049 D2 3.13896 0.00017 0.00263 -0.00029 0.00235 3.14131 D3 -3.13703 -0.00022 -0.00460 0.00070 -0.00391 -3.14094 D4 0.00441 -0.00021 -0.00451 0.00096 -0.00355 0.00086 D5 0.00402 -0.00025 -0.00398 0.00027 -0.00370 0.00032 D6 3.13918 0.00009 0.00256 -0.00085 0.00170 3.14087 D7 0.00001 0.00000 -0.00015 0.00059 0.00044 0.00045 D8 3.14140 0.00002 0.00013 0.00026 0.00039 -3.14140 D9 -3.14141 -0.00002 -0.00025 0.00029 0.00004 -3.14137 D10 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 D11 0.00247 -0.00016 -0.00230 -0.00043 -0.00273 -0.00026 D12 3.13704 0.00022 0.00433 0.00042 0.00475 -3.14139 D13 -3.13895 -0.00017 -0.00254 -0.00013 -0.00268 3.14156 D14 -0.00437 0.00021 0.00408 0.00072 0.00480 0.00043 D15 -0.00402 0.00025 0.00389 0.00007 0.00396 -0.00006 D16 -3.13919 -0.00009 -0.00217 -0.00072 -0.00288 3.14111 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.011995 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-1.458976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054830 -0.345188 -0.000408 2 6 0 1.435765 -0.305960 0.000036 3 6 0 1.817984 0.973819 -0.000075 4 6 0 0.593032 1.824068 0.000040 5 8 0 -0.509910 0.972116 -0.000122 6 1 0 2.034657 -1.207387 0.000186 7 1 0 2.813132 1.399167 -0.000013 8 8 0 -0.796758 -1.285691 0.000132 9 8 0 0.488434 3.017414 -0.000191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491112 0.000000 3 C 2.290679 1.335636 0.000000 4 C 2.263934 2.290681 1.491117 0.000000 5 O 1.393696 2.327903 2.327894 1.393665 0.000000 6 H 2.260386 1.082240 2.191941 3.356785 3.350382 7 H 3.356782 2.191939 1.082239 2.260395 3.350370 8 O 1.197916 2.438039 3.455757 3.406188 2.275956 9 O 3.406204 3.455756 2.438029 1.197921 2.275946 6 7 8 9 6 H 0.000000 7 H 2.720322 0.000000 8 O 2.832498 4.498863 0.000000 9 O 4.498861 2.832480 4.490927 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 6 0 1.131973 -0.158595 -0.000334 2 6 0 0.667818 1.258435 0.000110 3 6 0 -0.667818 1.258430 -0.000001 4 6 0 -1.131960 -0.158611 0.000115 5 8 0 -0.000007 -0.971620 -0.000048 6 1 0 1.360159 2.090244 0.000260 7 1 0 -1.360163 2.090236 0.000062 8 8 0 2.245463 -0.600347 0.000207 9 8 0 -2.245465 -0.600337 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8412133 2.4475801 1.8026473 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 274.3564801634 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. SCF Done: E(RB3LYP) = -379.289544271 A.U. after 9 cycles Convg = 0.7549D-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 6 -0.000274209 -0.000119000 0.000158064 2 6 0.000048018 -0.000002730 -0.000059072 3 6 0.000039210 -0.000025381 0.000033827 4 6 -0.000152430 0.000258626 -0.000079158 5 8 0.000059903 -0.000025578 -0.000025731 6 1 -0.000061887 -0.000033247 -0.000006151 7 1 -0.000033515 0.000062046 0.000007103 8 8 0.000239085 0.000112912 -0.000056427 9 8 0.000135825 -0.000227648 0.000027546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274209 RMS 0.000118459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238644 RMS 0.000074930 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.29D-05 DEPred=-1.46D-05 R= 8.85D-01 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.1213D-01 5.6805D-02 Trust test= 8.85D-01 RLast= 1.89D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 1 1 0 Eigenvalues --- 0.01024 0.01196 0.01675 0.01942 0.02310 Eigenvalues --- 0.05508 0.09380 0.16000 0.22726 0.23549 Eigenvalues --- 0.25000 0.29885 0.30664 0.33694 0.35306 Eigenvalues --- 0.35430 0.43173 0.48336 0.58069 0.83237 Eigenvalues --- 0.90944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.88774351D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60388 0.14934 0.13609 0.11069 Iteration 1 RMS(Cart)= 0.00052672 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81779 -0.00001 -0.00004 0.00005 0.00001 2.81781 R2 2.63370 0.00001 0.00045 -0.00032 0.00013 2.63383 R3 2.26373 -0.00024 -0.00016 -0.00010 -0.00026 2.26347 R4 2.52399 0.00002 -0.00002 0.00001 -0.00001 2.52397 R5 2.04514 -0.00001 -0.00003 0.00002 -0.00001 2.04513 R6 2.81780 -0.00001 -0.00004 0.00005 0.00001 2.81781 R7 2.04514 -0.00001 -0.00003 0.00002 -0.00001 2.04513 R8 2.63365 0.00002 0.00045 -0.00030 0.00014 2.63379 R9 2.26374 -0.00024 -0.00016 -0.00011 -0.00026 2.26348 A1 1.87711 0.00000 0.00014 -0.00008 0.00006 1.87718 A2 2.26502 -0.00013 -0.00069 0.00012 -0.00056 2.26446 A3 2.14105 0.00013 0.00054 -0.00004 0.00050 2.14155 A4 1.88733 0.00000 0.00004 -0.00004 0.00000 1.88734 A5 2.13090 -0.00007 -0.00068 -0.00003 -0.00071 2.13019 A6 2.26495 0.00007 0.00064 0.00007 0.00071 2.26566 A7 1.88733 0.00000 0.00004 -0.00004 0.00001 1.88734 A8 2.26494 0.00007 0.00064 0.00007 0.00071 2.26566 A9 2.13091 -0.00007 -0.00069 -0.00003 -0.00072 2.13019 A10 1.87713 0.00000 0.00014 -0.00008 0.00006 1.87718 A11 2.26498 -0.00013 -0.00069 0.00013 -0.00055 2.26444 A12 2.14107 0.00013 0.00054 -0.00005 0.00049 2.14156 A13 1.89588 0.00000 -0.00036 0.00023 -0.00013 1.89574 D1 -0.00049 0.00004 0.00036 0.00056 0.00093 0.00043 D2 3.14131 0.00002 0.00025 0.00018 0.00043 -3.14145 D3 -3.14094 -0.00003 -0.00052 -0.00058 -0.00110 3.14114 D4 0.00086 -0.00004 -0.00064 -0.00096 -0.00160 -0.00074 D5 0.00032 -0.00002 -0.00031 -0.00011 -0.00041 -0.00009 D6 3.14087 0.00003 0.00050 0.00094 0.00144 -3.14088 D7 0.00045 -0.00003 -0.00027 -0.00075 -0.00102 -0.00057 D8 -3.14140 -0.00002 -0.00011 -0.00036 -0.00046 3.14132 D9 -3.14137 -0.00002 -0.00014 -0.00034 -0.00048 3.14134 D10 -0.00003 0.00000 0.00002 0.00006 0.00008 0.00005 D11 -0.00026 0.00002 0.00008 0.00070 0.00078 0.00052 D12 -3.14139 -0.00001 0.00002 -0.00085 -0.00083 3.14096 D13 3.14156 0.00001 -0.00006 0.00034 0.00028 -3.14134 D14 0.00043 -0.00002 -0.00013 -0.00121 -0.00133 -0.00090 D15 -0.00006 0.00000 0.00015 -0.00034 -0.00019 -0.00024 D16 3.14111 0.00003 0.00021 0.00108 0.00129 -3.14078 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-4.992289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3937 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1979 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3937 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1979 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 107.5506 -DE/DX = 0.0 ! ! A2 A(2,1,8) 129.7761 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.6733 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.1363 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0918 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 129.7719 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 108.1361 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.7717 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 122.0922 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 107.5514 -DE/DX = 0.0 ! ! A11 A(3,4,9) 129.7741 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 