Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41886/Gau-2152.inp -scrdir=/home/scan-user-1/run/41886/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2153. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5357447.cx1/rwf -------------------------------------- # 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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 5 D6 0 Variables: B1 1.34873 B2 1.4974 B3 1.40925 B4 1.40924 B5 1.21651 B6 1.21651 B7 1.09053 B8 1.09053 A1 107.98034 A2 108.26157 A3 107.51619 A4 117.04494 A5 134.69369 A6 130.36798 A7 130.36796 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 estimate D2E/DX2 ! ! R2 R(1,5) 1.4974 estimate D2E/DX2 ! ! R3 R(1,8) 1.0905 estimate D2E/DX2 ! ! R4 R(2,3) 1.4974 estimate D2E/DX2 ! ! R5 R(2,9) 1.0905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,7) 1.2165 estimate D2E/DX2 ! ! R8 R(4,5) 1.4092 estimate D2E/DX2 ! ! R9 R(5,6) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.9803 estimate D2E/DX2 ! ! A2 A(2,1,8) 130.368 estimate D2E/DX2 ! ! A3 A(5,1,8) 121.6517 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9803 estimate D2E/DX2 ! ! A5 A(1,2,9) 130.368 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.6517 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.2616 estimate D2E/DX2 ! ! A8 A(2,3,7) 134.6937 estimate D2E/DX2 ! ! A9 A(4,3,7) 117.0447 estimate D2E/DX2 ! ! A10 A(3,4,5) 107.5162 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.2616 estimate D2E/DX2 ! ! A12 A(1,5,6) 134.6935 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.0449 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348725 3 6 0 1.424272 0.000000 1.810959 4 8 0 2.257412 0.000000 0.674362 5 6 0 1.424273 0.000000 -0.462233 6 8 0 1.971123 0.000000 -1.548901 7 8 0 1.971125 0.000000 2.897625 8 1 0 -0.830877 0.000000 -0.706331 9 1 0 -0.830877 0.000000 2.055056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348725 0.000000 3 C 2.303936 1.497401 0.000000 4 O 2.355987 2.355987 1.409246 0.000000 5 C 1.497402 2.303936 2.273192 1.409244 0.000000 6 O 2.506874 3.504506 3.404071 2.241620 1.216508 7 O 3.504506 2.506875 1.216508 2.241619 3.404070 8 H 1.090532 2.216667 3.379711 3.382875 2.268322 9 H 2.216667 1.090532 2.268321 3.382875 3.379711 6 7 8 9 6 O 0.000000 7 O 4.446525 0.000000 8 H 2.925940 4.565053 0.000000 9 H 4.565053 2.925942 2.761387 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674362 -1.300536 0.000000 2 6 0 -0.674363 -1.300536 0.000000 3 6 0 -1.136596 0.123736 0.000000 4 8 0 0.000000 0.956876 0.000000 5 6 0 1.136595 0.123737 0.000000 6 8 0 2.223263 0.670587 0.000000 7 8 0 -2.223262 0.670589 0.000000 8 1 0 1.380694 -2.131413 0.000000 9 1 0 -1.380694 -2.131413 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3998830 2.4787617 1.7867350 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted basis functions of A' symmetry. There are 28 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 272.1842210604 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 81 28 NBsUse= 109 1.00D-06 NBFU= 81 28 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=19032667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.283565752 A.U. after 14 cycles Convg = 0.1997D-08 -V/T = 2.0095 ********************************************************************** 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 -- -19.22165 -19.17902 -19.17902 -10.35569 -10.35567 Alpha occ. eigenvalues -- -10.27085 -10.27006 -1.14180 -1.07753 -1.03445 Alpha occ. eigenvalues -- -0.86126 -0.71015 -0.63328 -0.60749 -0.52697 Alpha occ. eigenvalues -- -0.49989 -0.48768 -0.46853 -0.45018 -0.41826 Alpha occ. eigenvalues -- -0.41624 -0.34316 -0.32923 -0.32769 -0.29358 Alpha virt. eigenvalues -- -0.12489 0.01536 0.04579 0.08135 0.11240 Alpha virt. eigenvalues -- 0.13664 0.16541 0.21085 0.27063 0.27672 Alpha virt. eigenvalues -- 0.37377 0.38423 0.46726 0.47494 0.49455 Alpha virt. eigenvalues -- 0.55474 0.55626 0.57497 0.59446 0.61168 Alpha virt. eigenvalues -- 0.63668 0.63942 0.74945 0.76732 0.78747 Alpha virt. eigenvalues -- 0.79806 0.84864 0.89529 0.93448 0.95452 Alpha virt. eigenvalues -- 0.96855 0.97741 1.00992 1.02168 1.05819 Alpha virt. eigenvalues -- 1.11562 1.12711 