Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87757/Gau-11060.inp" -scrdir="/home/scan-user-1/run/87757/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11061. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6484668.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver= 9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. -0.9473 0.00002 C 1.11407 -0.16706 0.00001 O 2.20369 -0.59957 -0.00002 C -1.11407 -0.16706 0.00001 O -2.20369 -0.59957 -0.00002 C 0.65853 1.25263 0.00001 H 1.34716 2.07236 -0.00003 C -0.65853 1.25263 0.00001 H -1.34716 2.07236 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3601 estimate D2E/DX2 ! ! R2 R(1,4) 1.3601 estimate D2E/DX2 ! ! R3 R(2,3) 1.1723 estimate D2E/DX2 ! ! R4 R(2,6) 1.491 estimate D2E/DX2 ! ! R5 R(4,5) 1.1723 estimate D2E/DX2 ! ! R6 R(4,8) 1.491 estimate D2E/DX2 ! ! R7 R(6,7) 1.0706 estimate D2E/DX2 ! ! R8 R(6,8) 1.3171 estimate D2E/DX2 ! ! R9 R(8,9) 1.0706 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9887 estimate D2E/DX2 ! ! A2 A(1,2,3) 123.3444 estimate D2E/DX2 ! ! A3 A(1,2,6) 107.2157 estimate D2E/DX2 ! ! A4 A(3,2,6) 129.4399 estimate D2E/DX2 ! ! A5 A(1,4,5) 123.3443 estimate D2E/DX2 ! ! A6 A(1,4,8) 107.2157 estimate D2E/DX2 ! ! A7 A(5,4,8) 129.4401 estimate D2E/DX2 ! ! A8 A(2,6,7) 122.1776 estimate D2E/DX2 ! ! A9 A(2,6,8) 107.7899 estimate D2E/DX2 ! ! A10 A(7,6,8) 130.0325 estimate D2E/DX2 ! ! A11 A(4,8,6) 107.79 estimate D2E/DX2 ! ! A12 A(4,8,9) 122.1775 estimate D2E/DX2 ! ! A13 A(6,8,9) 130.0324 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.9974 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 0.0005 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 179.9975 estimate D2E/DX2 ! ! D4 D(2,1,4,8) -0.0005 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -179.9983 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -0.0002 estimate D2E/DX2 ! ! D7 D(3,2,6,7) -0.0006 estimate D2E/DX2 ! ! D8 D(3,2,6,8) 179.9975 estimate D2E/DX2 ! ! D9 D(1,4,8,6) 0.0004 estimate D2E/DX2 ! ! D10 D(1,4,8,9) 179.9983 estimate D2E/DX2 ! ! D11 D(5,4,8,6) -179.9975 estimate D2E/DX2 ! ! D12 D(5,4,8,9) 0.0005 estimate D2E/DX2 ! ! D13 D(2,6,8,4) -0.0001 estimate D2E/DX2 ! ! D14 D(2,6,8,9) -179.9979 estimate D2E/DX2 ! ! D15 D(7,6,8,4) 179.9978 estimate D2E/DX2 ! ! D16 D(7,6,8,9) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.947302 0.000024 2 6 0 1.114068 -0.167059 0.000014 3 8 0 2.203686 -0.599569 -0.000024 4 6 0 -1.114069 -0.167058 0.000013 5 8 0 -2.203686 -0.599569 -0.000024 6 6 0 0.658532 1.252626 0.000006 7 1 0 1.347160 2.072357 -0.000029 8 6 0 -0.658531 1.252626 0.000007 9 1 0 -1.347158 2.072357 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360120 0.000000 3 O 2.230953 1.172319 0.000000 4 C 1.360121 2.228137 3.345828 0.000000 5 O 2.230953 3.345827 4.407372 1.172319 0.000000 6 C 2.296377 1.490979 2.412079 2.271039 3.409240 7 H 3.306536 2.251514 2.805856 3.327556 4.443838 8 C 2.296377 2.271038 3.409239 1.490979 2.412080 9 H 3.306535 3.327554 4.443836 2.251513 2.805856 6 7 8 9 6 C 0.000000 7 H 1.070592 0.000000 8 C 1.317063 2.166738 0.000000 9 H 2.166737 2.694318 1.070591 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.947302 -0.000024 2 6 0 1.114068 0.167059 -0.000014 3 8 0 2.203686 0.599569 0.000024 4 6 0 -1.114069 0.167058 -0.000013 5 8 0 -2.203686 0.599569 0.000024 6 6 0 0.658532 -1.252626 -0.000006 7 1 0 1.347160 -2.072357 0.000029 8 6 0 -0.658531 -1.252626 -0.000007 9 1 0 -1.347158 -2.072357 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9548438 2.5369973 1.8589038 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6133943812 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.284876892 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0075 ********************************************************************** 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 -- -19.22793 -19.17621 -19.17621 -10.34881 -10.34879 Alpha occ. eigenvalues -- -10.24909 -10.24809 -1.17248 -1.10336 -1.06531 Alpha occ. eigenvalues -- -0.85947 -0.71209 -0.65309 -0.60739 -0.52302 Alpha occ. eigenvalues -- -0.52062 -0.48934 -0.47452 -0.45215 -0.43373 Alpha occ. eigenvalues -- -0.42117 -0.35021 -0.33268 -0.32722 -0.29764 Alpha virt. eigenvalues -- -0.10797 0.03701 0.05914 0.09743 0.13051 Alpha virt. eigenvalues -- 0.15550 0.19976 0.22244 0.28542 0.30672 Alpha virt. eigenvalues -- 0.40303 0.41484 0.46550 0.48094 0.49065 Alpha virt. eigenvalues -- 0.55177 0.56024 0.58714 0.60774 0.64127 Alpha virt. eigenvalues -- 0.65079 0.67092 0.74270 0.75415 0.80900 Alpha virt. eigenvalues -- 0.80987 0.85569 0.89738 0.92854 0.95310 Alpha virt. eigenvalues -- 0.96559 0.99435 1.02568 1.03140 1.08274 Alpha virt. eigenvalues -- 1.13304 1.13372 1.28547 1.31780 1.35130 Alpha virt. eigenvalues -- 1.36474 1.42464 1.47220 1.50653 1.52500 Alpha virt. eigenvalues -- 1.58954 1.70584 1.72678 1.75276 1.77615 Alpha virt. eigenvalues -- 1.77934 1.78242 1.79106 1.81525 1.93234 Alpha virt. eigenvalues -- 1.95560 1.98815 2.05624 2.09496 2.13151 Alpha virt. eigenvalues -- 2.23473 2.27426 2.32235 2.32403 2.53281 Alpha virt. eigenvalues -- 2.54641 2.62033 2.62257 2.64366 2.70534 Alpha virt. eigenvalues -- 2.76725 2.85299 2.94758 2.98316 3.04721 Alpha virt. eigenvalues -- 3.19271 3.23871 3.95284 3.98358 4.11735 Alpha virt. eigenvalues -- 4.35683 4.36913 4.45832 4.80954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.292338 0.243457 -0.068044 0.243456 -0.068044 -0.105506 2 C 0.243457 4.269545 0.637647 -0.044120 -0.000209 0.346118 3 O -0.068044 0.637647 7.903117 -0.000209 -0.000030 -0.074688 4 C 0.243456 -0.044120 -0.000209 4.269545 0.637647 -0.029811 5 O -0.068044 -0.000209 -0.000030 0.637647 7.903115 0.004446 6 C -0.105506 0.346118 -0.074688 -0.029811 0.004446 5.232518 7 H 0.002517 -0.028073 0.000048 0.004523 -0.000045 0.359718 8 C -0.105506 -0.029811 0.004446 0.346118 -0.074688 0.464979 9 H 0.002517 0.004523 -0.000045 -0.028073 0.000048 -0.030895 7 8 9 1 O 0.002517 -0.105506 0.002517 2 C -0.028073 -0.029811 0.004523 3 O 0.000048 0.004446 -0.000045 4 C 0.004523 0.346118 -0.028073 5 O -0.000045 -0.074688 0.000048 6 C 0.359718 0.464979 -0.030895 7 H 0.507618 -0.030895 -0.002197 8 C -0.030895 5.232518 0.359718 9 H -0.002197 0.359718 0.507618 Mulliken charges: 1 1 O -0.437183 2 C 0.600922 3 O -0.402240 4 C 0.600922 5 O -0.402239 6 C -0.166879 7 H 0.186787 8 C -0.166879 9 H 0.186787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.437183 2 C 0.600922 3 O -0.402240 4 C 0.600922 5 O -0.402239 6 C 0.019909 8 C 0.019909 Electronic spatial extent (au): = 595.7625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.8433 Z= -0.0001 Tot= 3.8433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6360 YY= -35.6539 ZZ= -36.4428 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0584 YY= 3.9236 ZZ= 3.1348 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.6328 