122.6746 -DE/DX = 0.0001 ! ! A13 A(1,5,4) 108.6256 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0283 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -180.0164 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0373 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0492 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0185 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -180.0414 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0258 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0112 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0126 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.002 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0149 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0116 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) -180.0017 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) 0.0248 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0034 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -180.0276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054830 -0.345188 -0.000408 2 6 0 1.435765 -0.305960 0.000036 3 6 0 1.817984 0.973819 -0.000075 4 6 0 0.593032 1.824068 0.000040 5 8 0 -0.509910 0.972116 -0.000122 6 1 0 2.034657 -1.207387 0.000186 7 1 0 2.813132 1.399167 -0.000013 8 8 0 -0.796758 -1.285691 0.000132 9 8 0 0.488434 3.017414 -0.000191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491112 0.000000 3 C 2.290679 1.335636 0.000000 4 C 2.263934 2.290681 1.491117 0.000000 5 O 1.393696 2.327903 2.327894 1.393665 0.000000 6 H 2.260386 1.082240 2.191941 3.356785 3.350382 7 H 3.356782 2.191939 1.082239 2.260395 3.350370 8 O 1.197916 2.438039 3.455757 3.406188 2.275956 9 O 3.406204 3.455756 2.438029 1.197921 2.275946 6 7 8 9 6 H 0.000000 7 H 2.720322 0.000000 8 O 2.832498 4.498863 0.000000 9 O 4.498861 2.832480 4.490927 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 6 0 1.131973 -0.158595 -0.000334 2 6 0 0.667818 1.258435 0.000110 3 6 0 -0.667818 1.258430 -0.000001 4 6 0 -1.131960 -0.158611 0.000115 5 8 0 -0.000007 -0.971620 -0.000048 6 1 0 1.360159 2.090244 0.000260 7 1 0 -1.360163 2.090236 0.000062 8 8 0 2.245463 -0.600347 0.000207 9 8 0 -2.245465 -0.600337 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8412133 2.4475801 1.8026473 ********************************************************************** 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 -- -19.22790 -19.18056 -19.18056 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25828 -10.25741 -1.15252 -1.08976 -1.05177 Alpha occ. eigenvalues -- -0.85823 -0.70976 -0.64286 -0.60611 -0.52410 Alpha occ. eigenvalues -- -0.50824 -0.48823 -0.47193 -0.45196 -0.42640 Alpha occ. eigenvalues -- -0.42007 -0.34698 -0.33138 -0.32675 -0.29926 Alpha virt. eigenvalues -- -0.11718 0.02375 0.05102 0.08970 0.12215 Alpha virt. eigenvalues -- 0.14156 0.18405 0.21133 0.27817 0.29606 Alpha virt. eigenvalues -- 0.38961 0.39422 0.46757 0.48056 0.49205 Alpha virt. eigenvalues -- 0.55423 0.55904 0.58271 0.59876 0.62331 Alpha virt. eigenvalues -- 0.63887 0.64844 0.74310 0.75742 0.79805 Alpha virt. eigenvalues -- 0.80601 0.84896 0.89711 0.92564 0.95147 Alpha virt. eigenvalues -- 0.96282 0.99199 1.01927 1.02259 1.07453 Alpha virt. eigenvalues -- 1.12114 1.12769 1.29042 1.31566 1.34270 Alpha virt. eigenvalues -- 1.35551 1.41017 1.46622 1.49177 1.50465 Alpha virt. eigenvalues -- 