1.29109 1.31609 1.32736 Alpha virt. eigenvalues -- 1.33715 1.40520 1.46290 1.47015 1.48070 Alpha virt. eigenvalues -- 1.57644 1.71735 1.73381 1.73845 1.75928 Alpha virt. eigenvalues -- 1.78629 1.78675 1.78679 1.79299 1.87547 Alpha virt. eigenvalues -- 1.94267 1.94822 2.01876 2.03633 2.06938 Alpha virt. eigenvalues -- 2.22656 2.23975 2.24280 2.26565 2.46246 Alpha virt. eigenvalues -- 2.47397 2.58599 2.60618 2.60863 2.62805 Alpha virt. eigenvalues -- 2.70761 2.73153 2.87621 2.94727 2.98579 Alpha virt. eigenvalues -- 3.09464 3.17128 3.92846 3.96674 4.05651 Alpha virt. eigenvalues -- 4.20356 4.30825 4.41340 4.77899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192122 0.485417 -0.026067 -0.089515 0.320153 -0.060815 2 C 0.485417 5.192121 0.320153 -0.089514 -0.026067 0.003106 3 C -0.026067 0.320153 4.342727 0.227806 -0.035130 0.000419 4 O -0.089515 -0.089514 0.227806 8.318160 0.227806 -0.075849 5 C 0.320153 -0.026067 -0.035130 0.227806 4.342727 0.597275 6 O -0.060815 0.003106 0.000419 -0.075849 0.597275 7.956606 7 O 0.003106 -0.060815 0.597276 -0.075850 0.000419 -0.000037 8 H 0.355696 -0.028596 0.003782 0.002260 -0.026611 0.000200 9 H -0.028596 0.355696 -0.026611 0.002260 0.003782 -0.000025 7 8 9 1 C 0.003106 0.355696 -0.028596 2 C -0.060815 -0.028596 0.355696 3 C 0.597276 0.003782 -0.026611 4 O -0.075850 0.002260 0.002260 5 C 0.000419 -0.026611 0.003782 6 O -0.000037 0.000200 -0.000025 7 O 7.956605 -0.000025 0.000200 8 H -0.000025 0.494433 -0.001655 9 H 0.000200 -0.001655 0.494433 Mulliken atomic charges: 1 1 C -0.151500 2 C -0.151500 3 C 0.595645 4 O -0.447564 5 C 0.595646 6 O -0.420880 7 O -0.420880 8 H 0.200516 9 H 0.200516 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049016 2 C 0.049017 3 C 0.595645 4 O -0.447564 5 C 0.595646 6 O -0.420880 7 O -0.420880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 616.9286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6448 Z= 0.0000 Tot= 4.6448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7498 YY= -35.5434 ZZ= -36.8889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0225 YY= 4.1840 ZZ= 2.8385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -5.1898 ZZZ= 0.0000 XYY= 0.0000 XXY= -12.4821 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.4189 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -542.8093 YYYY= -209.0530 ZZZZ= -31.3611 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.2381 XXZZ= -80.5633 YYZZ= -45.7741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.721842210604D+02 E-N=-1.431794021136D+03 KE= 3.757218317810D+02 Symmetry A' KE= 3.615448193786D+02 Symmetry A" KE= 1.417701240247D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003115968 0.000000000 0.002899624 2 6 0.003115467 0.000000000 -0.002899390 3 6 0.039826338 0.000000000 0.013967226 4 8 -0.032042083 0.000000000 -0.000000047 5 6 0.039825367 0.000000000 -0.013967908 6 8 -0.030261693 0.000000000 0.017450476 7 8 -0.030262151 0.000000000 -0.017449971 8 1 0.003341376 0.000000000 0.005038845 9 1 0.003341410 0.000000000 -0.005038856 ------------------------------------------------------------------- Cartesian Forces: Max 0.039826338 RMS 0.016260616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029191317 RMS 0.010695342 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 --- 0.00948 0.00983 0.01240 0.01608 0.01797 Eigenvalues --- 0.02188 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31127 0.32471 0.34751 Eigenvalues --- 0.34751 0.41744 0.42994 0.53361 0.96947 Eigenvalues --- 0.96947 RFO step: Lambda=-1.11348332D-02 EMin= 9.48036680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04479568 RMS(Int)= 0.00185759 Iteration 2 RMS(Cart)= 0.00196477 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 ClnCor: largest displacement from symmetrization is 3.14D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54872 -0.01367 0.00000 -0.02489 -0.02490 2.52383 R2 2.82968 -0.00791 0.00000 -0.02377 -0.02377 2.80591 R3 2.06081 -0.00581 0.00000 -0.01620 -0.01620 2.04461 R4 2.82968 -0.00791 0.00000 -0.02377 -0.02377 2.80591 R5 2.06081 -0.00581 0.00000 -0.01620 -0.01620 2.04461 R6 2.66309 -0.00766 0.00000 -0.01627 -0.01627 2.64682 R7 2.29887 -0.02919 0.00000 -0.02977 -0.02977 2.26910 R8 2.66309 -0.00766 0.00000 -0.01627 -0.01626 2.64682 R9 2.29887 -0.02919 0.00000 -0.02977 -0.02977 2.26910 A1 1.88461 0.00305 0.00000 0.01041 0.01040 1.89501 A2 2.27535 -0.00325 0.00000 -0.01529 -0.01529 2.26007 A3 2.12322 0.00020 0.00000 0.00488 0.00488 2.12811 A4 1.88461 0.00305 0.00000 0.01041 0.01040 1.89501 A5 2.27535 -0.00325 0.00000 -0.01529 -0.01528 2.26007 A6 2.12322 0.00020 0.00000 0.00488 0.00488 2.12811 A7 1.88952 -0.00628 0.00000 -0.02398 -0.02397 1.86555 A8 2.35085 -0.01891 0.00000 -0.07247 -0.07247 2.27838 A9 2.04282 0.02520 0.00000 0.09645 0.09645 2.13926 A10 1.87651 0.00647 0.00000 0.02713 0.02715 1.90366 A11 1.88952 -0.00628 0.00000 -0.02398 -0.02397 1.86555 A12 2.35084 -0.01891 0.00000 -0.07247 -0.07247 2.27837 A13 2.04282 0.02520 0.00000 0.09645 0.09644 2.13926 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029191 0.000450 NO RMS Force 0.010695 0.000300 NO Maximum Displacement 0.151725 0.001800 NO RMS Displacement 0.044386 0.001200 NO Predicted change in Energy=-5.769487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034238 0.000000 0.006587 2 6 0 0.034238 0.000000 1.342138 3 6 0 1.441703 0.000000 1.815152 4 8 0 2.254344 0.000000 0.674362 5 6 0 1.441703 0.000000 -0.466427 6 8 0 1.890835 0.000000 -1.580022 7 8 0 1.890836 0.000000 2.928747 8 1 0 -0.800723 0.000000 -0.681511 9 1 0 -0.800723 0.000000 2.030236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335551 0.000000 3 C 2.291695 1.484823 0.000000 4 O 2.318361 2.318361 1.400639 0.000000 5 C 1.484824 2.291695 2.281580 1.400637 0.000000 6 O 2.442188 3.462076 3.424753 2.283503 1.200755 7 O 3.462076 2.442188 1.200755 2.283504 3.424752 8 H 1.081960 2.189135 3.355860 3.342428 2.252717 9 H 2.189135 1.081960 2.252717 3.342429 3.355861 6 7 8 9 6 O 0.000000 7 O 4.508769 0.000000 8 H 2.837570 4.503160 0.000000 9 H 4.503159 2.837571 2.711747 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667776 -1.253721 0.000000 2 6 0 0.667775 -1.253722 0.000000 3 6 0 1.140790 0.153743 0.000000 4 8 0 0.000000 0.966385 0.000000 5 6 0 -1.140789 0.153745 0.000000 6 8 0 -2.254384 0.602876 0.000000 7 8 0 2.254385 0.602876 0.000000 8 1 0 -1.355874 -2.088681 0.000000 9 1 0 1.355873 -2.088683 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8782751 2.4271204 1.7940561 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted basis functions of A' symmetry. There are 28 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 273.9451632314 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 81 28 NBsUse= 109 1.00D-06 NBFU= 81 28 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=19032667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289303078 A.U. after 14 cycles Convg = 0.4355D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003678462 0.000000000 -0.001612226 2 6 -0.003678605 0.000000000 0.001612284 3 6 0.007196580 0.000000000 -0.001829387 4 8 0.000229966 0.000000000 0.000000302 5 6 0.007196087 0.000000000 0.001829004 6 8 -0.003161220 0.000000000 0.005392377 7 8 -0.003161359 0.000000000 -0.005392351 8 1 -0.000471501 0.000000000 0.000040976 9 1 -0.000471485 0.000000000 -0.000040980 ------------------------------------------------------------------- Cartesian Forces: Max 0.007196580 RMS 0.002862088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006183411 RMS 0.002272589 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= -5.74D-03 DEPred=-5.77D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7159D-01 Trust test= 9.94D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.01017 0.01237 0.01622 0.01781 Eigenvalues --- 0.02172 0.15957 0.16000 0.22158 0.22724 Eigenvalues --- 0.25000 0.28189 0.31141 0.34175 0.34751 Eigenvalues --- 0.35563 0.41337 0.43032 0.52948 0.91559 Eigenvalues --- 0.96947 RFO step: Lambda=-5.09997809D-04 EMin= 9.83725688D-03 Quartic linear search produced a step of 0.02736. Iteration 1 RMS(Cart)= 0.00759689 RMS(Int)= 0.00002923 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 ClnCor: largest displacement from symmetrization is 2.31D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52383 -0.00091 -0.00068 -0.00159 -0.00226 2.52156 R2 2.80591 0.00314 -0.00065 0.00975 0.00910 2.81501 