ZZZ= 0.0001 XYY= 0.0000 XXY= -10.6848 XXZ= -0.0004 XZZ= 0.0000 YZZ= 4.3216 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.4302 YYYY= -197.1801 ZZZZ= -30.6832 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0007 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -105.8375 XXZZ= -78.0106 YYZZ= -42.8139 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.786133943812D+02 E-N=-1.445063749706D+03 KE= 3.764470765021D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000371 -0.030555887 0.000002165 2 6 -0.024843017 0.030064554 -0.000002019 3 8 0.048629520 -0.019859926 0.000000213 4 6 0.024844573 0.030064294 -0.000001490 5 8 -0.048630326 -0.019860040 0.000000062 6 6 0.014294900 -0.001431947 0.000000135 7 1 0.005819207 0.006505150 0.000000565 8 6 -0.014294940 -0.001431752 -0.000000202 9 1 -0.005819545 0.006505555 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.048630326 RMS 0.019302241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052526774 RMS 0.014150857 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 --- 0.01211 0.01265 0.01577 0.01858 0.02178 Eigenvalues --- 0.02508 0.16000 0.16000 0.22736 0.24772 Eigenvalues --- 0.25000 0.25000 0.31650 0.33151 0.37155 Eigenvalues --- 0.37155 0.49075 0.51264 0.60529 1.20059 Eigenvalues --- 1.20060 RFO step: Lambda=-8.51653195D-03 EMin= 1.21112657D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02327074 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57025 0.02543 0.00000 0.04825 0.04827 2.61852 R2 2.57026 0.02543 0.00000 0.04825 0.04827 2.61852 R3 2.21536 0.05253 0.00000 0.04344 0.04344 2.25880 R4 2.81754 0.00588 0.00000 0.01664 0.01663 2.83417 R5 2.21536 0.05253 0.00000 0.04344 0.04344 2.25880 R6 2.81754 0.00588 0.00000 0.01664 0.01663 2.83417 R7 2.02313 0.00872 0.00000 0.02295 0.02295 2.04608 R8 2.48889 0.02355 0.00000 0.03609 0.03607 2.52496 R9 2.02312 0.00872 0.00000 0.02295 0.02295 2.04608 A1 1.91966 -0.00261 0.00000 -0.00542 -0.00538 1.91429 A2 2.15277 -0.00023 0.00000 -0.00126 -0.00127 2.15150 A3 1.87127 -0.00068 0.00000 -0.00191 -0.00190 1.86937 A4 2.25915 0.00091 0.00000 0.00317 0.00317 2.26232 A5 2.15276 -0.00023 0.00000 -0.00126 -0.00127 2.15150 A6 1.87127 -0.00068 0.00000 -0.00191 -0.00190 1.86937 A7 2.25916 0.00091 0.00000 0.00317 0.00317 2.26232 A8 2.13240 -0.00127 0.00000 -0.00394 -0.00392 2.12848 A9 1.88129 0.00199 0.00000 0.00462 0.00459 1.88588 A10 2.26949 -0.00072 0.00000 -0.00068 -0.00067 2.26883 A11 1.88129 0.00199 0.00000 0.00462 0.00459 1.88588 A12 2.13240 -0.00127 0.00000 -0.00394 -0.00392 2.12848 A13 2.26949 -0.00072 0.00000 -0.00068 -0.00066 2.26883 D1 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D2 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D3 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D4 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D5 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D6 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D7 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D8 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D9 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D10 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D11 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D12 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D15 3.14155 0.00000 0.00000 0.00003 0.00003 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.052527 0.000015 NO RMS Force 0.014151 0.000010 NO Maximum Displacement 0.077048 0.000060 NO RMS Displacement 0.023263 0.000040 NO Predicted change in Energy=-4.306946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.966456 0.000021 2 6 0 1.132848 -0.168511 -0.000015 3 8 0 2.244458 -0.607924 0.000005 4 6 0 -1.132848 -0.168510 -0.000013 5 8 0 -2.244458 -0.607923 0.000005 6 6 0 0.668075 1.257436 -0.000009 7 1 0 1.363964 2.086930 -0.000013 8 6 0 -0.668074 1.257437 -0.000009 9 1 0 -1.363963 2.086931 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.385662 0.000000 3 O 2.272913 1.195308 0.000000 4 C 1.385663 2.265696 3.405771 0.000000 5 O 2.272914 3.405771 4.488915 1.195307 0.000000 6 C 2.322073 1.499780 2.442243 2.297095 3.458672 7 H 3.344184 2.267252 2.835050 3.364682 4.503659 8 C 2.322073 2.297096 3.458672 1.499780 2.442243 9 H 3.344185 3.364682 4.503659 2.267252 2.835051 6 7 8 9 6 C 0.000000 7 H 1.082739 0.000000 8 C 1.336149 2.194821 0.000000 9 H 2.194821 2.727927 1.082739 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.962107 -0.000022 2 6 0 1.132848 0.164162 0.000014 3 8 0 2.244458 0.603574 -0.000006 4 6 0 -1.132848 0.164161 0.000012 5 8 0 -2.244458 0.603575 -0.000006 6 6 0 0.668074 -1.261786 0.000008 7 1 0 1.363963 -2.091280 0.000012 8 6 0 -0.668075 -1.261786 0.000008 9 1 0 -1.363964 -2.091280 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8333742 2.4483804 1.8025363 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4853605722 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.19D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289321786 A.U. after 13 cycles NFock= 13 Conv=0.23D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000293 -0.010092337 -0.000004332 2 6 -0.003397452 0.010409653 0.000006671 3 8 0.003132878 -0.002480890 -0.000002104 4 6 0.003398009 0.010409405 0.000005855 5 8 -0.003133159 -0.002480949 -0.000001826 6 6 0.000499569 -0.002726990 -0.000002534 7 1 -0.000395846 -0.000155469 0.000000222 8 6 -0.000499580 -0.002726919 -0.000002256 9 1 0.000395874 -0.000155504 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010409653 RMS 0.003797349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004811101 RMS 0.001800987 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= -4.44D-03 DEPred=-4.31D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2136D-01 Trust test= 1.03D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01210 0.01264 0.01575 0.01866 0.02179 Eigenvalues --- 0.02510 0.16000 0.16005 0.22735 0.24532 Eigenvalues --- 0.24953 0.25000 0.31699 0.33567 0.37155 Eigenvalues --- 0.37747 0.46155 0.51289 0.61998 1.15952 Eigenvalues --- 1.20060 RFO step: Lambda=-3.11012081D-04 EMin= 1.20975010D-02 Quartic linear search produced a step of 0.07673. Iteration 1 RMS(Cart)= 0.00357937 RMS(Int)= 0.00002870 Iteration 2 RMS(Cart)= 0.00003637 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61852 0.00383 0.00370 0.00681 0.01053 2.62905 R2 2.61852 0.00383 0.00370 0.00681 0.01053 2.62905 R3 2.25880 0.00383 0.00333 0.00181 0.00514 2.26395 R4 2.83417 -0.00317 0.00128 -0.01112 -0.00985 2.82432 R5 2.25880 0.00383 0.00333 0.00181 0.00514 2.26395 R6 2.83417 -0.00317 0.00128 -0.01112 -0.00985 2.82432 R7 2.04608 -0.00037 0.00176 -0.00179 -0.00003 2.04605 R8 2.52496 -0.00130 0.00277 -0.00414 -0.00139 2.52356 R9 2.04608 -0.00037 0.00176 -0.00179 -0.00003 2.04605 A1 1.91429 -0.00481 -0.00041 -0.01710 -0.01747 1.89682 A2 