Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87464/Gau-1982.inp" -scrdir="/home/scan-user-1/run/87464/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1983. 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 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6460217.cx1b/rwf -------------------------------------------------------------------- # opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/7=10,18=20,19=15,38=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=9,16=1,25=1,30=1,71=1,75=-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=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-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=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.90385 2.40145 -0.00022 C -0.4246 1.09078 0. O -1.1195 0.07914 -0.00421 C 0.21565 3.23424 -0.00009 O 0.18896 4.46127 -0.00001 C 0.95498 1.09078 0. H 1.30638 0.58268 0.87365 C 1.36972 2.47814 0. H 1.94284 2.7086 0.87368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,4) 1.3953 estimate D2E/DX2 ! ! R3 R(2,3) 1.2273 estimate D2E/DX2 ! ! R4 R(2,6) 1.3796 estimate D2E/DX2 ! ! R5 R(4,5) 1.2273 estimate D2E/DX2 ! ! R6 R(4,8) 1.3797 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.448 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 106.5602 estimate D2E/DX2 ! ! A2 A(1,2,3) 125.4289 estimate D2E/DX2 ! ! A3 A(1,2,6) 110.0851 estimate D2E/DX2 ! ! A4 A(3,2,6) 124.4856 estimate D2E/DX2 ! ! A5 A(1,4,5) 125.399 estimate D2E/DX2 ! ! A6 A(1,4,8) 110.1235 estimate D2E/DX2 ! ! A7 A(5,4,8) 124.4775 estimate D2E/DX2 ! ! A8 A(2,6,7) 109.1718 estimate D2E/DX2 ! ! A9 A(2,6,8) 106.6433 estimate D2E/DX2 ! ! A10 A(7,6,8) 111.1557 estimate D2E/DX2 ! ! A11 A(4,8,6) 106.588 estimate D2E/DX2 ! ! A12 A(4,8,9) 109.2718 estimate D2E/DX2 ! ! A13 A(6,8,9) 111.086 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.7607 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -0.0117 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -179.9885 estimate D2E/DX2 ! ! D4 D(2,1,4,8) 0.0092 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 120.191 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.0097 estimate D2E/DX2 ! ! D7 D(3,2,6,7) -60.0572 estimate D2E/DX2 ! ! D8 D(3,2,6,8) 179.7615 estimate D2E/DX2 ! ! D9 D(1,4,8,6) -0.0034 estimate D2E/DX2 ! ! D10 D(1,4,8,9) -120.1245 estimate D2E/DX2 ! ! D11 D(5,4,8,6) 179.9944 estimate D2E/DX2 ! ! D12 D(5,4,8,9) 59.8732 estimate D2E/DX2 ! ! D13 D(2,6,8,4) -0.0039 estimate D2E/DX2 ! ! D14 D(2,6,8,9) 118.9403 estimate D2E/DX2 ! ! D15 D(7,6,8,4) -118.8995 estimate D2E/DX2 ! ! D16 D(7,6,8,9) 0.0446 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.903849 2.401453 -0.000222 2 6 0 -0.424597 1.090776 0.000000 3 8 0 -1.119505 0.079143 -0.004211 4 6 0 0.215653 3.234242 -0.000089 5 8 0 0.188959 4.461269 -0.000015 6 6 0 0.954985 1.090776 0.000000 7 1 0 1.306375 0.582681 0.873650 8 6 0 1.369719 2.478143 0.000000 9 1 0 1.942837 2.708603 0.873684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.395549 0.000000 3 O 2.332305 1.227321 0.000000 4 C 1.395286 2.237044 3.425976 0.000000 5 O 2.331753 3.425883 4.573305 1.227317 0.000000 6 C 2.274453 1.379582 2.308013 2.267390 3.456446 7 H 2.992771 2.004418 2.628514 2.997311 4.129812 8 C 2.274861 2.268118 3.457087 1.379693 2.308025 9 H 2.993606 2.997571 4.130702 2.005727 2.628930 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.448030 2.088074 0.000000 9 H 2.087233 2.219150 1.070000 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 -0.000077 -0.969082 0.051116 2 6 0 1.118614 -0.137917 -0.021363 3 8 0 2.286815 -0.513065 0.008420 4 6 0 -1.118429 -0.138052 -0.023038 5 8 0 -2.286490 -0.513404 0.009395 6 6 0 0.723781 1.178794 -0.138083 7 1 0 1.109433 1.736010 0.689976 8 6 0 -0.724249 1.179027 -0.139139 9 1 0 -1.109716 1.737273 0.688313 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8141926 2.3647123 1.8332741 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 276.8064639520 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.78D-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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=18895793. 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(RHF) = -377.092334025 A.U. after 17 cycles NFock= 17 Conv=0.37D-09 -V/T= 2.0025 ********************************************************************** 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 -- -20.66894 -20.60499 -20.60488 -11.43107 -11.43102 Alpha occ. eigenvalues -- -11.32324 -11.32219 -1.52378 -1.42797 -1.39081 Alpha occ. eigenvalues -- -1.17272 -1.00619 -0.86828 -0.82926 -0.73674 Alpha occ. eigenvalues -- -0.70606 -0.68081 -0.64962 -0.64251 -0.61626 Alpha occ. eigenvalues -- -0.56091 -0.51000 -0.49264 -0.48570 -0.41982 Alpha virt. eigenvalues -- -0.03907 0.15414 0.17184 0.22867 0.30289 Alpha virt. eigenvalues -- 0.33395 0.34662 0.39671 0.46315 0.50618 Alpha virt. eigenvalues -- 0.51526 0.66956 0.67293 0.69016 0.69491 Alpha virt. eigenvalues -- 0.73147 0.77663 0.78946 0.80681 0.81935 Alpha virt. eigenvalues -- 0.88143 0.88655 0.92196 0.95783 0.99680 Alpha virt. eigenvalues -- 1.02970 1.10413 1.10741 1.14156 1.15386 Alpha virt. eigenvalues -- 1.21446 1.23264 1.24989 1.30372 1.30702 Alpha virt. eigenvalues -- 1.32980 1.37064 1.47200 1.56241 1.63311 Alpha virt. eigenvalues -- 1.63429 1.72869 1.72979 1.79322 1.89879 Alpha virt. eigenvalues -- 1.96269 1.99430 1.99750 2.02723 2.04749 Alpha virt. eigenvalues -- 2.06884 2.08821 2.10286 2.14845 2.15332 Alpha virt. eigenvalues -- 2.25649 2.29402 2.33058 2.37582 2.37596 Alpha virt. eigenvalues -- 2.51120 2.56616 2.60216 2.67312 2.79779 Alpha virt. eigenvalues -- 2.83021 2.84338 2.93713 2.96155 2.99444 Alpha virt. eigenvalues -- 3.08605 3.16209 3.17945 3.30681 3.31093 Alpha virt. eigenvalues -- 3.48693 3.59197 4.34884 4.40872 4.47195 Alpha virt. eigenvalues -- 4.64639 4.81047 4.81191 5.18343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.429482 0.259910 -0.049057 0.260035 -0.049133 -0.112571 2 C 0.259910 4.129453 0.577365 -0.035692 -0.000720 0.347758 3 O -0.049057 0.577365 8.068675 -0.000728 -0.000014 -0.076866 4 C 0.260035 -0.035692 -0.000728 4.129004 0.577605 -0.055218 5 O -0.049133 -0.000720 -0.000014 0.577605 8.068648 0.004983 6 C -0.112571 0.347758 -0.076866 -0.055218 0.004983 5.300747 7 H 0.003705 -0.033570 -0.001216 0.005468 -0.000097 0.375732 8 C -0.112509 -0.055126 0.005006 0.347775 -0.076872 0.481910 9 H 0.003690 0.005456 -0.000097 -0.033477 -0.001213 -0.041822 7 8 9 1 O 0.003705 -0.112509 0.003690 2 C -0.033570 -0.055126 0.005456 3 O -0.001216 0.005006 -0.000097 4 C 0.005468 0.347775 -0.033477 5 O -0.000097 -0.076872 -0.001213 6 C 0.375732 0.481910 -0.041822 7 H 0.433601 -0.041782 -0.001081 8 C -0.041782 5.300348 0.375783 9 H -0.001081 0.375783 0.433402 Mulliken charges: 1 1 O -0.633552 2 C 0.805166 3 O -0.523069 4 C 0.805228 5 O -0.523187 6 C -0.224652 7 H 0.259241 8 C -0.224534 9 H 0.259359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.633552 2 C 0.805166 3 O -0.523069 4 C 0.805228 5 O -0.523187 6 C 0.034589 8 C 0.034825 Electronic spatial extent (au): = 606.0829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 4.0266 Z= 0.9197 Tot= 4.