R3 2.04461 0.00034 -0.00044 0.00070 0.00026 2.04487 R4 2.80591 0.00314 -0.00065 0.00975 0.00910 2.81501 R5 2.04461 0.00034 -0.00044 0.00070 0.00026 2.04487 R6 2.64682 -0.00380 -0.00045 -0.00970 -0.01016 2.63667 R7 2.26910 -0.00618 -0.00081 -0.00712 -0.00793 2.26117 R8 2.64682 -0.00380 -0.00045 -0.00970 -0.01016 2.63666 R9 2.26910 -0.00618 -0.00081 -0.00712 -0.00793 2.26117 A1 1.89501 -0.00223 0.00028 -0.00783 -0.00752 1.88749 A2 2.26007 0.00078 -0.00042 0.00157 0.00115 2.26121 A3 2.12811 0.00145 0.00013 0.00625 0.00638 2.13449 A4 1.89501 -0.00223 0.00028 -0.00783 -0.00752 1.88749 A5 2.26007 0.00078 -0.00042 0.00157 0.00115 2.26121 A6 2.12811 0.00145 0.00013 0.00625 0.00638 2.13449 A7 1.86555 0.00372 -0.00066 0.01473 0.01407 1.87962 A8 2.27838 -0.00290 -0.00198 -0.01313 -0.01511 2.26326 A9 2.13926 -0.00082 0.00264 -0.00160 0.00104 2.14030 A10 1.90366 -0.00298 0.00074 -0.01381 -0.01310 1.89057 A11 1.86555 0.00372 -0.00066 0.01473 0.01407 1.87962 A12 2.27837 -0.00290 -0.00198 -0.01313 -0.01511 2.26326 A13 2.13926 -0.00082 0.00264 -0.00160 0.00104 2.14030 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006183 0.000450 NO RMS Force 0.002273 0.000300 NO Maximum Displacement 0.019333 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-2.595803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031333 0.000000 0.007185 2 6 0 0.031334 0.000000 1.341540 3 6 0 1.446893 0.000000 1.805450 4 8 0 2.263839 0.000000 0.674362 5 6 0 1.446893 0.000000 -0.456725 6 8 0 1.886022 0.000000 -1.569792 7 8 0 1.886023 0.000000 2.918516 8 1 0 -0.802943 0.000000 -0.681956 9 1 0 -0.802943 0.000000 2.030681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334354 0.000000 3 C 2.288573 1.489638 0.000000 4 O 2.330066 2.330066 1.395264 0.000000 5 C 1.489638 2.288573 2.262175 1.395263 0.000000 6 O 2.434487 3.451915 3.403688 2.275735 1.196558 7 O 3.451915 2.434487 1.196558 2.275736 3.403687 8 H 1.082096 2.188733 3.353945 3.353319 2.261082 9 H 2.188733 1.082096 2.261082 3.353320 3.353946 6 7 8 9 6 O 0.000000 7 O 4.488308 0.000000 8 H 2.831745 4.493766 0.000000 9 H 4.493766 2.831746 2.712637 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257065 0.667177 0.000000 2 6 0 1.257065 -0.667177 0.000000 3 6 0 -0.158495 -1.131088 0.000000 4 8 0 -0.975441 0.000000 0.000000 5 6 0 -0.158495 1.131087 0.000000 6 8 0 -0.597624 2.244154 0.000000 7 8 0 -0.597624 -2.244154 0.000000 8 1 0 2.091341 1.356318 0.000000 9 1 0 2.091341 -1.356319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8467225 2.4508733 1.8048160 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted basis functions of A' symmetry. There are 28 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 274.4758715508 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 81 28 NBsUse= 109 1.00D-06 NBFU= 81 28 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=19032667. SCF Done: E(RB3LYP) = -379.289522081 A.U. after 18 cycles Convg = 0.3506D-08 -V/T = 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000636680 0.000000000 -0.000555846 2 6 -0.000636728 0.000000000 0.000555857 3 6 0.000770595 0.000000000 -0.001065984 4 8 -0.002385684 0.000000000 0.000000211 5 6 0.000770337 0.000000000 0.001065710 6 8 0.000818835 0.000000000 -0.002139938 7 8 0.000818802 0.000000000 0.002139993 8 1 0.000240262 0.000000000 -0.000443467 9 1 0.000240262 0.000000000 0.000443464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385684 RMS 0.000894181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002291167 RMS 0.000742715 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-04 DEPred=-2.60D-04 R= 8.44D-01 SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2466D-01 Trust test= 8.44D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.01021 0.01233 0.01611 0.01780 Eigenvalues --- 0.02169 0.16000 0.16134 0.21840 0.22731 Eigenvalues --- 0.25000 0.30311 0.31116 0.33767 0.34751 Eigenvalues --- 0.35313 0.39568 0.43005 0.54602 0.96947 Eigenvalues --- 1.01998 RFO step: Lambda=-2.56355481D-05 EMin= 9.88409655D-03 Quartic linear search produced a step of -0.13563. Iteration 1 RMS(Cart)= 0.00204996 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 7.07D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52156 