2.15150 -0.00230 -0.00010 -0.01017 -0.01027 2.14123 A3 1.86937 0.00198 -0.00015 0.00922 0.00909 1.87846 A4 2.26232 0.00031 0.00024 0.00094 0.00118 2.26350 A5 2.15150 -0.00230 -0.00010 -0.01017 -0.01027 2.14123 A6 1.86937 0.00198 -0.00015 0.00922 0.00909 1.87846 A7 2.26232 0.00031 0.00024 0.00094 0.00118 2.26350 A8 2.12848 0.00000 -0.00030 0.00176 0.00148 2.12996 A9 1.88588 0.00042 0.00035 -0.00067 -0.00035 1.88553 A10 2.26883 -0.00042 -0.00005 -0.00109 -0.00113 2.26770 A11 1.88588 0.00042 0.00035 -0.00067 -0.00035 1.88553 A12 2.12848 0.00000 -0.00030 0.00176 0.00148 2.12996 A13 2.26883 -0.00042 -0.00005 -0.00109 -0.00113 2.26770 D1 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14154 D2 0.00005 0.00000 0.00000 -0.00015 -0.00014 -0.00010 D3 3.14159 0.00000 0.00000 -0.00005 -0.00004 3.14155 D4 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 D5 3.14157 0.00000 0.00000 0.00009 0.00008 -3.14153 D6 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D7 0.00003 0.00000 0.00000 -0.00014 -0.00013 -0.00010 D8 -3.14157 0.00000 0.00001 -0.00013 -0.00013 3.14149 D9 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D10 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14153 D11 3.14157 0.00000 0.00000 0.00012 0.00012 -3.14150 D12 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00009 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004811 0.000015 NO RMS Force 0.001801 0.000010 NO Maximum Displacement 0.017186 0.000060 NO RMS Displacement 0.003582 0.000040 NO Predicted change in Energy=-1.742512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975550 -0.000005 2 6 0 1.130362 -0.164493 0.000047 3 8 0 2.243825 -0.606615 -0.000032 4 6 0 -1.130362 -0.164492 0.000043 5 8 0 -2.243825 -0.606614 -0.000031 6 6 0 0.667706 1.256661 -0.000002 7 1 0 1.362650 2.086925 -0.000031 8 6 0 -0.667706 1.256661 -0.000001 9 1 0 -1.362649 2.086926 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.391234 0.000000 3 O 2.273954 1.198029 0.000000 4 C 1.391235 2.260724 3.403030 0.000000 5 O 2.273954 3.403030 4.487651 1.198028 0.000000 6 C 2.329935 1.494566 2.440481 2.291882 3.456705 7 H 3.351951 2.263370 2.834013 3.359165 4.501313 8 C 2.329935 2.291882 3.456705 1.494566 2.440481 9 H 3.351951 3.359165 4.501313 2.263370 2.834013 6 7 8 9 6 C 0.000000 7 H 1.082722 0.000000 8 C 1.335412 2.193555 0.000000 9 H 2.193555 2.725299 1.082722 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.970943 0.000003 2 6 0 1.130362 0.159886 -0.000049 3 8 0 2.243825 0.602007 0.000031 4 6 0 -1.130362 0.159885 -0.000045 5 8 0 -2.243825 0.602007 0.000029 6 6 0 0.667706 -1.261268 0.000000 7 1 0 1.362650 -2.091533 0.000029 8 6 0 -0.667706 -1.261268 -0.000001 9 1 0 -1.362650 -2.091533 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8195205 2.4512881 1.8031447 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3508420522 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289515942 A.U. after 10 cycles NFock= 10 Conv=0.58D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000188 -0.000755909 0.000012082 2 6 0.001418169 0.001913620 -0.000019365 3 8 -0.000305573 0.000266211 0.000006967 4 6 -0.001417867 0.001913448 -0.000017463 5 8 0.000305470 0.000266209 0.000006302 6 6 0.000605391 -0.001500529 0.000006397 7 1 -0.000244867 -0.000301274 -0.000000223 8 6 -0.000605416 -0.001500489 0.000005643 9 1 0.000244881 -0.000301287 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913620 RMS 0.000811563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731833 RMS 0.000541785 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= -1.94D-04 DEPred=-1.74D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 5.4047D-01 1.0226D-01 Trust test= 1.11D+00 RLast= 3.41D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.01261 0.01569 0.01863 0.02177 Eigenvalues --- 0.02508 0.16000 0.16007 0.22737 0.23653 Eigenvalues --- 0.25000 0.25203 0.31070 0.31693 0.37155 Eigenvalues --- 0.37472 0.44296 0.51246 0.62276 1.20060 Eigenvalues --- 1.20399 RFO step: Lambda=-3.40447407D-05 EMin= 1.20658927D-02 Quartic linear search produced a step of 0.11094. Iteration 1 RMS(Cart)= 0.00237215 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00117 0.00117 0.00287 0.00403 2.63309 R2 2.62905 0.00117 0.00117 0.00286 0.00403 2.63309 R3 2.26395 -0.00038 0.00057 -0.00010 0.00047 2.26442 R4 2.82432 -0.00173 -0.00109 -0.00556 -0.00665 2.81767 R5 2.26395 -0.00038 0.00057 -0.00010 0.00047 2.26442 R6 2.82432 -0.00173 -0.00109 -0.00556 -0.00665 2.81767 R7 2.04605 -0.00039 0.00000 -0.00096 -0.00096 2.04508 R8 2.52356 0.00030 -0.00015 0.00065 0.00050 2.52406 R9 2.04605 -0.00039 0.00000 -0.00096 -0.00096 2.04508 A1 1.89682 0.00004 -0.00194 0.00131 -0.00063 1.89619 A2 2.14123 0.00042 -0.00114 0.00195 0.00081 2.14204 A3 1.87846 -0.00053 0.00101 -0.00241 -0.00140 1.87705 A4 2.26350 0.00011 0.00013 0.00046 0.00059 2.26409 A5 2.14123 0.00042 -0.00114 0.00195 0.00081 2.14204 A6 1.87846 -0.00053 0.00101 -0.00241 -0.00140 1.87705 A7 2.26350 0.00011 0.00013 0.00046 0.00059 2.26409 A8 2.12996 -0.00026 0.00016 -0.00096 -0.00079 2.12917 A9 1.88553 0.00051 -0.00004 0.00176 0.00172 1.88724 A10 2.26770 -0.00025 -0.00012 -0.00080 -0.00093 2.26678 A11 1.88553 0.00051 -0.00004 0.00176 0.00172 1.88724 A12 2.12996 -0.00026 0.00016 -0.00096 -0.00079 2.12917 A13 2.26770 -0.00025 -0.00012 -0.00080 -0.00093 2.26678 D1 -3.14154 0.00000 0.00001 -0.00025 -0.00025 3.14140 D2 -0.00010 0.00001 -0.00002 0.00044 0.00042 0.00033 D3 3.14155 0.00000 0.00000 0.00022 0.00021 -3.14143 D4 0.00009 -0.00001 0.00002 -0.00043 -0.00042 -0.00032 D5 -3.14153 0.00000 0.00001 -0.00029 -0.00029 3.14137 D6 0.00006 0.00000 0.00001 -0.00028 -0.00027 -0.00021 D7 -0.00010 0.00000 -0.00001 0.00046 0.00045 0.00035 D8 3.14149 0.00001 -0.00001 0.00048 0.00046 -3.14123 D9 -0.00005 0.00000 -0.00001 0.00025 0.00025 0.00019 D10 3.14153 0.00000 -0.00001 0.00028 0.00027 -3.14138 D11 -3.14150 0.00000 0.00001 -0.00045 -0.00044 3.14125 D12 0.00009 0.00000 0.00001 -0.00042 -0.00041 -0.00032 D13 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D14 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D15 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001732 0.000015 NO RMS Force 0.000542 0.000010 NO Maximum Displacement 0.005422 0.000060 NO RMS Displacement 0.002373 0.000040 NO Predicted change in Energy=-1.897569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975449 0.000040 2 6 0 1.131840 -0.162790 -0.000167 3 8 0 2.246036 -0.603745 0.000130 4 6 0 -1.131840 -0.162789 -0.000155 5 8 0 -2.246036 -0.603745 0.000128 6 6 0 0.667838 1.254223 -0.000046 7 1 0 1.361686 2.084740 0.000040 8 6 0 -0.667838 1.254223 -0.000048 9 1 0 -1.361685 2.084741 0.000036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393369 0.000000 3 O 2.276585 1.198280 0.000000 4 C 1.393369 2.263680 3.406536 0.000000 5 O 2.276586 3.406536 