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3194 YY= -38.6681 ZZ= -35.9129 XY= -0.0019 XZ= 0.0090 YZ= 2.6603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0192 YY= 3.6320 ZZ= 6.3872 XY= -0.0019 XZ= 0.0090 YZ= 2.6603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= -1.9510 ZZZ= 2.9022 XYY= -0.0014 XXY= 8.7717 XXZ= 1.5498 XZZ= 0.0044 YZZ= -1.6971 YYZ= 4.7077 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.9043 YYYY= -194.8888 ZZZZ= -36.0186 XXXY= -0.0001 XXXZ= 0.0068 YYYX= -0.0120 YYYZ= 10.7545 ZZZX= -0.0039 ZZZY= 4.8771 XXYY= -117.6450 XXZZ= -84.6215 YYZZ= -36.6520 XXYZ= 4.3568 YYXZ= -0.0042 ZZXY= 0.0032 N-N= 2.768064639520D+02 E-N=-1.439755209543D+03 KE= 3.761704594787D+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 0.021637463 -0.006637191 -0.004956470 2 6 -0.133903898 -0.062726801 -0.039601427 3 8 0.035042165 0.084531120 0.008988436 4 6 -0.077378241 0.126092569 -0.038535946 5 8 -0.016975580 -0.089897216 0.008436348 6 6 0.096219339 0.134047564 0.055706910 7 1 0.027361290 -0.033675667 -0.022696893 8 6 0.006772115 -0.165052929 0.055378784 9 1 0.041225347 0.013318552 -0.022719743 ------------------------------------------------------------------- Cartesian Forces: Max 0.165052929 RMS 0.069312252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096180764 RMS 0.037814473 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 --- 0.01804 0.01985 0.02163 0.02177 0.04798 Eigenvalues --- 0.04862 0.09452 0.11211 0.23980 0.24884 Eigenvalues --- 0.25000 0.25000 0.37117 0.37230 0.37230 Eigenvalues --- 0.42879 0.44516 0.47452 0.49011 0.92212 Eigenvalues --- 0.92213 RFO step: Lambda=-1.14907872D-01 EMin= 1.80380838D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.07352436 RMS(Int)= 0.00406341 Iteration 2 RMS(Cart)= 0.00338206 RMS(Int)= 0.00179833 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00179832 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.02964 0.00000 -0.03549 -0.03617 2.60103 R2 2.63671 -0.02950 0.00000 -0.03529 -0.03597 2.60073 R3 2.31930 -0.08955 0.00000 -0.06152 -0.06152 2.25778 R4 2.60703 0.09618 0.00000 0.11260 0.11285 2.71988 R5 2.31929 -0.08951 0.00000 -0.06149 -0.06149 2.25780 R6 2.60724 0.09603 0.00000 0.11245 0.11270 2.71994 R7 2.02201 0.00644 0.00000 0.00942 0.00942 2.03143 R8 2.73638 -0.09560 0.00000 -0.13770 -0.13684 2.59954 R9 2.02201 0.00640 0.00000 0.00936 0.00936 2.03136 A1 1.85983 0.00139 0.00000 0.00010 -0.00036 1.85947 A2 2.18915 -0.02218 0.00000 -0.04137 -0.04170 2.14745 A3 1.92135 0.00027 0.00000 -0.00329 -0.00267 1.91867 A4 2.17268 0.02191 0.00000 0.04470 0.04437 2.21706 A5 2.18863 -0.02203 0.00000 -0.04109 -0.04141 2.14721 A6 1.92202 0.00017 0.00000 -0.00351 -0.00288 1.91913 A7 2.17254 0.02186 0.00000 0.04460 0.04427 2.21682 A8 1.90541 0.02500 0.00000 0.09878 0.09461 2.00002 A9 1.86128 -0.00100 0.00000 0.00320 0.00252 1.86379 A10 1.94003 0.01286 0.00000 0.06157 0.05592 1.99595 A11 1.86031 -0.00083 0.00000 0.00351 0.00284 1.86315 A12 1.90715 0.02480 0.00000 0.09810 0.09393 2.00108 A13 1.93882 0.01292 0.00000 0.06183 0.05619 1.99500 D1 -3.13742 0.00548 0.00000 0.02220 0.02341 -3.11400 D2 -0.00020 0.00671 0.00000 0.03074 0.03126 0.03106 D3 -3.14139 -0.00579 0.00000 -0.02348 -0.02466 3.11714 D4 0.00016 -0.00665 0.00000 -0.03047 -0.03100 -0.03084 D5 2.09773 0.02422 0.00000 0.10993 0.11186 2.20959 D6 0.00017 -0.00423 0.00000 -0.01945 -0.01980 -0.01963 D7 -1.04820 0.02530 0.00000 0.11811 0.11984 -0.92836 D8 3.13743 -0.00315 0.00000 -0.01126 -0.01183 3.12560 D9 -0.00006 0.00410 0.00000 0.01874 0.01908 0.01902 D10 -2.09657 -0.02439 0.00000 -0.11069 -0.11264 -2.20920 D11 3.14149 0.00325 0.00000 0.01184 0.01242 -3.12927 D12 1.04498 -0.02525 0.00000 -0.11760 -0.11930 0.92569 D13 -0.00007 0.00008 0.00000 0.00044 0.00043 0.00036 D14 2.07590 0.03665 0.00000 0.15514 0.15626 2.23216 D15 -2.07519 -0.03663 0.00000 -0.15494 -0.15607 -2.23125 D16 0.00078 -0.00007 0.00000 -0.00024 -0.00023 0.00055 Item Value Threshold Converged? Maximum Force 0.096181 0.000015 NO RMS Force 0.037814 0.000010 NO Maximum Displacement 0.190762 0.000060 NO RMS Displacement 0.072924 0.000040 NO Predicted change in Energy=-6.394430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926764 2.408240 -0.020592 2 6 0 -0.453970 1.115671 -0.005502 3 8 0 -1.169809 0.159752 -0.041002 4 6 0 0.177463 3.229522 -0.005101 5 8 0 0.102929 4.421546 -0.037062 6 6 0 0.983729 1.119857 0.062173 7 1 0 1.395566 0.534032 0.863919 8 6 0 1.377647 2.437869 0.062122 9 1 0 2.043784 2.700596 0.863843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.376406 0.000000 3 O 2.261677 1.194767 0.000000 4 C 1.376249 2.206144 3.352599 0.000000 5 O 2.261402 3.352601 4.447782 1.194779 0.000000 6 C 2.305811 1.439297 2.360122 2.259486 3.418597 7 H 3.112592 2.124848 2.745928 3.082960 4.194692 8 C 2.306085 2.260000 3.419062 1.439332 2.360025 9 H 3.113174 3.083264 4.195451 2.125554 2.745946 6 7 8 9 6 C 0.000000 7 H 1.074987 0.000000 8 C 1.375618 2.065864 0.000000 9 H 2.065218 2.261456 1.074951 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 0.000025 -0.966358 0.066993 2 6 0 1.103166 -0.147714 -0.019005 3 8 0 2.224015 -0.561106 -0.002460 4 6 0 -1.102978 -0.147915 -0.020172 5 8 0 -2.223767 -0.561420 -0.001669 6 6 0 0.687581 1.226400 -0.122322 7 1 0 1.130434 1.883547 0.604063 8 6 0 -0.688037 1.226439 -0.123375 9 1 0 -1.131021 1.884269 0.602259 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2392413 2.4965742 1.8712711 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 278.4633000788 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.86D-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= 0.999995 0.003134 0.000000 -0.000008 Ang= 0.36 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=18895853. 