0.00176 0.00031 0.00260 0.00290 2.52446 R2 2.81501 0.00061 -0.00123 0.00339 0.00216 2.81717 R3 2.04487 0.00010 -0.00003 0.00034 0.00031 2.04517 R4 2.81501 0.00061 -0.00123 0.00339 0.00216 2.81717 R5 2.04487 0.00010 -0.00003 0.00034 0.00031 2.04517 R6 2.63667 -0.00045 0.00138 -0.00277 -0.00139 2.63527 R7 2.26117 0.00229 0.00108 0.00075 0.00182 2.26299 R8 2.63666 -0.00045 0.00138 -0.00277 -0.00139 2.63527 R9 2.26117 0.00229 0.00108 0.00075 0.00182 2.26299 A1 1.88749 -0.00003 0.00102 -0.00092 0.00010 1.88759 A2 2.26121 0.00052 -0.00016 0.00274 0.00259 2.26380 A3 2.13449 -0.00049 -0.00087 -0.00183 -0.00269 2.13179 A4 1.88749 -0.00003 0.00102 -0.00092 0.00010 1.88759 A5 2.26121 0.00052 -0.00016 0.00274 0.00259 2.26380 A6 2.13449 -0.00049 -0.00087 -0.00183 -0.00269 2.13179 A7 1.87962 -0.00084 -0.00191 -0.00048 -0.00238 1.87723 A8 2.26326 0.00039 0.00205 -0.00101 0.00104 2.26431 A9 2.14030 0.00045 -0.00014 0.00148 0.00134 2.14165 A10 1.89057 0.00174 0.00178 0.00279 0.00457 1.89513 A11 1.87962 -0.00084 -0.00191 -0.00048 -0.00239 1.87723 A12 2.26326 0.00039 0.00205 -0.00101 0.00104 2.26431 A13 2.14030 0.00045 -0.00014 0.00148 0.00134 2.14165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.005725 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-1.840158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030410 0.000000 0.006418 2 6 0 0.030410 0.000000 1.342307 3 6 0 1.447009 0.000000 1.806715 4 8 0 2.260938 0.000000 0.674362 5 6 0 1.447009 0.000000 -0.457990 6 8 0 1.887540 0.000000 -1.571539 7 8 0 1.887541 0.000000 2.920263 8 1 0 -0.802203 0.000000 -0.684985 9 1 0 -0.802202 0.000000 2.033711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335889 0.000000 3 C 2.290812 1.490780 0.000000 4 O 2.328391 2.328391 1.394527 0.000000 5 C 1.490780 2.290812 2.264705 1.394526 0.000000 6 O 2.436981 3.455348 3.406856 2.276729 1.197522 7 O 3.455348 2.436981 1.197522 2.276729 3.406855 8 H 1.082258 2.191611 3.356713 3.351217 2.260636 9 H 2.191611 1.082258 2.260636 3.351217 3.356713 6 7 8 9 6 O 0.000000 7 O 4.491802 0.000000 8 H 2.832082 4.498059 0.000000 9 H 4.498059 2.832083 2.718696 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257845 0.667945 0.000000 2 6 0 1.257845 -0.667945 0.000000 3 6 0 -0.158753 -1.132353 0.000000 4 8 0 -0.972683 0.000000 0.000000 5 6 0 -0.158753 1.132352 0.000000 6 8 0 -0.599285 2.245901 0.000000 7 8 0 -0.599285 -2.245901 0.000000 8 1 0 2.090458 1.359348 0.000000 9 1 0 2.090458 -1.359348 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8449222 2.4465921 1.8023685 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted basis functions of A' symmetry. There are 28 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 274.3395368649 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 81 28 NBsUse= 109 1.00D-06 NBFU= 81 28 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=19032667. SCF Done: E(RB3LYP) = -379.289542959 A.U. after 9 cycles Convg = 0.1346D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000222392 0.000000000 0.000476530 2 6 -0.000222439 0.000000000 -0.000476511 3 6 0.000200487 0.000000000 -0.000561250 4 8 -0.000583584 0.000000000 0.000000141 5 6 0.000200345 0.000000000 0.000560971 6 8 0.000191787 0.000000000 -0.000343424 7 8 0.000191792 0.000000000 0.000343543 8 1 0.000122004 0.000000000 -0.000116262 9 1 0.000122002 0.000000000 0.000116262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583584 RMS 0.000270117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000430498 RMS 0.000157212 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-05 DEPred=-1.84D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 9.71D-03 DXNew= 8.4853D-01 2.9145D-02 Trust test= 1.13D+00 RLast= 9.