4.492072 1.198280 0.000000 6 C 2.327540 1.491048 2.437777 2.290582 3.455822 7 H 3.349469 2.259252 2.830200 3.356942 4.499290 8 C 2.327541 2.290582 3.455822 1.491048 2.437777 9 H 3.349470 3.356942 4.499290 2.259252 2.830200 6 7 8 9 6 C 0.000000 7 H 1.082212 0.000000 8 C 1.335676 2.192881 0.000000 9 H 2.192881 2.723371 1.082212 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971512 -0.000041 2 6 0 1.131840 0.158853 0.000166 3 8 0 2.246036 0.599808 -0.000131 4 6 0 -1.131840 0.158853 0.000154 5 8 0 -2.246036 0.599809 -0.000129 6 6 0 0.667838 -1.258160 0.000045 7 1 0 1.361686 -2.088677 -0.000041 8 6 0 -0.667838 -1.258160 0.000048 9 1 0 -1.361686 -2.088677 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8459657 2.4465806 1.8024346 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3507254216 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289534283 A.U. after 10 cycles NFock= 10 Conv=0.50D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000110 -0.000329237 -0.000042527 2 6 0.000753956 -0.000161282 0.000067106 3 8 -0.000819824 0.000256054 -0.000024350 4 6 -0.000753784 -0.000161387 0.000061851 5 8 0.000819777 0.000256061 -0.000022512 6 6 0.000065225 0.000007761 -0.000021410 7 1 -0.000072316 0.000062126 0.000000422 8 6 -0.000065242 0.000007778 -0.000019321 9 1 0.000072318 0.000062127 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819824 RMS 0.000322677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856528 RMS 0.000205531 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-05 DEPred=-1.90D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.4047D-01 3.5530D-02 Trust test= 9.67D-01 RLast= 1.18D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01209 0.01261 0.01570 0.01866 0.02177 Eigenvalues --- 0.02508 0.15759 0.16000 0.22736 0.22738 Eigenvalues --- 0.25000 0.25233 0.31697 0.33516 0.37155 Eigenvalues --- 0.37435 0.43456 0.51247 0.62755 1.19210 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.59163063D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96658 0.03342 Iteration 1 RMS(Cart)= 0.00050743 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 0.00008 -0.00013 0.00040 0.00027 2.63335 R2 2.63309 0.00008 -0.00013 0.00040 0.00027 2.63335 R3 2.26442 -0.00086 -0.00002 -0.00067 -0.00068 2.26374 R4 2.81767 0.00005 0.00022 -0.00024 -0.00002 2.81765 R5 2.26442 -0.00086 -0.00002 -0.00067 -0.00068 2.26374 R6 2.81767 0.00005 0.00022 -0.00024 -0.00002 2.81765 R7 2.04508 0.00000 0.00003 -0.00005 -0.00001 2.04507 R8 2.52406 -0.00006 -0.00002 -0.00002 -0.00004 2.52402 R9 2.04508 0.00000 0.00003 -0.00005 -0.00001 2.04507 A1 1.89619 -0.00016 0.00002 -0.00046 -0.00044 1.89575 A2 2.14204 -0.00012 -0.00003 -0.00033 -0.00035 2.14169 A3 1.87705 0.00010 0.00005 0.00021 0.00025 1.87731 A4 2.26409 0.00002 -0.00002 0.00012 0.00010 2.26419 A5 2.14204 -0.00012 -0.00003 -0.00033 -0.00035 2.14169 A6 1.87705 0.00010 0.00005 0.00021 0.00025 1.87731 A7 2.26409 0.00002 -0.00002 0.00012 0.00010 2.26419 A8 2.12917 0.00011 0.00003 0.00057 0.00059 2.12976 A9 1.88724 -0.00002 -0.00006 0.00002 -0.00003 1.88721 A10 2.26678 -0.00009 0.00003 -0.00059 -0.00056 2.26622 A11 1.88724 -0.00002 -0.00006 0.00002 -0.00003 1.88721 A12 2.12917 0.00011 0.00003 0.00057 0.00059 2.12976 A13 2.26678 -0.00009 0.00003 -0.00059 -0.00056 2.26622 D1 3.14140 0.00001 0.00001 0.00074 0.00075 -3.14104 D2 0.00033 -0.00002 -0.00001 -0.00130 -0.00131 -0.00098 D3 -3.14143 -0.00001 -0.00001 -0.00066 -0.00066 3.14110 D4 -0.00032 0.00002 0.00001 0.00128 0.00129 0.00097 D5 3.14137 0.00001 0.00001 0.00088 0.00089 -3.14093 D6 -0.00021 0.00001 0.00001 0.00082 0.00083 0.00062 D7 0.00035 -0.00002 -0.00001 -0.00135 -0.00137 -0.00102 D8 -3.14123 -0.00002 -0.00002 -0.00141 -0.00143 3.14053 D9 0.00019 -0.00001 -0.00001 -0.00076 -0.00077 -0.00058 D10 -3.14138 -0.00001 -0.00001 -0.00085 -0.00086 3.14095 D11 3.14125 0.00002 0.00001 0.00135 0.00137 -3.14057 D12 -0.00032 0.00002 0.00001 0.00126 0.00128 0.00096 D13 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D14 3.14158 0.00000 0.00000 0.00007 0.00007 -3.14154 D15 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000857 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.001241 0.000060 NO RMS Displacement 0.000507 0.000040 NO Predicted change in Energy=-9.241784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975825 -0.000102 2 6 0 1.131777 -0.162837 0.000490 3 8 0 2.245577 -0.603810 -0.000371 4 6 0 -1.131777 -0.162836 0.000463 5 8 0 -2.245577 -0.603809 -0.000364 6 6 0 0.667828 1.254182 0.000095 7 1 0 1.361207 2.085081 -0.000181 8 6 0 -0.667827 1.254182 0.000100 9 1 0 -1.361206 2.085081 -0.000172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393510 0.000000 3 O 2.276184 1.197918 0.000000 4 C 1.393510 2.263554 3.406021 0.000000 5 O 2.276184 3.406021 4.491154 1.197918 0.000000 6 C 2.327859 1.491037 2.437504 2.290528 3.455439 7 H 3.349930 2.259595 2.830590 3.356799 4.498779 8 C 2.327859 2.290528 3.455439 1.491037 2.437504 9 H 3.349930 3.356799 4.498779 2.259595 2.830590 6 7 8 9 6 C 0.000000 7 H 1.082205 0.000000 8 C 1.335655 2.192572 0.000000 9 H 2.192572 2.722413 1.082205 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971801 0.000099 2 6 0 1.131777 0.158812 -0.000493 3 8 0 2.245577 0.599784 0.000368 4 6 0 -1.131777 0.158812 -0.000467 5 8 0 -2.245577 0.599784 0.000361 6 6 0 0.667827 -1.258207 -0.000098 7 1 0 1.361206 -2.089106 0.000178 8 6 0 -0.667827 -1.258207 -0.000103 9 1 0 -1.361206 -2.089106 0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8446577 2.4474376 1.8028091 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3707521851 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289535112 A.U. after 10 cycles NFock= 10 Conv=0.42D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000077 -0.000060356 0.000126941 2 6 0.000291326 -0.000083717 -0.000197756 3 8 -0.000205001 0.000069131 0.000071370 4 6 -0.000291211 -0.000083790 -0.000185617 5 8 0.000204971 0.000069135 0.000067132 6 6 -0.000001362 0.000017295 0.000063175 7 1 -0.000023162 0.000027499 -0.000001431 8 6 0.000001353 0.000017304 0.000058362 9 1 0.000023164 0.000027499 -0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291326 RMS 0.000120310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216105 RMS 0.000060631 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.30D-07 DEPred=-9.24D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.20D-03 DXMaxT set to 3.21D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01261 0.01428 0.01865 0.02140 0.02505 Eigenvalues --- 0.02568 0.13472 0.16000 0.22679 0.22736 Eigenvalues --- 0.25000 0.25617 0.31697 0.33650 0.37155 Eigenvalues --- 0.37486 0.43000 0.51246 0.63511 0.84188 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.62570841D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91536 0.09753 -0.01289 Iteration 1 RMS(Cart)= 