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(RHF) = -377.155679241 A.U. after 15 cycles NFock= 15 Conv=0.64D-09 -V/T= 2.0021 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 0.026558011 -0.008041213 -0.005163810 2 6 -0.066828835 -0.038354377 -0.030759255 3 8 0.017886394 0.035649210 0.007965953 4 6 -0.034751409 0.068933853 -0.030136770 5 8 -0.004564284 -0.039626809 0.007670663 6 6 0.034872039 0.079257965 0.051331417 7 1 0.014580141 -0.026441310 -0.026032842 8 6 -0.014394866 -0.085624684 0.051142920 9 1 0.026642808 0.014247366 -0.026018275 ------------------------------------------------------------------- Cartesian Forces: Max 0.085624684 RMS 0.039119146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041714231 RMS 0.018508459 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= -6.33D-02 DEPred=-6.39D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 5.0454D-01 1.3169D+00 Trust test= 9.91D-01 RLast= 4.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01817 0.01982 0.02179 0.02206 0.04142 Eigenvalues --- 0.04150 0.10106 0.12112 0.23608 0.23887 Eigenvalues --- 0.25000 0.26221 0.37080 0.37230 0.37994 Eigenvalues --- 0.42573 0.44517 0.47427 0.50702 0.88139 Eigenvalues --- 0.92213 RFO step: Lambda=-3.82681856D-02 EMin= 1.81667137D-02 Quartic linear search produced a step of 1.16760. Iteration 1 RMS(Cart)= 0.08918929 RMS(Int)= 0.06339561 Iteration 2 RMS(Cart)= 0.03744208 RMS(Int)= 0.01700201 Iteration 3 RMS(Cart)= 0.00310565 RMS(Int)= 0.01669543 Iteration 4 RMS(Cart)= 0.00002138 RMS(Int)= 0.01669540 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.01669540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60103 -0.01343 -0.04224 0.01372 -0.03676 2.56427 R2 2.60073 -0.01335 -0.04200 0.01373 -0.03649 2.56424 R3 2.25778 -0.03948 -0.07183 0.01566 -0.05617 2.20161 R4 2.71988 0.03868 0.13176 -0.04621 0.08864 2.80852 R5 2.25780 -0.03946 -0.07179 0.01565 -0.05614 2.20166 R6 2.71994 0.03863 0.13159 -0.04612 0.08860 2.80854 R7 2.03143 0.00058 0.01100 -0.01364 -0.00264 2.02880 R8 2.59954 -0.04171 -0.15977 0.03199 -0.11781 2.48173 R9 2.03136 0.00059 0.01092 -0.01348 -0.00256 2.02881 A1 1.85947 0.01195 -0.00042 0.08560 0.08146 1.94092 A2 2.14745 -0.00306 -0.04868 0.06305 0.01040 2.15785 A3 1.91867 -0.00920 -0.00312 -0.07202 -0.06739 1.85129 A4 2.21706 0.01226 0.05181 0.00904 0.05695 2.27400 A5 2.14721 -0.00297 -0.04835 0.06312 0.01078 2.15799 A6 1.91913 -0.00928 -0.00337 -0.07225 -0.06781 1.85132 A7 2.21682 0.01226 0.05169 0.00926 0.05702 2.27383 A8 2.00002 0.01156 0.11047 0.05344 0.11494 2.11496 A9 1.86379 0.00311 0.00294 0.02862 0.02384 1.88763 A10 1.99595 0.01155 0.06529 0.14177 0.15867 2.15462 A11 1.86315 0.00323 0.00331 0.02889 0.02447 1.88762 A12 2.00108 0.01143 0.10967 0.05322 0.11375 2.11484 A13 1.99500 0.01160 0.06560 0.14216 0.15945 2.15446 D1 -3.11400 0.00607 0.02734 0.05228 0.08394 -3.03006 D2 0.03106 0.00544 0.03650 0.03229 0.07163 0.10269 D3 3.11714 -0.00625 -0.02879 -0.05318 -0.08613 3.03101 D4 -0.03084 -0.00542 -0.03619 -0.03228 -0.07133 -0.10217 D5 2.20959 0.02302 0.13061 0.23088 0.36803 2.57762 D6 -0.01963 -0.00329 -0.02312 -0.01923 -0.04194 -0.06157 D7 -0.92836 0.02240 0.13992 0.20976 0.35474 -0.57362 D8 3.12560 -0.00392 -0.01381 -0.04035 -0.05523 3.07037 D9 0.01902 0.00322 0.02228 0.01920 0.04105 0.06008 D10 -2.20920 -0.02315 -0.13151 -0.23143 -0.36933 -2.57853 D11 -3.12927 0.00401 0.01450 0.04138 0.05694 -3.07233 D12 0.92569 -0.02235 -0.13929 -0.20925 -0.35344 0.57224 D13 0.00036 0.00004 0.00050 0.00004 0.00053 0.00090 D14 2.23216 0.02622 0.18245 0.19768 0.39333 2.62549 D15 -2.23125 -0.02622 -0.18222 -0.19773 -0.39303 -2.62429 D16 0.00055 -0.00004 -0.00027 -0.00009 -0.00024 0.00031 Item Value Threshold Converged? Maximum Force 0.041714 0.000015 NO RMS Force 0.018508 0.000010 NO Maximum Displacement 0.305413 0.000060 NO RMS Displacement 0.118588 0.000040 NO Predicted change in Energy=-5.667723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.912869 2.404040 -0.032854 2 6 0 -0.499776 1.112066 0.005600 3 8 0 -1.215012 0.201707 -0.124815 4 6 0 0.141109 3.257757 0.006893 5 8 0 0.042418 4.411534 -0.121356 6 6 0 0.969670 1.156283 0.223714 7 1 0 1.472196 0.388487 0.780991 8 6 0 1.345639 2.414592 0.223739 9 1 0 2.187200 2.780618 0.780886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356953 0.000000 3 O 2.224864 1.165043 0.000000 4 C 1.356938 2.239358 3.346020 0.000000 5 O 2.224958 3.346129 4.393607 1.165070 0.000000 6 C 2.273033 1.486204 2.409466 2.269299 3.402283 7 H 3.226970 2.239078 2.841911 3.256337 4.363874 8 C 2.273061 2.269298 3.402246 1.486217 2.409409 9 H 3.227136 3.256527 4.364186 2.239021 2.841481 6 7 8 9 6 C 0.000000 7 H 1.073592 0.000000 8 C 1.313276 2.105148 0.000000 9 H 2.105061 2.496701 1.073598 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 0.000063 -0.922247 0.111131 2 6 0 1.119719 -0.164149 -0.002794 3 8 0 2.196800 -0.606204 -0.045331 4 6 0 -1.119638 -0.164279 -0.003039 5 8 0 -2.196807 -0.606256 -0.044912 6 6 0 0.656609 1.246595 -0.067059 7 1 0 1.248059 2.044823 0.339905 8 6 0 -0.656667 1.246496 -0.067946 9 1 0 -1.248642 2.044850 0.338020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0034451 2.5456015 1.8749072 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 279.6527417048 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.62D-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= 0.999990 0.004539 -0.000001 0.000028 Ang= 0.52 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=18895853. 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(RHF) = -377.209763821 A.U. after 16 cycles NFock= 16 Conv=0.26D-09 -V/T= 2.0014 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 -0.012953231 0.003896042 -0.008606822 2 6 0.011717931 0.010202097 -0.011412669 3 8 -0.010526319 -0.011370281 0.003247369 4 6 0.004243454 -0.014909357 -0.011462089 5 8 -0.002586815 0.015211303 0.003259406 6 6 -0.001981360 -0.001243630 0.031347669 7 1 0.004229572 -0.009672890 -0.018898995 8 6 -0.000959035 0.002108782 0.031404959 9 1 0.008815802 0.005777933 -0.018878828 ------------------------------------------------------------------- Cartesian Forces: Max 0.031404959 RMS 0.012788329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014983432 RMS 0.006894907 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.41D-02 DEPred=-5.67D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0078D+00 Trust test= 9.54D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01801 0.01952 0.02188 0.02207 0.02581 Eigenvalues --- 0.03051 0.13088 0.14261 0.22932 0.24999 Eigenvalues --- 0.25079 0.27399 0.37160 0.37230 