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00988 0.01021 0.01235 0.01612 0.01782 Eigenvalues --- 0.02172 0.14298 0.16000 0.22484 0.22731 Eigenvalues --- 0.25000 0.28048 0.31119 0.33552 0.34751 Eigenvalues --- 0.35146 0.38082 0.43013 0.60318 0.96947 Eigenvalues --- 0.97218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.58358557D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15917 -0.15917 Iteration 1 RMS(Cart)= 0.00070552 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 2.17D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52446 -0.00026 0.00046 -0.00085 -0.00038 2.52408 R2 2.81717 0.00013 0.00034 0.00036 0.00070 2.81787 R3 2.04517 -0.00002 0.00005 -0.00011 -0.00006 2.04511 R4 2.81717 0.00013 0.00034 0.00036 0.00070 2.81787 R5 2.04517 -0.00002 0.00005 -0.00011 -0.00006 2.04511 R6 2.63527 -0.00043 -0.00022 -0.00119 -0.00141 2.63386 R7 2.26299 0.00039 0.00029 0.00018 0.00047 2.26346 R8 2.63527 -0.00043 -0.00022 -0.00119 -0.00141 2.63386 R9 2.26299 0.00039 0.00029 0.00018 0.00047 2.26346 A1 1.88759 -0.00005 0.00002 -0.00024 -0.00023 1.88736 A2 2.26380 0.00020 0.00041 0.00109 0.00150 2.26531 A3 2.13179 -0.00014 -0.00043 -0.00085 -0.00128 2.13052 A4 1.88759 -0.00005 0.00002 -0.00024 -0.00023 1.88736 A5 2.26380 0.00020 0.00041 0.00109 0.00150 2.26531 A6 2.13179 -0.00014 -0.00043 -0.00085 -0.00128 2.13052 A7 1.87723 -0.00002 -0.00038 0.00024 -0.00014 1.87710 A8 2.26431 0.00007 0.00017 0.00000 0.00016 2.26447 A9 2.14165 -0.00005 0.00021 -0.00024 -0.00003 2.14162 A10 1.89513 0.00015 0.00073 0.00000 0.00073 1.89587 A11 1.87723 -0.00002 -0.00038 0.00024 -0.00014 1.87710 A12 2.26431 0.00007 0.00017 0.00000 0.00016 2.26447 A13 2.14165 -0.00005 0.00021 -0.00024 -0.00003 2.14162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-1.498408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029896 0.000000 0.006520 2 6 0 0.029896 0.000000 1.342205 3 6 0 1.446954 0.000000 1.806405 4 8 0 2.260033 0.000000 0.674362 5 6 0 1.446953 0.000000 -0.457681 6 8 0 1.888012 0.000000 -1.571289 7 8 0 1.888013 0.000000 2.920013 8 1 0 -0.801652 0.000000 -0.686115 9 1 0 -0.801652 0.000000 2.034840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335686 0.000000 3 C 2.290773 1.491152 0.000000 4 O 2.327987 2.327987 1.393779 0.000000 5 C 1.491152 2.290773 2.264086 1.393779 0.000000 6 O 2.437638 3.455582 3.406369 2.276257 1.197771 7 O 3.455582 2.437638 1.197771 2.276257 3.406369 8 H 1.082227 2.192158 3.356916 3.350345 2.260179 9 H 2.192158 1.082227 2.260179 3.350346 3.356916 6 7 8 9 6 O 0.000000 7 O 4.491302 0.000000 8 H 2.831577 4.498718 0.000000 9 H 4.498718 2.831577 2.720955 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258251 0.667843 0.000000 2 6 0 1.258251 -0.667843 0.000000 3 6 0 -0.158806 -1.132043 0.000000 4 8 0 -0.971886 0.000000 0.000000 5 6 0 -0.158807 1.132043 0.000000 6 8 0 -0.599865 2.245651 0.000000 7 8 0 -0.599866 -2.245651 0.000000 8 1 0 2.089799 1.360478 0.000000 9 1 0 2.089799 -1.360478 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8433482 2.4471818 1.8025793 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted basis functions of A' symmetry. There are 28 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 274.3555775005 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 81 28 NBsUse= 109 1.00D-06 NBFU= 81 28 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=19032667. SCF Done: E(RB3LYP) = -379.289544638 A.U. after 8 cycles Convg = 0.2670D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020551 0.000000000 0.000096633 2 6 -0.000020571 0.000000000 -0.000096618 3 6 0.000011710 0.000000000 -0.000059327 4 8 -0.000019646 0.000000000 0.000000077 5 6 0.000011627 0.000000000 0.000059191 6 8 -0.000004554 0.000000000 0.000003907 7 8 -0.000004561 0.000000000 -0.000003861 8 1 0.000023272 0.000000000 -0.000032521 9 1 0.000023273 0.000000000 0.000032519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096633 RMS 0.000033593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071077 RMS 0.000023129 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= -1.68D-06 DEPred=-1.50D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 3.75D-03 DXNew= 8.4853D-01 1.1259D-02 Trust test= 1.12D+00 RLast= 3.75D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00988 0.01021 0.01235 0.01612 0.01784 Eigenvalues --- 0.02174 0.12297 0.16000 0.22731 0.22741 Eigenvalues --- 0.25000 0.29778 0.31118 0.33460 0.34751 Eigenvalues --- 0.35178 0.37380 0.43014 0.59723 0.96947 Eigenvalues --- 0.97917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.19945879D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19111 -0.21954 0.02843 Iteration 1 RMS(Cart)= 0.00017542 