0.00080873 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00007 0.00003 0.00050 0.00053 2.63388 R2 2.63335 0.00007 0.00003 0.00050 0.00053 2.63388 R3 2.26374 -0.00022 0.00006 -0.00080 -0.00074 2.26300 R4 2.81765 0.00005 -0.00008 -0.00005 -0.00013 2.81752 R5 2.26374 -0.00022 0.00006 -0.00080 -0.00074 2.26300 R6 2.81765 0.00005 -0.00008 -0.00005 -0.00013 2.81752 R7 2.04507 0.00001 -0.00001 -0.00001 -0.00003 2.04505 R8 2.52402 0.00000 0.00001 -0.00004 -0.00003 2.52400 R9 2.04507 0.00001 -0.00001 -0.00001 -0.00003 2.04505 A1 1.89575 0.00001 0.00003 -0.00044 -0.00041 1.89534 A2 2.14169 0.00000 0.00004 -0.00038 -0.00034 2.14135 A3 1.87731 -0.00002 -0.00004 0.00019 0.00014 1.87745 A4 2.26419 0.00002 0.00000 0.00020 0.00019 2.26438 A5 2.14169 0.00000 0.00004 -0.00038 -0.00034 2.14135 A6 1.87731 -0.00002 -0.00004 0.00019 0.00014 1.87745 A7 2.26419 0.00002 0.00000 0.00020 0.00019 2.26438 A8 2.12976 0.00003 -0.00006 0.00076 0.00070 2.13045 A9 1.88721 0.00002 0.00003 0.00004 0.00006 1.88727 A10 2.26622 -0.00004 0.00004 -0.00079 -0.00076 2.26546 A11 1.88721 0.00002 0.00003 0.00004 0.00006 1.88727 A12 2.12976 0.00003 -0.00006 0.00076 0.00070 2.13045 A13 2.26622 -0.00004 0.00004 -0.00079 -0.00076 2.26546 D1 -3.14104 -0.00002 -0.00007 -0.00133 -0.00140 3.14075 D2 -0.00098 0.00006 0.00012 0.00239 0.00251 0.00153 D3 3.14110 0.00002 0.00006 0.00123 0.00129 -3.14080 D4 0.00097 -0.00006 -0.00011 -0.00237 -0.00248 -0.00151 D5 -3.14093 -0.00004 -0.00008 -0.00161 -0.00169 3.14056 D6 0.00062 -0.00004 -0.00007 -0.00150 -0.00157 -0.00095 D7 -0.00102 0.00005 0.00012 0.00246 0.00259 0.00157 D8 3.14053 0.00005 0.00013 0.00258 0.00271 -3.13995 D9 -0.00058 0.00004 0.00007 0.00143 0.00149 0.00092 D10 3.14095 0.00004 0.00008 0.00158 0.00166 -3.14058 D11 -3.14057 -0.00005 -0.00012 -0.00251 -0.00264 3.13998 D12 0.00096 -0.00005 -0.00011 -0.00236 -0.00247 -0.00151 D13 -0.00002 0.00000 0.00000 0.00004 0.00005 0.00002 D14 -3.14154 0.00000 -0.00001 -0.00013 -0.00014 3.14151 D15 3.14152 0.00001 0.00001 0.00017 0.00018 -3.14149 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000216 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.002351 0.000060 NO RMS Displacement 0.000809 0.000040 NO Predicted change in Energy=-8.118112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.976249 0.000174 2 6 0 1.131836 -0.162864 -0.000754 3 8 0 2.245214 -0.603841 0.000583 4 6 0 -1.131836 -0.162864 -0.000731 5 8 0 -2.245214 -0.603840 0.000577 6 6 0 0.667821 1.254060 -0.000176 7 1 0 1.360562 2.085473 0.000237 8 6 0 -0.667820 1.254060 -0.000180 9 1 0 -1.360560 2.085474 0.000229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393790 0.000000 3 O 2.275890 1.197527 0.000000 4 C 1.393790 2.263672 3.405720 0.000000 5 O 2.275890 3.405720 4.490428 1.197527 0.000000 6 C 2.328146 1.490968 2.437204 2.290510 3.455078 7 H 3.350414 2.259942 2.831081 3.356645 4.498224 8 C 2.328146 2.290510 3.455078 1.490968 2.437204 9 H 3.350414 3.356645 4.498224 2.259942 2.831081 6 7 8 9 6 C 0.000000 7 H 1.082191 0.000000 8 C 1.335641 2.192163 0.000000 9 H 2.192163 2.721122 1.082191 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.972127 -0.000172 2 6 0 1.131836 0.158741 0.000756 3 8 0 2.245214 0.599717 -0.000581 4 6 0 -1.131836 0.158741 0.000733 5 8 0 -2.245214 0.599717 -0.000575 6 6 0 0.667820 -1.258183 0.000178 7 1 0 1.360561 -2.089596 -0.000235 8 6 0 -0.667820 -1.258183 0.000182 9 1 0 -1.360561 -2.089596 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8437637 2.4480627 1.8030863 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3858071202 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289534547 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000016 0.000255416 -0.000197869 2 6 -0.000291573 -0.000047606 0.000303160 3 8 0.000440942 -0.000132484 -0.000109012 4 6 0.000291601 -0.000047628 0.000292703 5 8 -0.000440955 -0.000132484 -0.000105369 6 6 -0.000081950 0.000061363 -0.000096693 7 1 0.000037723 -0.000008973 0.000002491 8 6 0.000081951 0.000061369 -0.000092545 9 1 -0.000037723 -0.000008972 0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440955 RMS 0.000187124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458640 RMS 0.000122555 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.65D-07 DEPred=-8.12D-07 R=-6.96D-01 Trust test=-6.96D-01 RLast= 7.61D-03 DXMaxT set to 1.61D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.01260 0.01445 0.01866 0.02159 0.02506 Eigenvalues --- 0.04793 0.12823 0.16000 0.20939 0.22736 Eigenvalues --- 0.25000 0.25216 0.31697 0.34207 0.37147 Eigenvalues --- 0.37155 0.40641 0.51245 0.61751 0.91994 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.56665764D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36852 0.56115 0.06211 0.00822 Iteration 1 RMS(Cart)= 0.00049275 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 -0.00002 -0.00039 0.00009 -0.00030 2.63358 R2 2.63388 -0.00002 -0.00039 0.00009 -0.00030 2.63358 R3 2.26300 0.00046 0.00051 -0.00004 0.00047 2.26347 R4 2.81752 0.00008 0.00014 0.00015 0.00029 2.81781 R5 2.26300 0.00046 0.00051 -0.00004 0.00047 2.26347 R6 2.81752 0.00008 0.00014 0.00015 0.00029 2.81781 R7 2.04505 0.00002 0.00003 0.00002 0.00004 2.04509 R8 2.52400 0.00004 0.00001 0.00001 0.00002 2.52402 R9 2.04505 0.00002 0.00003 0.00002 0.00004 2.04509 A1 1.89534 0.00017 0.00030 0.00020 0.00050 1.89583 A2 2.14135 0.00010 0.00023 0.00008 0.00032 2.14167 A3 1.87745 -0.00011 -0.00010 -0.00016 -0.00026 1.87719 A4 2.26438 0.00001 -0.00013 0.00008 -0.00005 2.26433 A5 2.14135 0.00010 0.00023 0.00008 0.00032 2.14167 A6 1.87745 -0.00011 -0.00010 -0.00016 -0.00026 1.87719 A7 2.26438 0.00001 -0.00013 0.00008 -0.00005 2.26433 A8 2.13045 -0.00005 -0.00047 0.00008 -0.00039 2.13006 A9 1.88727 0.00002 -0.00005 0.00006 0.00001 1.88728 A10 2.26546 0.00002 0.00053 -0.00015 0.00038 2.26584 A11 1.88727 0.00002 -0.00005 0.00006 0.00001 1.88728 A12 2.13045 -0.00005 -0.00047 0.00008 -0.00039 2.13006 A13 2.26546 0.00002 0.00053 -0.00015 0.00038 2.26584 D1 3.14075 0.00003 0.00083 -0.00001 0.00082 3.14157 D2 0.00153 -0.00009 -0.00150 -0.00001 -0.00151 0.00002 D3 -3.14080 -0.00003 -0.00077 -0.00004 -0.00081 3.14158 D4 -0.00151 0.00009 0.00148 0.00003 0.00151 -0.00001 D5 3.14056 0.00006 0.00101 0.00001 0.00102 3.14158 D6 -0.00095 0.00006 0.00094 -0.00001 0.00093 -0.00002 D7 0.00157 -0.00008 -0.00154 0.00001 -0.00154 0.00003 D8 -3.13995 -0.00008 -0.00161 -0.00001 -0.00162 -3.14157 D9 0.00092 -0.00006 -0.00089 -0.00003 -0.00092 -0.00001 D10 -3.14058 -0.00006 -0.00099 -0.00002 -0.00101 -3.14159 D11 3.13998 0.00008 0.00157 0.00004 0.00161 -3.14159 D12 -0.00151 0.00007 0.00147 0.00005 0.00152 0.00001 D13 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 D14 3.14151 0.00001 0.00008 0.00001 0.00009 -3.14159 D15 -3.14149 -0.00001 -0.00011 0.00001 -0.00010 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000459 