0.38370 Eigenvalues --- 0.42596 0.43658 0.47332 0.47548 0.91754 Eigenvalues --- 0.92213 RFO step: Lambda=-1.90589231D-02 EMin= 1.80095731D-02 Quartic linear search produced a step of 0.51486. Iteration 1 RMS(Cart)= 0.06472997 RMS(Int)= 0.05995039 Iteration 2 RMS(Cart)= 0.03224865 RMS(Int)= 0.01818034 Iteration 3 RMS(Cart)= 0.00246612 RMS(Int)= 0.01799962 Iteration 4 RMS(Cart)= 0.00002787 RMS(Int)= 0.01799958 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.01799958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56427 0.00444 -0.01893 0.03276 0.00410 2.56837 R2 2.56424 0.00442 -0.01879 0.03258 0.00408 2.56832 R3 2.20161 0.01498 -0.02892 0.04937 0.02045 2.22206 R4 2.80852 0.00684 0.04564 -0.02646 0.02270 2.83122 R5 2.20166 0.01492 -0.02890 0.04926 0.02036 2.22202 R6 2.80854 0.00683 0.04562 -0.02649 0.02268 2.83122 R7 2.02880 -0.00091 -0.00136 -0.00382 -0.00517 2.02362 R8 2.48173 0.00999 -0.06066 0.08985 0.04105 2.52278 R9 2.02881 -0.00092 -0.00132 -0.00385 -0.00516 2.02364 A1 1.94092 -0.00582 0.04194 -0.05502 -0.01696 1.92396 A2 2.15785 -0.00372 0.00536 -0.01409 -0.01314 2.14471 A3 1.85129 0.00573 -0.03469 0.04764 0.02162 1.87290 A4 2.27400 -0.00202 0.02932 -0.03367 -0.00882 2.26518 A5 2.15799 -0.00375 0.00555 -0.01440 -0.01327 2.14472 A6 1.85132 0.00573 -0.03491 0.04777 0.02156 1.87288 A7 2.27383 -0.00199 0.02936 -0.03347 -0.00861 2.26522 A8 2.11496 0.00198 0.05918 0.02841 0.03380 2.14876 A9 1.88763 -0.00288 0.01227 -0.01848 -0.01361 1.87402 A10 2.15462 0.00704 0.08169 0.06487 0.09531 2.24993 A11 1.88762 -0.00287 0.01260 -0.01867 -0.01353 1.87409 A12 2.11484 0.00198 0.05857 0.02906 0.03370 2.14854 A13 2.15446 0.00705 0.08210 0.06482 0.09561 2.25007 D1 -3.03006 0.00168 0.04322 -0.01593 0.02574 -3.00432 D2 0.10269 0.00093 0.03688 -0.02909 0.00740 0.11009 D3 3.03101 -0.00168 -0.04434 0.01697 -0.02572 3.00529 D4 -0.10217 -0.00094 -0.03672 0.02851 -0.00784 -0.11000 D5 2.57762 0.01245 0.18948 0.17049 0.35538 2.93300 D6 -0.06157 -0.00074 -0.02159 0.01585 -0.00440 -0.06597 D7 -0.57362 0.01162 0.18264 0.15631 0.33532 -0.23830 D8 3.07037 -0.00156 -0.02844 0.00166 -0.02445 3.04591 D9 0.06008 0.00077 0.02114 -0.01413 0.00567 0.06574 D10 -2.57853 -0.01244 -0.19015 -0.16931 -0.35465 -2.93318 D11 -3.07233 0.00159 0.02931 -0.00171 0.02522 -3.04711 D12 0.57224 -0.01162 -0.18197 -0.15690 -0.33509 0.23715 D13 0.00090 -0.00002 0.00028 -0.00104 -0.00076 0.00014 D14 2.62549 0.01166 0.20251 0.14499 0.36255 2.98804 D15 -2.62429 -0.01169 -0.20235 -0.14629 -0.36357 -2.98786 D16 0.00031 0.00000 -0.00012 -0.00026 -0.00027 0.00004 Item Value Threshold Converged? Maximum Force 0.014983 0.000015 NO RMS Force 0.006895 0.000010 NO Maximum Displacement 0.268306 0.000060 NO RMS Displacement 0.090870 0.000040 NO Predicted change in Energy=-1.749802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.930563 2.409434 -0.076722 2 6 0 -0.511316 1.120525 0.024066 3 8 0 -1.219913 0.201887 -0.167366 4 6 0 0.126951 3.257049 0.025047 5 8 0 0.038243 4.414118 -0.164501 6 6 0 0.947205 1.151571 0.365251 7 1 0 1.491719 0.286783 0.685214 8 6 0 1.329345 2.430706 0.365721 9 1 0 2.258905 2.855011 0.686089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359122 0.000000 3 O 2.228274 1.175862 0.000000 4 C 1.359097 2.229825 3.344411 0.000000 5 O 2.228239 3.344448 4.396119 1.175843 0.000000 6 C 2.302948 1.498217 2.425279 2.285080 3.427982 7 H 3.309629 2.268125 2.843773 3.334800 4.457522 8 C 2.302910 2.285025 3.427905 1.498216 2.425284 9 H 3.309551 3.334793 4.457536 2.268003 2.843529 6 7 8 9 6 C 0.000000 7 H 1.070855 0.000000 8 C 1.334997 2.173672 0.000000 9 H 2.173753 2.680368 1.070865 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 -0.000026 -0.936571 0.110852 2 6 0 1.114919 -0.165659 0.011828 3 8 0 2.198044 -0.616660 -0.066205 4 6 0 -1.114906 -0.165655 0.011477 5 8 0 -2.198075 -0.616608 -0.065945 6 6 0 0.667540 1.263974 -0.013763 7 1 0 1.340125 2.089566 0.099191 8 6 0 -0.667457 1.263956 -0.014090 9 1 0 -1.340243 2.089449 0.098487 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8124628 2.5387621 1.8544147 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 277.8047746832 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.24D-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 0.000184 -0.000001 0.000020 Ang= 0.02 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=18895753. 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(RHF) = -377.226969505 A.U. after 15 cycles NFock= 15 Conv=0.75D-09 -V/T= 2.0021 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 0.001896245 -0.000585539 -0.004328658 2 6 -0.000258736 -0.006347708 -0.005052273 3 8 0.004998699 0.004924936 0.005004718 4 6 0.003245252 0.005428385 -0.004907743 5 8 0.001492351 -0.006836325 0.004931771 6 6 -0.000022292 0.024111595 0.008800203 7 1 0.000518714 -0.001680094 -0.006603246 8 6 -0.013227021 -0.020119418 0.008753894 9 1 0.001356789 0.001104169 -0.006598667 ------------------------------------------------------------------- Cartesian Forces: Max 0.024111595 RMS 0.007955214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020894191 RMS 0.004460458 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.72D-02 DEPred=-1.75D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 1.4270D+00 2.6314D+00 Trust test= 9.83D-01 RLast= 8.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01744 0.01762 0.02020 0.02178 0.02191 Eigenvalues --- 0.02759 0.15665 0.15731 0.22760 0.24988 Eigenvalues --- 0.25079 0.27801 0.37189 0.37230 0.40411 Eigenvalues --- 0.42493 0.43877 0.47327 0.48745 0.92213 Eigenvalues --- 0.95984 RFO step: Lambda=-4.47423660D-03 EMin= 1.74390966D-02 Quartic linear search produced a step of 0.28476. Iteration 1 RMS(Cart)= 0.04239697 RMS(Int)= 0.00559177 Iteration 2 RMS(Cart)= 0.00290107 RMS(Int)= 0.00483288 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00483287 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00483287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 -0.00101 0.00117 -0.00277 -0.00425 2.56412 R2 2.56832 -0.00098 0.00116 -0.00269 -0.00418 2.56415 R3 2.22206 -0.00767 0.00582 -0.01191 -0.00609 2.21597 R4 2.83122 -0.00479 0.00646 -0.01196 -0.00450 2.82672 R5 2.22202 -0.00763 0.00580 -0.01185 -0.00606 2.21597 R6 2.83122 -0.00479 0.00646 -0.01195 -0.00451 2.82671 R7 2.02362 -0.00035 -0.00147 -0.00161 -0.00309 2.02054 R8 2.52278 -0.02089 0.01169 -0.06984 -0.05491 2.46787 R9 2.02364 -0.00036 -0.00147 -0.00163 -0.00310 2.02054 A1 1.92396 -0.00360 -0.00483 -0.00429 -0.01080 1.91316 A2 