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.67D-15 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52408 -0.00007 -0.00016 0.00004 -0.00012 2.52396 R2 2.81787 0.00000 0.00007 -0.00004 0.00004 2.81791 R3 2.04511 0.00000 -0.00002 0.00003 0.00001 2.04512 R4 2.81787 0.00000 0.00007 -0.00004 0.00004 2.81791 R5 2.04511 0.00000 -0.00002 0.00003 0.00001 2.04512 R6 2.63386 -0.00005 -0.00023 0.00003 -0.00020 2.63366 R7 2.26346 -0.00001 0.00004 -0.00002 0.00001 2.26347 R8 2.63386 -0.00005 -0.00023 0.00003 -0.00020 2.63366 R9 2.26346 -0.00001 0.00004 -0.00002 0.00001 2.26347 A1 1.88736 -0.00001 -0.00005 -0.00001 -0.00006 1.88730 A2 2.26531 0.00005 0.00021 0.00018 0.00040 2.26570 A3 2.13052 -0.00004 -0.00017 -0.00017 -0.00034 2.13018 A4 1.88736 -0.00001 -0.00005 -0.00001 -0.00006 1.88730 A5 2.26531 0.00005 0.00021 0.00018 0.00040 2.26570 A6 2.13052 -0.00004 -0.00017 -0.00017 -0.00034 2.13018 A7 1.87710 0.00003 0.00004 0.00005 0.00009 1.87718 A8 2.26447 -0.00002 0.00000 -0.00010 -0.00010 2.26437 A9 2.14162 -0.00001 -0.00004 0.00005 0.00001 2.14163 A10 1.89587 -0.00003 0.00001 -0.00007 -0.00006 1.89581 A11 1.87710 0.00003 0.00004 0.00005 0.00009 1.87718 A12 2.26447 -0.00002 0.00000 -0.00010 -0.00010 2.26437 A13 2.14162 -0.00001 -0.00004 0.00005 0.00001 2.14163 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-4.876458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3357 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4912 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4912 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3938 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1978 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3938 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1378 -DE/DX = 0.0 ! ! A2 A(2,1,8) 129.7925 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.0697 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1378 -DE/DX = 0.0 ! ! A5 A(1,2,9) 129.7925 -DE/DX = 0.0 ! ! A6 A(3,2,9) 122.0697 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5497 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.7445 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7059 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.6251 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.5497 -DE/DX = 0.0 ! ! A12 A(1,5,6) 129.7445 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.7059 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029896 0.000000 0.006520 2 6 0 0.029896 0.000000 1.342205 3 6 0 1.446954 0.000000 1.806405 4 8 0 2.260033 0.000000 0.674362 5 6 0 1.446953 0.000000 -0.457681 6 8 0 1.888012 0.000000 -1.571289 7 8 0 1.888013 0.000000 2.920013 8 1 0 -0.801652 0.000000 -0.686115 9 1 0 -0.801652 0.000000 2.034840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335686 0.000000 3 C 2.290773 1.491152 0.000000 4 O 2.327987 2.327987 1.393779 0.000000 5 C 1.491152 2.290773 2.264086 1.393779 0.000000 6 O 2.437638 3.455582 3.406369 2.276257 1.197771 7 O 3.455582 2.437638 1.197771 2.276257 3.406369 8 H 1.082227 2.192158 3.356916 3.350345 2.260179 9 H 2.192158 1.082227 2.260179 3.350346 3.356916 6 7 8 9 6 O 0.000000 7 O 4.491302 0.000000 8 H 2.831577 4.498718 0.000000 9 H 4.498718 2.831577 2.720955 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258251 0.667843 0.000000 2 6 0 1.258251 -0.667843 0.000000 3 6 0 -0.158806 -1.132043 0.000000 4 8 0 -0.971886 0.000000 0.000000 5 6 0 -0.158807 1.132043 0.000000 6 8 0 -0.599865 2.245651 0.000000 7 8 0 -0.599866 -2.245651 0.000000 8 1 0 2.089799 1.360478 0.000000 9 1 0 2.089799 -1.360478 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8433482 2.4471818 1.8025793 ********************************************************************** 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 -19.18058 -19.18058 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15248 -1.08986 -1.05185 Alpha occ. eigenvalues -- -0.85816 -0.70973 -0.64285 -0.60604 -0.52410 Alpha occ. eigenvalues -- -0.50822 -0.48823 -0.47197 -0.45196 -0.42646 Alpha occ. eigenvalues -- -0.42008 -0.34699 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11714 0.02378 0.05104 0.08975 0.12217 Alpha virt. eigenvalues -- 0.14149 0.18409 0.21128 0.27817 0.29617 Alpha