1.59359 1.70055 1.73208 1.73922 1.76539 Alpha virt. eigenvalues -- 1.76971 1.77839 1.78247 1.79935 1.90532 Alpha virt. eigenvalues -- 1.92719 1.97056 2.03890 2.05340 2.10177 Alpha virt. eigenvalues -- 2.22318 2.24729 2.27966 2.30500 2.49427 Alpha virt. eigenvalues -- 2.50491 2.59188 2.61026 2.61888 2.66426 Alpha virt. eigenvalues -- 2.73535 2.79866 2.90823 2.95316 3.00331 Alpha virt. eigenvalues -- 3.12295 3.20099 3.93492 3.97142 4.07760 Alpha virt. eigenvalues -- 4.31338 4.33403 4.42568 4.78288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302786 0.337049 -0.028152 -0.038053 0.229048 -0.027246 2 C 0.337049 5.221248 0.464566 -0.028152 -0.097182 0.358030 3 C -0.028152 0.464566 5.221255 0.337049 -0.097183 -0.029682 4 C -0.038053 -0.028152 0.337049 4.302774 0.229057 0.004140 5 O 0.229048 -0.097182 -0.097183 0.229057 8.316774 0.002359 6 H -0.027246 0.358030 -0.029682 0.004140 0.002359 0.501409 7 H 0.004140 -0.029683 0.358030 -0.027245 0.002359 -0.001874 8 O 0.608611 -0.069301 0.004170 -0.000105 -0.062945 -0.000047 9 O -0.000105 0.004170 -0.069304 0.608605 -0.062945 -0.000037 7 8 9 1 C 0.004140 0.608611 -0.000105 2 C -0.029683 -0.069301 0.004170 3 C 0.358030 0.004170 -0.069304 4 C -0.027245 -0.000105 0.608605 5 O 0.002359 -0.062945 -0.062945 6 H -0.001874 -0.000047 -0.000037 7 H 0.501408 -0.000037 -0.000047 8 O -0.000037 7.934131 -0.000026 9 O -0.000047 -0.000026 7.934150 Mulliken atomic charges: 1 1 C 0.611923 2 C -0.160744 3 C -0.160749 4 C 0.611930 5 O -0.459342 6 H 0.192947 7 H 0.192947 8 O -0.414451 9 O -0.414461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.611923 2 C 0.032203 3 C 0.032198 4 C 0.611930 5 O -0.459342 8 O -0.414451 9 O -0.414461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 611.7229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.0754 Z= -0.0003 Tot= 4.0754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9603 YY= -35.6221 ZZ= -36.7067 XY= -0.0001 XZ= -0.0019 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1973 YY= 4.1410 ZZ= 3.0563 XY= -0.0001 XZ= -0.0019 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 4.4698 ZZZ= -0.0001 XYY= 0.0000 XXY= 11.1354 XXZ= -0.0007 XZZ= 0.0000 YZZ= -4.2869 YYZ= 0.0014 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7707 YYYY= -199.1621 ZZZZ= -31.0833 XXXY= -0.0004 XXXZ= -0.0102 YYYX= -0.0002 YYYZ= -0.0012 ZZZX= -0.0057 ZZZY= -0.0041 XXYY= -108.5042 XXZZ= -80.8914 YYZZ= -43.5549 XXYZ= 0.0001 YYXZ= -0.0013 ZZXY= -0.0001 N-N= 2.743564801634D+02 E-N=-1.436256708702D+03 KE= 3.759858201912D+02 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d)|C4H2O3|AJG110|07-Mar-2013|0||# opt b3lyp/6-31g(d)||maleic_anhydride_opt||0,1|C,-0.0548304369,-0.34518 76181,-0.0004083703|C,1.4357651336,-0.3059598612,0.000035898|C,1.81798 35994,0.973818619,-0.000075374|C,0.5930316585,1.824068049,0.0000403886 |O,-0.509910159,0.9721164303,-0.0001223694|H,2.034657094,-1.2073871031 ,0.0001856938|H,2.8131319694,1.3991673902,-0.0000125114|O,-0.796757955 5,-1.2856909735,0.0001324721|O,0.4884338266,3.0174136873,-0.0001905973 ||Version=EM64W-G09RevC.01|State=1-A|HF=-379.2895443|RMSD=7.549e-009|R MSF=1.185e-004|Dipole=1.5362985,-0.4588948,-0.0001296|Quadrupole=2.388 3686,-4.6606529,2.2722843,-2.3114235,0.0008252,0.0012563|PG=C01 [X(C4H 2O3)]||@ 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 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:37:21 2013.