2.14471 0.00240 -0.00374 0.01323 0.00845 2.15316 A3 1.87290 -0.00128 0.00616 -0.00642 0.00161 1.87452 A4 2.26518 -0.00111 -0.00251 -0.00613 -0.00971 2.25548 A5 2.14472 0.00241 -0.00378 0.01322 0.00841 2.15313 A6 1.87288 -0.00127 0.00614 -0.00639 0.00164 1.87452 A7 2.26522 -0.00112 -0.00245 -0.00623 -0.00973 2.25550 A8 2.14876 -0.00271 0.00963 -0.01570 -0.01959 2.12917 A9 1.87402 0.00312 -0.00388 0.01229 0.00649 1.88051 A10 2.24993 0.00008 0.02714 0.00997 0.02358 2.27351 A11 1.87409 0.00311 -0.00385 0.01221 0.00642 1.88051 A12 2.14854 -0.00268 0.00960 -0.01558 -0.01952 2.12903 A13 2.25007 0.00007 0.02723 0.00989 0.02358 2.27365 D1 -3.00432 -0.00121 0.00733 -0.08290 -0.07710 -3.08142 D2 0.11009 -0.00077 0.00211 -0.05919 -0.05785 0.05224 D3 3.00529 0.00118 -0.00732 0.08138 0.07557 3.08086 D4 -0.11000 0.00077 -0.00223 0.05948 0.05801 -0.05200 D5 2.93300 0.00364 0.10120 0.08015 0.17805 3.11105 D6 -0.06597 0.00021 -0.00125 0.03455 0.03409 -0.03188 D7 -0.23830 0.00420 0.09549 0.10646 0.19920 -0.03910 D8 3.04591 0.00078 -0.00696 0.06086 0.05525 3.10116 D9 0.06574 -0.00023 0.00161 -0.03538 -0.03457 0.03118 D10 -2.93318 -0.00364 -0.10099 -0.08069 -0.17836 -3.11155 D11 -3.04711 -0.00075 0.00718 -0.05971 -0.05389 -3.10100 D12 0.23715 -0.00416 -0.09542 -0.10502 -0.19769 0.03946 D13 0.00014 0.00001 -0.00022 0.00049 0.00028 0.00041 D14 2.98804 0.00341 0.10324 0.04654 0.15523 -3.13992 D15 -2.98786 -0.00339 -0.10353 -0.04584 -0.15481 3.14052 D16 0.00004 0.00000 -0.00008 0.00021 0.00014 0.00019 Item Value Threshold Converged? Maximum Force 0.020894 0.000015 NO RMS Force 0.004460 0.000010 NO Maximum Displacement 0.145545 0.000060 NO RMS Displacement 0.042577 0.000040 NO Predicted change in Energy=-3.093793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.920851 2.406559 -0.153741 2 6 0 -0.508271 1.125929 0.021981 3 8 0 -1.206351 0.196472 -0.132557 4 6 0 0.126419 3.250923 0.023509 5 8 0 0.052591 4.411116 -0.130061 6 6 0 0.934045 1.170668 0.415989 7 1 0 1.487840 0.283912 0.640065 8 6 0 1.307877 2.421959 0.416555 9 1 0 2.257277 2.859547 0.641057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356876 0.000000 3 O 2.228551 1.172641 0.000000 4 C 1.356888 2.217754 3.336211 0.000000 5 O 2.228542 3.336185 4.398654 1.172638 0.000000 6 C 2.300578 1.495835 2.414799 2.265781 3.402298 7 H 3.307197 2.252883 2.804150 3.322163 4.436987 8 C 2.300588 2.265784 3.402302 1.495831 2.414804 9 H 3.307174 3.322189 4.437022 2.252797 2.804037 6 7 8 9 6 C 0.000000 7 H 1.069222 0.000000 8 C 1.305940 2.157218 0.000000 9 H 2.157292 2.688110 1.069226 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 0.000004 -0.949973 0.046978 2 6 0 1.108873 -0.169085 0.005310 3 8 0 2.199335 -0.598813 -0.030941 4 6 0 -1.108881 -0.169074 0.005576 5 8 0 -2.199319 -0.598830 -0.030958 6 6 0 0.652970 1.255580 0.004223 7 1 0 1.343999 2.071493 0.002528 8 6 0 -0.652970 1.255585 0.004033 9 1 0 -1.344111 2.071405 0.001985 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9256470 2.5499997 1.8646895 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 278.8946394308 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.08D-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 -0.000583 0.000000 -0.000007 Ang= -0.07 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=18895781. 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(RHF) = -377.229790607 A.U. after 15 cycles NFock= 15 Conv=0.28D-09 -V/T= 2.0017 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 0.000644252 -0.000189717 -0.002062505 2 6 0.001399047 -0.004609334 0.001136979 3 8 -0.000077150 0.000349148 0.000874110 4 6 0.003729697 0.003058771 0.000967974 5 8 -0.000266795 -0.000237923 0.000929507 6 6 -0.007747469 -0.012982936 -0.000821471 7 1 0.000626002 -0.001012082 -0.000147344 8 6 0.000616106 0.015135157 -0.000755557 9 1 0.001076310 0.000488916 -0.000121695 ------------------------------------------------------------------- Cartesian Forces: Max 0.015135157 RMS 0.004377623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015144515 RMS 0.002793989 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.82D-03 DEPred=-3.09D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 2.4000D+00 1.4155D+00 Trust test= 9.12D-01 RLast= 4.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01472 0.01715 0.01972 0.02159 0.02187 Eigenvalues --- 0.02768 0.15972 0.16000 0.22746 0.24999 Eigenvalues --- 0.25284 0.27801 0.37230 0.37273 0.41276 Eigenvalues --- 0.42412 0.46953 0.47368 0.57980 0.92213 Eigenvalues --- 0.95685 RFO step: Lambda=-7.55023471D-04 EMin= 1.47207427D-02 Quartic linear search produced a step of -0.05250. Iteration 1 RMS(Cart)= 0.01558719 RMS(Int)= 0.00028493 Iteration 2 RMS(Cart)= 0.00034369 RMS(Int)= 0.00012273 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56412 0.00322 0.00022 0.00513 0.00537 2.56950 R2 2.56415 0.00322 0.00022 0.00514 0.00537 2.56952 R3 2.21597 -0.00035 0.00032 -0.00245 -0.00213 2.21384 R4 2.82672 -0.00293 0.00024 -0.00653 -0.00630 2.82041 R5 2.21597 -0.00034 0.00032 -0.00244 -0.00212 2.21385 R6 2.82671 -0.00293 0.00024 -0.00654 -0.00630 2.82041 R7 2.02054 0.00113 0.00016 0.00293 0.00309 2.02363 R8 2.46787 0.01514 0.00288 0.02360 0.02647 2.49434 R9 2.02054 0.00113 0.00016 0.00292 0.00308 2.02362 A1 1.91316 0.00391 0.00057 0.01050 0.01082 1.92398 A2 2.15316 0.00068 -0.00044 0.00283 0.00249 2.15565 A3 1.87452 -0.00150 -0.00008 -0.00480 -0.00507 1.86944 A4 2.25548 0.00082 0.00051 0.00199 0.00260 2.25808 A5 2.15313 0.00068 -0.00044 0.00288 0.00252 2.15566 A6 1.87452 -0.00150 -0.00009 -0.00481 -0.00508 1.86944 A7 2.25550 0.00082 0.00051 0.00198 0.00258 2.25808 A8 2.12917 0.00014 0.00103 -0.00220 -0.00090 2.12827 A9 1.88051 -0.00043 -0.00034 0.00081 0.00040 1.88091 A10 2.27351 0.00029 -0.00124 0.00136 0.00040 2.27390 A11 1.88051 -0.00043 -0.00034 0.00078 0.00039 1.88089 A12 2.12903 0.00015 0.00102 -0.00206 -0.00077 2.12826 A13 2.27365 0.00028 -0.00124 0.00125 0.00028 2.27393 D1 -3.08142 -0.00070 0.00405 -0.04480 -0.04083 -3.12225 D2 0.05224 -0.00077 0.00304 -0.04140 -0.03842 0.01382 D3 3.08086 0.00074 -0.00397 0.04629 0.04239 3.12325 D4 -0.05200 0.00076 -0.00305 0.04081 0.03782 -0.01418 D5 3.11105 0.00044 -0.00935 0.04560 0.03626 -3.13588 D6 -0.03188 0.00058 -0.00179 0.02594 0.02399 -0.00789 D7 -0.03910 0.00036 -0.01046 0.04926 0.03885 -0.00025 D8 3.10116 0.00050 -0.00290 0.02961 0.02659 3.12775 D9 0.03118 -0.00053 0.00181 -0.02422 -0.02225 0.00892 D10 -3.11155 -0.00041 0.00936 -0.04445 -0.03510 3.13653 D11 -3.10100 -0.00051 