virt. eigenvalues -- 0.38958 0.39427 0.46758 0.48057 0.49205 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58268 0.59877 0.62344 Alpha virt. eigenvalues -- 0.63885 0.64857 0.74305 0.75738 0.79808 Alpha virt. eigenvalues -- 0.80607 0.84892 0.89712 0.92559 0.95136 Alpha virt. eigenvalues -- 0.96289 0.99207 1.01924 1.02255 1.07472 Alpha virt. eigenvalues -- 1.12101 1.12773 1.29045 1.31573 1.34270 Alpha virt. eigenvalues -- 1.35568 1.41022 1.46622 1.49179 1.50479 Alpha virt. eigenvalues -- 1.59367 1.70039 1.73204 1.73928 1.76523 Alpha virt. eigenvalues -- 1.76959 1.77833 1.78246 1.79951 1.90524 Alpha virt. eigenvalues -- 1.92706 1.97066 2.03896 2.05345 2.10186 Alpha virt. eigenvalues -- 2.22307 2.24728 2.27972 2.30514 2.49421 Alpha virt. eigenvalues -- 2.50496 2.59197 2.61028 2.61889 2.66441 Alpha virt. eigenvalues -- 2.73540 2.79891 2.90839 2.95321 3.00331 Alpha virt. eigenvalues -- 3.12287 3.20108 3.93493 3.97146 4.07764 Alpha virt. eigenvalues -- 4.31372 4.33417 4.42575 4.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221368 0.464482 -0.028187 -0.097195 0.337154 -0.069343 2 C 0.464482 5.221368 0.337153 -0.097195 -0.028187 0.004177 3 C -0.028187 0.337153 4.302592 0.228991 -0.038025 -0.000109 4 O -0.097195 -0.097195 0.228991 8.316978 0.228991 -0.062864 5 C 0.337154 -0.028187 -0.038025 0.228991 4.302591 0.608666 6 O -0.069343 0.004177 -0.000109 -0.062864 0.608666 7.933951 7 O 0.004177 -0.069343 0.608666 -0.062864 -0.000109 -0.000026 8 H 0.358013 -0.029664 0.004139 0.002360 -0.027255 -0.000045 9 H -0.029664 0.358013 -0.027255 0.002360 0.004139 -0.000037 7 8 9 1 C 0.004177 0.358013 -0.029664 2 C -0.069343 -0.029664 0.358013 3 C 0.608666 0.004139 -0.027255 4 O -0.062864 0.002360 0.002360 5 C -0.000109 -0.027255 0.004139 6 O -0.000026 -0.000045 -0.000037 7 O 7.933950 -0.000037 -0.000045 8 H -0.000037 0.501439 -0.001872 9 H -0.000045 -0.001872 0.501439 Mulliken atomic charges: 1 1 C -0.160805 2 C -0.160805 3 C 0.612035 4 O -0.459562 5 C 0.612035 6 O -0.414370 7 O -0.414370 8 H 0.192920 9 H 0.192920 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032115 2 C 0.032116 3 C 0.612035 4 O -0.459562 5 C 0.612035 6 O -0.414370 7 O -0.414370 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 611.7377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0721 Y= 0.0000 Z= 0.0000 Tot= 4.0721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6245 YY= -46.9573 ZZ= -36.7065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1383 YY= -7.1945 ZZ= 3.0563 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4596 YYY= 0.0000 ZZZ= 0.0000 XYY= 11.1300 XXY= 0.0000 XXZ= 0.0000 XZZ= -4.2866 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.1388 YYYY= -547.8303 ZZZZ= -31.0831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.4988 XXZZ= -43.5456 YYZZ= -80.8999 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743555775005D+02 E-N=-1.436255248081D+03 KE= 3.759862833006D+02 Symmetry A' KE= 3.617815029345D+02 Symmetry A" KE= 1.420478036609D+01 B after Tr= 2.457657 0.000000 1.274360 Rot= 0.000000 0.000000 0.707107 -0.707107 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 O,3,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,5,D6,0 Variables: B1=1.33568577 B2=1.49115198 B3=1.39377894 B4=1.39377862 B5=1.19777135 B6=1.19777129 B7=1.08222692 B8=1.08222693 A1=108.13777543 A2=107.54966359 A3=108.62511604 A4=122.70587178 A5=129.74447766 A6=129.79247784 A7=129.79247911 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C4H2O3\SCAN-USER-1\20-Mar-201 1\0\\# opt b3lyp/6-31g(d) geom=connectivity\\[No Title]\\0,1\C,0.02989 56727,0.,0.0065197212\C,0.0298958567,0.,1.3422054886\C,1.4469535966,0. ,1.8064054424\O,2.2600327344,0.,0.674362132\C,1.4469533568,0.,-0.45768 06074\O,1.8880121455,0.,-1.5712888638\O,1.8880130379,0.,2.9200133751\H ,-0.801652476,0.,-0.6861149487\H,-0.8016520889,0.,2.0348404086\\Versio n=EM64L-G09RevB.01\State=1-A'\HF=-379.2895446\RMSD=2.670e-09\RMSF=3.35 9e-05\Dipole=-1.6021041,0.,0.0000009\Quadrupole=3.0767094,2.2722573,-5 .3489667,0.,-0.0000011,0.\PG=CS [SG(C4H2O3)]\\@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 2 minutes 12.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 20:36:30 2011.