0.000015 NO RMS Force 0.000123 0.000010 NO Maximum Displacement 0.001399 0.000060 NO RMS Displacement 0.000493 0.000040 NO Predicted change in Energy=-9.061228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975923 0.000007 2 6 0 1.131909 -0.162910 -0.000014 3 8 0 2.245548 -0.603901 0.000009 4 6 0 -1.131909 -0.162910 0.000003 5 8 0 -2.245548 -0.603900 0.000005 6 6 0 0.667826 1.254153 -0.000010 7 1 0 1.360894 2.085323 -0.000011 8 6 0 -0.667826 1.254154 -0.000013 9 1 0 -1.360893 2.085324 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393632 0.000000 3 O 2.276156 1.197775 0.000000 4 C 1.393632 2.263818 3.406126 0.000000 5 O 2.276156 3.406125 4.491096 1.197775 0.000000 6 C 2.327925 1.491121 2.437534 2.290658 3.455447 7 H 3.350114 2.259864 2.830996 3.356876 4.498705 8 C 2.327925 2.290658 3.455447 1.491121 2.437534 9 H 3.350114 3.356876 4.498705 2.259864 2.830996 6 7 8 9 6 C 0.000000 7 H 1.082214 0.000000 8 C 1.335652 2.192384 0.000000 9 H 2.192384 2.721787 1.082214 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971839 -0.000008 2 6 0 1.131909 0.158825 0.000013 3 8 0 2.245548 0.599816 -0.000010 4 6 0 -1.131909 0.158825 -0.000004 5 8 0 -2.245548 0.599816 -0.000006 6 6 0 0.667826 -1.258238 0.000009 7 1 0 1.360894 -2.089408 0.000010 8 6 0 -0.667826 -1.258238 0.000012 9 1 0 -1.360894 -2.089408 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8440200 2.4474226 1.8027566 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3677231754 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289535455 A.U. after 10 cycles NFock= 10 Conv=0.44D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000036 -0.000005791 -0.000001471 2 6 0.000012094 0.000002145 0.000005991 3 8 0.000003486 -0.000004524 -0.000002112 4 6 -0.000012028 0.000002115 -0.000001564 5 8 -0.000003512 -0.000004527 0.000000524 6 6 -0.000009866 0.000001473 -0.000002209 7 1 -0.000002386 0.000003813 -0.000000206 8 6 0.000009862 0.000001482 0.000000790 9 1 0.000002387 0.000003814 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012094 RMS 0.000005053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009071 RMS 0.000004039 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.08D-07 DEPred=-9.06D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.64D-03 DXMaxT set to 1.61D-01 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.01261 0.01447 0.01867 0.02160 0.02507 Eigenvalues --- 0.05509 0.13564 0.16000 0.22736 0.22994 Eigenvalues --- 0.24551 0.25000 0.31697 0.34019 0.37155 Eigenvalues --- 0.37476 0.39169 0.51246 0.62753 0.97293 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13522 -0.04996 -0.06890 -0.01457 -0.00178 Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 0.00001 0.00002 0.00001 0.00003 2.63361 R2 2.63358 0.00001 0.00002 0.00001 0.00003 2.63361 R3 2.26347 0.00000 -0.00001 0.00001 0.00000 2.26347 R4 2.81781 0.00001 0.00002 0.00000 0.00002 2.81783 R5 2.26347 0.00000 -0.00001 0.00001 0.00000 2.26347 R6 2.81781 0.00001 0.00002 0.00000 0.00002 2.81783 R7 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 R8 2.52402 -0.00001 0.00000 -0.00001 -0.00001 2.52401 R9 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A1 1.89583 0.00000 0.00002 -0.00001 0.00002 1.89585 A2 2.14167 0.00000 0.00001 -0.00002 -0.00001 2.14166 A3 1.87719 -0.00001 -0.00002 0.00000 -0.00002 1.87717 A4 2.26433 0.00001 0.00001 0.00002 0.00003 2.26436 A5 2.14167 0.00000 0.00001 -0.00002 -0.00001 2.14166 A6 1.87719 -0.00001 -0.00002 0.00000 -0.00002 1.87717 A7 2.26433 0.00001 0.00001 0.00002 0.00003 2.26436 A8 2.13006 0.00000 0.00001 0.00002 0.00003 2.13010 A9 1.88728 0.00000 0.00001 0.00000 0.00001 1.88730 A10 2.26584 -0.00001 -0.00002 -0.00002 -0.00005 2.26579 A11 1.88728 0.00000 0.00001 0.00000 0.00001 1.88730 A12 2.13006 0.00000 0.00001 0.00002 0.00003 2.13010 A13 2.26584 -0.00001 -0.00002 -0.00002 -0.00005 2.26579 D1 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14154 D2 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D3 3.14158 0.00000 -0.00001 0.00008 0.00007 -3.14154 D4 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D5 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D6 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00004 D7 0.00003 0.00000 -0.00001 -0.00008 -0.00009 -0.00006 D8 -3.14157 0.00000 -0.00001 -0.00005 -0.00006 3.14156 D9 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00004 D10 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D11 -3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14156 D12 0.00001 0.00000 0.00002 -0.00008 -0.00007 -0.00006 D13 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D14 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-1.411553D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975929 0.000006 2 6 0 1.131929 -0.162915 0.000024 3 8 0 2.245561 -0.603924 -0.000003 4 6 0 -1.131929 -0.162915 -0.000025 5 8 0 -2.245561 -0.603923 0.000009 6 6 0 0.667823 1.254152 -0.000015 7 1 0 1.360854 2.085355 -0.000025 8 6 0 -0.667823 1.254152 -0.000006 9 1 0 -1.360853 2.085356 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393648 0.000000 3 O 2.276166 1.197774 0.000000 4 C 1.393648 2.263858 3.406160 0.000000 5 O 2.276166 3.406160 4.491121 1.197774 0.000000 6 C 2.327927 1.491132 2.437560 2.290674 3.455466 7 H 3.350132 2.259896 2.831065 3.356886 4.498716 8 C 2.327927 2.290674 3.455466 1.491132 2.437560 9 H 3.350132 3.356886 4.498716 2.259896 2.831065 6 7 8 9 6 C 0.000000 7 H 1.082216 0.000000 8 C 1.335646 2.192357 0.000000 9 H 2.192357 2.721707 1.082216 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971836 -0.000007 2 6 0 1.131929 0.158822 -0.000026 3 8 0 2.245561 0.599830 0.000002 4 6 0 -1.131929 0.158822 0.000023 5 8 0 -2.245561 0.599830 -0.000010 6 6 0 0.667823 -1.258245 0.000014 7 1 0 1.360854 -2.089449 0.000023 8 6 0 -0.667823 -1.258245 0.000004 9 1 0 -1.360854 -2.089449 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8439116 2.4473927 1.8027328 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3662002952 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289535456 A.U. after 7 cycles NFock= 7 Conv=0.74D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000022 0.000000398 -0.000000022 2 6 -0.000000834 0.000000790 -0.000011058 3 8 0.000001115 -0.000001069 0.000003859 4 6 0.000000872 0.000000770 0.000011117 5 8 -0.000001128 -0.000001069 -0.000003878 6 6 -0.000000493 -0.000000484 0.000004388 7 1 -0.000000706 0.000000572 0.000000680 8 6 0.000000490 -0.000000480 -0.000004406 9 1 0.000000706 0.000000572 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011117 RMS 0.000003473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003144 RMS 0.000001468 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.16D-10 DEPred=-1.41D-09 R= 5.78D-01 Trust test= 5.78D-01 RLast= 2.30D-04 DXMaxT set to 1.61D-01 ITU= 