0.00283 -0.03012 -0.02718 -3.12818 D12 0.03946 -0.00039 0.01038 -0.05035 -0.04003 -0.00057 D13 0.00041 -0.00003 -0.00001 -0.00101 -0.00103 -0.00061 D14 -3.13992 -0.00016 -0.00815 0.02148 0.01327 -3.12665 D15 3.14052 0.00013 0.00813 -0.02286 -0.01467 3.12585 D16 0.00019 -0.00001 -0.00001 -0.00037 -0.00038 -0.00019 Item Value Threshold Converged? Maximum Force 0.015145 0.000015 NO RMS Force 0.002794 0.000010 NO Maximum Displacement 0.061480 0.000060 NO RMS Displacement 0.015548 0.000040 NO Predicted change in Energy=-3.921164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.907252 2.402507 -0.186275 2 6 0 -0.508494 1.119160 0.020716 3 8 0 -1.213698 0.193252 -0.112798 4 6 0 0.130155 3.256635 0.021381 5 8 0 0.048256 4.417816 -0.110548 6 6 0 0.929225 1.164820 0.418749 7 1 0 1.485714 0.275831 0.634983 8 6 0 1.306965 2.429560 0.419639 9 1 0 2.259704 2.867504 0.636950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359718 0.000000 3 O 2.231617 1.171513 0.000000 4 C 1.359731 2.230846 3.347874 0.000000 5 O 2.231636 3.347885 4.409022 1.171518 0.000000 6 C 2.295772 1.492498 2.412179 2.274226 3.411487 7 H 3.305072 2.250642 2.802288 3.331553 4.447263 8 C 2.295783 2.274243 3.411496 1.492496 2.412179 9 H 3.305076 3.331572 4.447276 2.250628 2.802271 6 7 8 9 6 C 0.000000 7 H 1.070859 0.000000 8 C 1.319945 2.171837 0.000000 9 H 2.171847 2.704780 1.070855 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 0.000011 -0.945696 0.013252 2 6 0 1.115427 -0.168153 0.002867 3 8 0 2.204511 -0.599634 -0.009912 4 6 0 -1.115419 -0.168158 0.002407 5 8 0 -2.204511 -0.599648 -0.009843 6 6 0 0.659964 1.253151 0.003077 7 1 0 1.352370 2.069949 -0.009338 8 6 0 -0.659981 1.253151 0.003322 9 1 0 -1.352411 2.069930 -0.008682 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9566386 2.5335712 1.8572803 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 278.5293736376 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.11D-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 0.000031 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=18895781. 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(RHF) = -377.230116764 A.U. after 14 cycles NFock= 14 Conv=0.30D-09 -V/T= 2.0019 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 -0.001906819 0.000578420 -0.000934445 2 6 0.003098334 0.001704558 0.000704693 3 8 -0.001349917 -0.000848096 0.000051901 4 6 0.001574264 -0.003091267 0.000978145 5 8 -0.000640050 0.001428294 -0.000038462 6 6 0.000434111 0.003117892 -0.000795607 7 1 0.000211115 0.000509132 0.000482945 8 6 -0.001328969 -0.002853162 -0.000903120 9 1 -0.000092069 -0.000545772 0.000453950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117892 RMS 0.001467504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004088505 RMS 0.000900658 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 Update second derivatives using D2CorX and points 4 5 6 DE= -3.26D-04 DEPred=-3.92D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7947D-01 Trust test= 8.32D-01 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01307 0.01716 0.01970 0.02152 0.02187 Eigenvalues --- 0.02920 0.15958 0.15997 0.22757 0.25000 Eigenvalues --- 0.25235 0.28887 0.37129 0.37230 0.40314 Eigenvalues --- 0.42495 0.46980 0.47373 0.70609 0.92213 Eigenvalues --- 0.96157 RFO step: Lambda=-6.72544803D-05 EMin= 1.30745267D-02 Quartic linear search produced a step of -0.13073. Iteration 1 RMS(Cart)= 0.00578059 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00003616 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56950 -0.00011 -0.00070 0.00141 0.00071 2.57021 R2 2.56952 -0.00012 -0.00070 0.00139 0.00069 2.57021 R3 2.21384 0.00148 0.00028 0.00112 0.00140 2.21524 R4 2.82041 -0.00060 0.00082 -0.00249 -0.00166 2.81875 R5 2.21385 0.00146 0.00028 0.00111 0.00139 2.21524 R6 2.82041 -0.00060 0.00082 -0.00248 -0.00166 2.81875 R7 2.02363 -0.00022 -0.00040 0.00020 -0.00020 2.02343 R8 2.49434 -0.00409 -0.00346 -0.00162 -0.00508 2.48926 R9 2.02362 -0.00021 -0.00040 0.00021 -0.00020 2.02343 A1 1.92398 -0.00197 -0.00141 -0.00264 -0.00404 1.91994 A2 2.15565 -0.00090 -0.00033 -0.00255 -0.00290 2.15275 A3 1.86944 0.00073 0.00066 0.00116 0.00183 1.87127 A4 2.25808 0.00017 -0.00034 0.00144 0.00108 2.25916 A5 2.15566 -0.00090 -0.00033 -0.00257 -0.00291 2.15275 A6 1.86944 0.00073 0.00066 0.00115 0.00183 1.87127 A7 2.25808 0.00017 -0.00034 0.00143 0.00109 2.25916 A8 2.12827 0.00042 0.00012 0.00308 0.00317 2.13145 A9 1.88091 0.00025 -0.00005 0.00027 0.00023 1.88114 A10 2.27390 -0.00067 -0.00005 -0.00324 -0.00331 2.27059 A11 1.88089 0.00026 -0.00005 0.00030 0.00025 1.88115 A12 2.12826 0.00042 0.00010 0.00311 0.00319 2.13145 A13 2.27393 -0.00068 -0.00004 -0.00329 -0.00335 2.27058 D1 -3.12225 -0.00039 0.00534 -0.02173 -0.01636 -3.13861 D2 0.01382 -0.00017 0.00502 -0.01457 -0.00954 0.00428 D3 3.12325 0.00031 -0.00554 0.01900 0.01344 3.13669 D4 -0.01418 0.00020 -0.00494 0.01554 0.01059 -0.00359 D5 -3.13588 -0.00026 -0.00474 -0.00013 -0.00487 -3.14075 D6 -0.00789 0.00006 -0.00314 0.00762 0.00452 -0.00336 D7 -0.00025 -0.00003 -0.00508 0.00758 0.00249 0.00225 D8 3.12775 0.00029 -0.00348 0.01533 0.01189 3.13963 D9 0.00892 -0.00014 0.00291 -0.01042 -0.00755 0.00137 D10 3.13653 0.00022 0.00459 -0.00161 0.00298 3.13952 D11 -3.12818 -0.00026 0.00355 -0.01414 -0.01062 -3.13879 D12 -0.00057 0.00010 0.00523 -0.00532 -0.00008 -0.00065 D13 -0.00061 0.00004 0.00013 0.00165 0.00179 0.00117 D14 -3.12665 -0.00036 -0.00173 -0.00822 -0.00995 -3.13660 D15 3.12585 0.00042 0.00192 0.01035 0.01226 3.13811 D16 -0.00019 0.00001 0.00005 0.00047 0.00052 0.00033 Item Value Threshold Converged? Maximum Force 0.004089 0.000015 NO RMS Force 0.000901 0.000010 NO Maximum Displacement 0.017361 0.000060 NO RMS Displacement 0.005792 0.000040 NO Predicted change in Energy=-4.157208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.906751 2.402371 -0.195462 2 6 0 -0.506856 1.120003 0.017784 3 8 0 -1.216346 0.194944 -0.104982 4 6 0 0.130631 3.255177 0.019987 5 8 0 0.045014 4.417873 -0.102436 6 6 0 0.930340 1.165891 0.414379 7 1 0 1.487527 0.279594 0.639166 8 6 0 1.307449 2.428016 0.414733 9 1 0 2.259568 2.863217 0.639629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360094 0.000000 3 O 2.230867 1.172255 0.000000 4 C 1.360095 2.228309 3.345892 0.000000 5 O 2.230865 3.345887 4.407285 1.172254 0.000000 6 C 2.296888 1.491619 2.412620 2.271606 3.409734 7 H 3.306865 2.251659 2.805682 3.328459 4.444791 8 C 2.296885 2.271601 3.409730 1.491617 2.412620 9 H 3.306862 3.328451 4.444784 2.251657 2.805684 6 7 8 9 6 C 0.000000 7 H 1.070751 0.000000 8 C 1.317259 2.167606 0.000000 9 H 2.167603 2.696508 1.070751 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 -0.000002 -0.947274 0.003018 2 6 0 1.114153 -0.167205 -0.000176 3 8 0 2.203643 -0.599860 -0.002001 4 6 0 -1.114156 -0.167202 0.000707 5 8 0 -2.203643 -0.599857 -0.002139 6 6 0 0.658632 1.253156 0.001092 7 1 0 1.348260 2.072250 -0.001657 8 6 0 -0.658627 1.253155 0.000628 9 1 0 -1.348248 2.072251 -0.002880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9507574 2.5368971 1.8585624 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 278.5844287760 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 1 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. 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(RHF) = -377.230163697 A.U. after 13 cycles NFock= 13 Conv=0.38D-09 -V/T= 2.0019 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 0.000051092 -0.000015269 -0.000184569 2 6 0.000277883 0.000190413 0.000582624 3 8 -0.000010454 -0.000100222 -0.000090173 4 6 0.000273788 -0.000360132 0.000047827 5 8 -0.000002421 0.000107224 0.000088269 6 6 -0.000194579 0.000102598 -0.000436550 7 1 -0.000009118 0.000172379 0.000089195 8 6 -0.000269394 0.000036949 -0.000240208 9 1 -0.000116797 -0.000133940 0.000143585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582624 RMS 0.000210371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379143 RMS 0.000129490 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 4 5 6 7 DE= -4.69D-05 DEPred=-4.16D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 2.4000D+00 1.1206D-01 Trust test= 1.13D+00 RLast= 3.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01260 0.01728 0.01998 0.02159 0.02189 Eigenvalues --- 0.02679 0.15544 0.16000 0.22756 0.25000 Eigenvalues --- 0.25302 0.29091 0.37204 0.37230 0.39408 Eigenvalues --- 0.42476 0.47101 0.47376 0.68876 0.92213 Eigenvalues --- 0.96359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.73555681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15514 -0.15514 Iteration 1 RMS(Cart)= 0.00235390 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57021 -0.00003 0.00011 0.00005 0.00016 2.57037 R2 2.57021 -0.00003 0.00011 0.00005 0.00016 2.57037 R3 2.21524 0.00009 0.00022 -0.00005 0.00017 2.21541 R4 2.81875 -0.00038 -0.00026 -0.00085 -0.00110 2.81765 R5 2.21524 0.00010 0.00022 -0.00005 0.00017 2.21541 R6 2.81875 -0.00038 -0.00026 -0.00084 -0.00110 2.81765 R7 2.02343 -0.00013 -0.00003 -0.00028 -0.00032 2.02311 R8 2.48926 -0.00033 -0.00079 -0.00003 -0.00082 2.48844 R9 2.02343 -0.00013 -0.00003 -0.00028 -0.00031 2.02311 A1 1.91994 -0.00011 -0.00063 0.00019 -0.00045 1.91949 A2 2.15275 0.00004 -0.00045 0.00033 -0.00013 2.15262 A3 1.87127 -0.00001 0.00028 -0.00025 0.00002 1.87129 A4 2.25916 -0.00003 0.00017 -0.00006 0.00009 2.25925 A5 2.15275 0.00004 -0.00045 0.00033 -0.00012 2.15263 A6 1.87127 -0.00001 0.00028 -0.00025 0.00002 1.87129 A7 2.25916 -0.00003 0.00017 -0.00008 0.00009 2.25926 A8 2.13145 0.00007 0.00049 0.00068 0.00117 2.13262 A9 1.88114 0.00007 0.00004 0.00018 0.00021 1.88135 A10 2.27059 -0.00014 -0.00051 -0.00085 -0.00137 2.26922 A11 1.88115 0.00006 0.00004 0.00016 0.00020 1.88135 A12 2.13145 0.00007 0.00050 0.00068 0.00117 2.13262 A13 2.27058 -0.00014 -0.00052 -0.00084 -0.00136 2.26922 D1 -3.13861 0.00001 -0.00254 0.00195 -0.00059 -3.13920 D2 0.00428 -0.00012 -0.00148 -0.00644 -0.00792 -0.00363 D3 3.13669 0.00013 0.00208 0.00642 0.00850 -3.13800 D4 -0.00359 0.00007 0.00164 0.00340 0.00504 0.00145 D5 -3.14075 0.00001 -0.00076 0.00315 0.00238 -3.13837 D6 -0.00336 0.00013 0.00070 0.00733 0.00803 0.00467 D7 0.00225 -0.00014 0.00039 -0.00593 -0.00554 -0.00330 D8 3.13963 -0.00001 0.00184 -0.00175 0.00010 3.13974 D9 0.00137 0.00001 -0.00117 0.00140 0.00023 0.00160 D10 3.13952 0.00007 0.00046 0.00226 0.00272 -3.14094 D11 -3.13879 -0.00005 -0.00165 -0.00187 -0.00352 3.14088 D12 -0.00065 0.00001 -0.00001 -0.00101 -0.00102 -0.00167 D13 0.00117 -0.00008 0.00028 -0.00516 -0.00488 -0.00370 D14 -3.13660 -0.00015 -0.00154 -0.00610 -0.00764 3.13894 D15 3.13811 0.00005 0.00190 -0.00052 0.00137 3.13948 D16 0.00033 -0.00002 0.00008 -0.00147 -0.00139 -0.00106 Item Value Threshold Converged? Maximum Force 0.000379 0.000015 NO RMS Force 0.000129 0.000010 NO Maximum Displacement 0.006953 0.000060 NO RMS Displacement 0.002354 0.000040 NO Predicted change in Energy=-4.065455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.905909 2.402118 -0.199142 2 6 0 -0.507356 1.120260 0.020133 3 8 0 -1.216935 0.195093 -0.102152 4 6 0 0.131230 3.254886 0.018154 5 8 0 0.044668 4.418001 -0.100428 6 6 0 0.930569 1.166052 0.411876 7 1 0 1.488536 0.280803 0.638058 8 6 0 1.307152 2.427881 0.413693 9 1 0 2.258623 2.861992 0.642606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360179 0.000000 3 O 2.230943 1.172344 0.000000 4 C 1.360179 2.228099 3.345797 0.000000 5 O 2.230947 3.345798 4.407335 1.172344 0.000000 6 C 2.296487 1.491035 2.412210 2.270945 3.409171 7 H 3.306698 2.251689 2.806213 3.327421 4.443706 8 C 2.296491 2.270947 3.409172 1.491034 2.412211 9 H 3.306704 3.327423 4.443706 2.251690 2.806218 6 7 8 9 6 C 0.000000 7 H 1.070585 0.000000 8 C 1.316826 2.166376 0.000000 9 H 2.166375 2.693621 1.070585 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 0.000002 -0.947404 -0.001029 2 6 0 1.114049 -0.167032 0.001939 3 8 0 2.203667 -0.599604 0.000060 4 6 0 -1.114049 -0.167033 -0.000818 5 8 0 -2.203667 -0.599606 0.000476 6 6 0 0.658411 1.252676 -0.000910 7 1 0 1.346809 2.072590 -0.002318 8 6 0 -0.658414 1.252677 0.000569 9 1 0 -1.346809 2.072594 0.001573 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9539514 2.5371153 1.8589047 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 278.6117052950 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 1 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. 