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.01420 0.01447 0.02160 0.02365 0.03417 Eigenvalues --- 0.05602 0.10677 0.16000 0.22617 0.22736 Eigenvalues --- 0.23226 0.25000 0.31697 0.34049 0.37155 Eigenvalues --- 0.37552 0.37752 0.51246 0.62840 0.96654 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.46088 0.65761 -0.04344 -0.06246 -0.01259 Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00000 -0.00001 0.00002 0.00001 2.63362 R2 2.63361 0.00000 -0.00001 0.00002 0.00001 2.63362 R3 2.26347 0.00000 -0.00001 0.00001 0.00000 2.26347 R4 2.81783 0.00000 0.00001 -0.00001 0.00001 2.81784 R5 2.26347 0.00000 -0.00001 0.00001 0.00000 2.26347 R6 2.81783 0.00000 0.00001 -0.00001 0.00001 2.81784 R7 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 R8 2.52401 0.00000 0.00001 -0.00001 0.00000 2.52400 R9 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A1 1.89585 0.00000 0.00001 -0.00001 0.00001 1.89585 A2 2.14166 0.00000 0.00001 -0.00001 0.00000 2.14166 A3 1.87717 0.00000 0.00000 0.00000 -0.00001 1.87716 A4 2.26436 0.00000 -0.00001 0.00002 0.00001 2.26437 A5 2.14166 0.00000 0.00001 -0.00001 0.00000 2.14166 A6 1.87717 0.00000 -0.00001 0.00000 -0.00001 1.87716 A7 2.26436 0.00000 -0.00001 0.00002 0.00001 2.26437 A8 2.13010 0.00000 0.00000 0.00001 0.00001 2.13011 A9 1.88730 0.00000 0.00000 0.00001 0.00000 1.88730 A10 2.26579 0.00000 0.00001 -0.00002 -0.00001 2.26578 A11 1.88730 0.00000 0.00000 0.00001 0.00000 1.88730 A12 2.13010 0.00000 0.00000 0.00002 0.00001 2.13011 A13 2.26579 0.00000 0.00001 -0.00002 -0.00001 2.26578 D1 -3.14154 0.00000 -0.00004 -0.00002 -0.00007 3.14158 D2 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D3 -3.14154 0.00000 -0.00004 -0.00003 -0.00007 3.14158 D4 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D5 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D6 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D7 -0.00006 0.00000 0.00004 0.00003 0.00007 0.00001 D8 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14159 D9 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D10 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D11 3.14156 0.00000 0.00003 0.00002 0.00005 -3.14158 D12 -0.00006 0.00000 0.00005 0.00003 0.00008 0.00002 D13 -0.00005 0.00000 0.00004 0.00002 0.00006 0.00001 D14 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D15 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000062 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.007345D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975930 0.000005 2 6 0 1.131935 -0.162917 -0.000004 3 8 0 2.245564 -0.603931 0.000003 4 6 0 -1.131934 -0.162917 0.000008 5 8 0 -2.245564 -0.603930 0.000000 6 6 0 0.667822 1.254151 -0.000009 7 1 0 1.360841 2.085365 -0.000015 8 6 0 -0.667822 1.254151 -0.000011 9 1 0 -1.360840 2.085366 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393652 0.000000 3 O 2.276168 1.197774 0.000000 4 C 1.393652 2.263869 3.406169 0.000000 5 O 2.276168 3.406169 4.491127 1.197774 0.000000 6 C 2.327928 1.491134 2.437568 2.290678 3.455472 7 H 3.350137 2.259905 2.831086 3.356889 4.498718 8 C 2.327928 2.290678 3.455472 1.491134 2.437568 9 H 3.350137 3.356889 4.498718 2.259905 2.831086 6 7 8 9 6 C 0.000000 7 H 1.082216 0.000000 8 C 1.335644 2.192348 0.000000 9 H 2.192348 2.721681 1.082216 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971834 -0.000006 2 6 0 1.131934 0.158821 0.000003 3 8 0 2.245564 0.599835 -0.000004 4 6 0 -1.131934 0.158821 -0.000009 5 8 0 -2.245564 0.599835 -0.000001 6 6 0 0.667822 -1.258247 0.000007 7 1 0 1.360841 -2.089461 0.000013 8 6 0 -0.667822 -1.258247 0.000010 9 1 0 -1.360841 -2.089461 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8438788 2.4473849 1.8027263 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3657888232 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962626. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289535456 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000015 0.000001950 0.000000532 2 6 -0.000004068 0.000000235 0.000001999 3 8 0.000000252 0.000000133 -0.000000689 4 6 0.000004094 0.000000220 -0.000003609 5 8 -0.000000260 0.000000133 0.000001269 6 6 0.000002245 -0.000000910 -0.000000853 7 1 -0.000000087 -0.000000426 -0.000000181 8 6 -0.000002247 -0.000000908 0.000001367 9 1 0.000000087 -0.000000426 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002513 RMS 0.000000882 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.44D-10 DEPred=-1.01D-09 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.89D-04 DXMaxT set to 1.61D-01 ITU= 0 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.01444 0.01447 0.02160 0.02398 0.05339 Eigenvalues --- 0.05954 0.11436 0.16000 0.22736 0.23119 Eigenvalues --- 0.23800 0.25000 0.31697 0.34219 0.37155 Eigenvalues --- 0.37575 0.40167 0.51246 0.62010 0.96404 Eigenvalues --- 1.20060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.70661 0.20503 0.08610 0.00120 0.00107 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00000 0.00000 0.00000 -0.00001 2.63361 R2 2.63362 0.00000 0.00000 0.00000 -0.00001 2.63361 R3 2.26347 0.00000 0.00000 0.00000 0.00000 2.26347 R4 2.81784 0.00000 0.00000 0.00000 0.00000 2.81783 R5 2.26347 0.00000 0.00000 0.00000 0.00000 2.26347 R6 2.81784 0.00000 0.00000 0.00000 0.00000 2.81783 R7 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 R8 2.52400 0.00000 0.00000 0.00000 0.00000 2.52400 R9 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A1 1.89585 0.00000 0.00000 0.00000 0.00000 1.89585 A2 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A3 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A4 2.26437 0.00000 -0.00001 0.00000 0.00000 2.26436 A5 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A6 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A7 2.26437 0.00000 -0.00001 0.00000 0.00000 2.26436 A8 2.13011 0.00000 -0.00001 0.00000 0.00000 2.13010 A9 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A10 2.26578 0.00000 0.00001 0.00000 0.00001 2.26578 A11 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A12 2.13011 0.00000 -0.00001 0.00000 0.00000 2.13010 A13 2.26578 0.00000 0.00001 0.00000 0.00001 2.26578 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14158 0.00000 0.00002 0.00000 0.00002 3.14159 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D9 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D10 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D11 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D12 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D13 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D14 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D15 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-8.310319D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3937 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4911 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1978 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4911 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3356 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.6243 -DE/DX = 0.0 ! ! A2 A(1,2,3) 122.7079 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5534 -DE/DX = 0.0 ! ! A4 A(3,2,6) 129.7388 -DE/DX = 0.0 ! ! A5 A(1,4,5) 122.7079 -DE/DX = 0.0 ! ! A6 A(1,4,8) 107.5534 -DE/DX = 0.0 ! ! A7 A(5,4,8) 129.7388 -DE/DX = 0.0 ! ! A8 A(2,6,7) 122.0462 -DE/DX = 0.0 ! ! A9 A(2,6,8) 108.1344 -DE/DX = 0.0 ! ! A10 A(7,6,8) 129.8194 -DE/DX = 0.0 ! ! A11 A(4,8,6) 108.1344 -DE/DX = 0.0 ! ! A12 A(4,8,9) 122.0462 -DE/DX = 0.0 ! ! A13 A(6,8,9) 129.8194 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 179.9991 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 179.9999 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0004 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 0.0006 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -179.9997 -DE/DX = 0.0 ! ! D9 D(1,4,8,6) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,4,8,9) 179.9996 -DE/DX = 0.0 ! ! D11 D(5,4,8,6) -179.9992 -DE/DX = 0.0 ! ! D12 D(5,4,8,9) 0.0011 -DE/DX = 0.0 ! ! D13 D(2,6,8,4) 0.0007 -DE/DX = 0.0 ! ! D14 D(2,6,8,9) -179.9997 -DE/DX = 0.0 ! ! D15 D(7,6,8,4) -179.9997 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.975930 0.000005 2 6 0 1.131935 -0.162917 -0.000004 3 8 0 2.245564 -0.603931 0.000003 4 6 0 -1.131934 -0.162917 0.000008 5 8 0 -2.245564 -0.603930 0.000000 6 6 0 0.667822 1.254151 -0.000009 7 1 0 1.360841 2.085365 -0.000015 8 6 0 -0.667822 1.254151 -0.000011 9 1 0 -1.360840 2.085366 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393652 0.000000 3 O 2.276168 1.197774 0.000000 4 C 1.393652 2.263869 3.406169 0.000000 5 O 2.276168 3.406169 4.491127 1.197774 0.000000 6 C 2.327928 1.491134 2.437568 2.290678 3.455472 7 H 3.350137 2.259905 2.831086 3.356889 4.498718 8 C 2.327928 2.290678 3.455472 1.491134 2.437568 9 H 3.350137 3.356889 4.498718 2.259905 2.831086 6 7 8 9 6 C 0.000000 7 H 1.082216 0.000000 8 C 1.335644 2.192348 0.000000 9 H 2.192348 2.721681 1.082216 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971834 -0.000006 2 6 0 1.131934 0.158821 0.000003 3 8 0 2.245564 0.599835 -0.000004 4 6 0 -1.131934 0.158821 -0.000009 5 8 0 -2.245564 0.599835 -0.000001 6 6 0 0.667822 -1.258247 0.000007 7 1 0 1.360841 -2.089461 0.000013 8 6 0 -0.667822 -1.258247 0.000010 9 1 0 -1.360841 -2.089461 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8438788 2.4473849 1.8027263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22792 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15254 -1.08985 -1.05187 Alpha occ. eigenvalues -- -0.85818 -0.70975 -0.64291 -0.60602 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42009 -0.34701 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11713 0.02380 0.05104 0.08979 0.12218 Alpha virt. eigenvalues -- 0.14152 0.18414 0.21130 0.27819 0.29619 Alpha virt. eigenvalues -- 0.38961 0.39431 0.46757 0.48054 0.49206 Alpha virt. eigenvalues -- 0.55424 0.55906 0.58264 0.59880 0.62344 Alpha virt. eigenvalues -- 0.63887 0.64856 0.74306 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80604 0.84892 0.89714 0.92559 0.95142 Alpha virt. eigenvalues -- 0.96294 0.99207 1.01926 1.02254 1.07483 Alpha virt. eigenvalues -- 1.12098 1.12777 1.29043 1.31571 1.34269 Alpha virt. eigenvalues -- 1.35578 1.41024 1.46620 1.49177 1.50484 Alpha virt. eigenvalues -- 1.59372 1.70039 1.73204 1.73934 1.76527 Alpha virt. eigenvalues -- 1.76961 1.77834 1.78247 1.79955 1.90514 Alpha virt. eigenvalues -- 1.92711 1.97070 2.03899 2.05354 2.10197 Alpha virt. eigenvalues -- 2.22311 2.24733 2.27980 2.30520 2.49431 Alpha virt. eigenvalues -- 2.50507 2.59197 2.61031 2.61890 2.66447 Alpha virt. eigenvalues -- 2.73554 2.79893 2.90846 2.95323 3.00338 Alpha virt. eigenvalues -- 3.12304 3.20113 3.93498 3.97151 4.07774 Alpha virt. eigenvalues -- 4.31395 4.33421 4.42576 4.78294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316812 0.229031 -0.062876 0.229031 -0.062876 -0.097220 2 C 0.229031 4.302628 0.608697 -0.038051 -0.000110 0.337190 3 O -0.062876 0.608697 7.933960 -0.000110 -0.000026 -0.069368 4 C 0.229031 -0.038051 -0.000110 4.302628 0.608697 -0.028213 5 O -0.062876 -0.000110 -0.000026 0.608697 7.933960 0.004179 6 C -0.097220 0.337190 -0.069368 -0.028213 0.004179 5.221421 7 H 0.002362 -0.027272 -0.000042 0.004140 -0.000037 0.358002 8 C -0.097220 -0.028213 0.004179 0.337190 -0.069368 0.464457 9 H 0.002362 0.004140 -0.000037 -0.027272 -0.000042 -0.029649 7 8 9 1 O 0.002362 -0.097220 0.002362 2 C -0.027272 -0.028213 0.004140 3 O -0.000042 0.004179 -0.000037 4 C 0.004140 0.337190 -0.027272 5 O -0.000037 -0.069368 -0.000042 6 C 0.358002 0.464457 -0.029649 7 H 0.501445 -0.029649 -0.001870 8 C -0.029649 5.221421 0.358002 9 H -0.001870 0.358002 0.501445 Mulliken charges: 1 1 O -0.459407 2 C 0.611960 3 O -0.414378 4 C 0.611960 5 O -0.414378 6 C -0.160799 7 H 0.192921 8 C -0.160799 9 H 0.192921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459407 2 C 0.611960 3 O -0.414378 4 C 0.611960 5 O -0.414378 6 C 0.032122 8 C 0.032122 Electronic spatial extent (au): = 611.6956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0713 Z= 0.0000 Tot= 4.0713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9567 YY= -35.6260 ZZ= -36.7060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1938 YY= 4.1369 ZZ= 3.0569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4502 ZZZ= -0.0001 XYY= 0.0000 XXY= -11.1328 XXZ= 0.0001 XZZ= 0.0000 YZZ= 4.2867 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7881 YYYY= -199.1450 ZZZZ= -31.0824 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0007 XXYY= -108.4860 XXZZ= -80.8951 YYZZ= -43.5420 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743657888232D+02 E-N=-1.436276045564D+03 KE= 3.759870444625D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d)\C4H2O3\SCAN-USER-1\10-Feb-20 14\0\\# opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=c onver=9\\Title Card Required\\0,1\O,-0.0000000537,-0.9759297471,0.0000 052222\C,1.1319345124,-0.162917023,-0.0000043696\O,2.2455636973,-0.603 9311694,0.0000028621\C,-1.1319343461,-0.1629165348,0.0000081558\O,-2.2 455636781,-0.6039302786,0.000000097\C,0.6678224027,1.2541509687,-0.000 0086365\H,1.3608410969,2.0853654822,-0.0000146958\C,-0.667821641,1.254 1512501,-0.000010846\H,-1.3608399904,2.085366052,-0.0000187893\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-379.2895355\RMSD=3.953e-10\RMSF=1.628 e-06\Dipole=0.0000002,1.6017535,-0.0000069\Quadrupole=-5.3484046,3.075 6766,2.272728,0.0000018,-0.000023,-0.0000134\PG=C01 [X(C4H2O3)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 8 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 10:33:27 2014.