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(RHF) = -377.230162362 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 2.0018 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 0.000053537 -0.000014300 0.000300029 2 6 0.000258071 -0.000123449 -0.001193775 3 8 -0.000051677 0.000052726 0.000394264 4 6 -0.000180557 0.000100828 0.000478449 5 8 0.000082091 -0.000063308 -0.000163607 6 6 -0.000234188 -0.000236047 0.000411030 7 1 -0.000047318 -0.000017625 0.000072679 8 6 0.000102989 0.000274390 -0.000200171 9 1 0.000017052 0.000026783 -0.000098897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193775 RMS 0.000303938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306021 RMS 0.000131665 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 4 5 6 7 8 DE= 1.34D-06 DEPred=-4.07D-06 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.95D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01031 0.01754 0.02020 0.02121 0.02182 Eigenvalues --- 0.05941 0.15104 0.16000 0.22756 0.25000 Eigenvalues --- 0.25346 0.28515 0.37153 0.37230 0.38136 Eigenvalues --- 0.42474 0.46499 0.47377 0.68010 0.92213 Eigenvalues --- 0.96363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.31437431D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35235 0.77902 -0.13137 Iteration 1 RMS(Cart)= 0.00119066 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57037 -0.00002 -0.00001 -0.00001 -0.00003 2.57034 R2 2.57037 -0.00002 -0.00001 -0.00001 -0.00003 2.57034 R3 2.21541 -0.00005 0.00008 -0.00010 -0.00002 2.21539 R4 2.81765 -0.00006 0.00050 -0.00062 -0.00013 2.81752 R5 2.21541 -0.00005 0.00007 -0.00010 -0.00002 2.21539 R6 2.81765 -0.00006 0.00050 -0.00062 -0.00013 2.81752 R7 2.02311 0.00001 0.00018 -0.00021 -0.00003 2.02308 R8 2.48844 0.00031 -0.00014 0.00044 0.00030 2.48875 R9 2.02311 0.00000 0.00018 -0.00021 -0.00003 2.02308 A1 1.91949 0.00011 -0.00024 0.00040 0.00016 1.91965 A2 2.15262 0.00005 -0.00030 0.00045 0.00015 2.15277 A3 1.87129 -0.00003 0.00023 -0.00030 -0.00007 1.87122 A4 2.25925 -0.00002 0.00008 -0.00015 -0.00007 2.25919 A5 2.15263 0.00005 -0.00030 0.00045 0.00014 2.15278 A6 1.87129 -0.00003 0.00022 -0.00029 -0.00007 1.87122 A7 2.25926 -0.00002 0.00008 -0.00015 -0.00007 2.25919 A8 2.13262 -0.00002 -0.00034 0.00030 -0.00004 2.13258 A9 1.88135 -0.00003 -0.00010 0.00010 0.00000 1.88134 A10 2.26922 0.00005 0.00045 -0.00040 0.00004 2.26926 A11 1.88135 -0.00003 -0.00009 0.00009 -0.00001 1.88134 A12 2.13262 -0.00002 -0.00034 0.00030 -0.00004 2.13258 A13 2.26922 0.00005 0.00044 -0.00039 0.00005 2.26926 D1 -3.13920 -0.00024 -0.00177 -0.00166 -0.00343 3.14056 D2 -0.00363 0.00020 0.00387 -0.00089 0.00298 -0.00065 D3 -3.13800 -0.00020 -0.00374 0.00063 -0.00311 -3.14111 D4 0.00145 -0.00005 -0.00187 0.00127 -0.00060 0.00085 D5 -3.13837 -0.00020 -0.00218 -0.00112 -0.00331 3.14152 D6 0.00467 -0.00029 -0.00461 0.00011 -0.00450 0.00017 D7 -0.00330 0.00028 0.00392 -0.00029 0.00363 0.00033 D8 3.13974 0.00018 0.00149 0.00094 0.00243 -3.14102 D9 0.00160 -0.00015 -0.00114 -0.00120 -0.00234 -0.00074 D10 -3.14094 -0.00005 -0.00137 0.00045 -0.00092 3.14132 D11 3.14088 0.00002 0.00088 -0.00051 0.00037 3.14125 D12 -0.00167 0.00011 0.00065 0.00114 0.00179 0.00012 D13 -0.00370 0.00026 0.00339 0.00064 0.00404 0.00034 D14 3.13894 0.00016 0.00364 -0.00117 0.00247 3.14142 D15 3.13948 0.00015 0.00072 0.00200 0.00272 -3.14098 D16 -0.00106 0.00005 0.00097 0.00018 0.00115 0.00010 Item Value Threshold Converged? Maximum Force 0.000306 0.000015 NO RMS Force 0.000132 0.000010 NO Maximum Displacement 0.004323 0.000060 NO RMS Displacement 0.001191 0.000040 NO Predicted change in Energy=-4.408700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.905967 2.402137 -0.198566 2 6 0 -0.506729 1.120019 0.017845 3 8 0 -1.216839 0.194992 -0.102271 4 6 0 0.130929 3.255028 0.019322 5 8 0 0.044617 4.418087 -0.099859 6 6 0 0.930367 1.166027 0.412339 7 1 0 1.487890 0.280883 0.639944 8 6 0 1.307332 2.427911 0.412942 9 1 0 2.258976 2.862002 0.641102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360166 0.000000 3 O 2.231010 1.172331 0.000000 4 C 1.360166 2.228200 3.345906 0.000000 5 O 2.231011 3.345907 4.407473 1.172331 0.000000 6 C 2.296365 1.490968 2.412101 2.271010 3.409222 7 H 3.306564 2.251591 2.806033 3.327470 4.443738 8 C 2.296366 2.271013 3.409225 1.490967 2.412098 9 H 3.306566 3.327473 4.443742 2.251591 2.806031 6 7 8 9 6 C 0.000000 7 H 1.070568 0.000000 8 C 1.316987 2.166533 0.000000 9 H 2.166533 2.693836 1.070569 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 0.000002 -0.947331 -0.000599 2 6 0 1.114101 -0.167053 -0.000169 3 8 0 2.203737 -0.599549 0.000410 4 6 0 -1.114099 -0.167055 0.000080 5 8 0 -2.203736 -0.599551 0.000372 6 6 0 0.658491 1.252597 -0.000040 7 1 0 1.346915 2.072469 0.000354 8 6 0 -0.658496 1.252596 -0.000174 9 1 0 -1.346921 2.072467 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9549152 2.5369172 1.8588661 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 278.6115881760 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 1 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 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=18895781. 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(RHF) = -377.230166176 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -V/T= 2.0018 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 0.000021064 -0.000005869 0.000046474 2 6 -0.000032726 0.000011329 0.000039924 3 8 0.000023641 0.000018628 -0.000025860 4 6 0.000008434 -0.000002867 -0.000111529 5 8 -0.000005047 -0.000024523 0.000024443 6 6 -0.000019362 -0.000065492 -0.000004715 7 1 -0.000006358 -0.000029547 -0.000017439 8 6 0.000004101 0.000068825 0.000050617 9 1 0.000006252 0.000029516 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111529 RMS 0.000035943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091259 RMS 0.000023401 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 4 5 6 7 8 9 DE= -3.81D-06 DEPred=-4.41D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.2000D+00 3.3126D-02 Trust test= 8.65D-01 RLast= 1.10D-02 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01322 0.01756 0.02097 0.02159 0.02495 Eigenvalues --- 0.07079 0.15627 0.16000 0.22756 0.25000 Eigenvalues --- 0.25279 0.28702 0.37180 0.37230 0.38965 Eigenvalues --- 0.42475 0.45523 0.47376 0.69914 0.92213 Eigenvalues --- 0.96471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.97788395D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80770 0.08394 0.10364 0.00472 Iteration 1 RMS(Cart)= 0.00028613 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57034 -0.00003 -0.00002 -0.00005 -0.00007 2.57027 R2 2.57034 -0.00003 -0.00002 -0.00005 -0.00007 2.57027 R3 2.21539 -0.00003 -0.00002 0.00000 -0.00002 2.21537 R4 2.81752 -0.00001 0.00015 -0.00014 0.00001 2.81754 R5 2.21539 -0.00003 -0.00002 0.00000 -0.00002 2.21537 R6 2.81752 -0.00001 0.00015 -0.00014 0.00002 2.81753 R7 2.02308 0.00002 0.00004 0.00000 0.00004 2.02312 R8 2.48875 0.00009 0.00005 0.00010 0.00015 2.48889 R9 2.02308 0.00002 0.00004 -0.00001 0.00004 2.02312 A1 1.91965 0.00002 0.00004 -0.00002 0.00002 1.91967 A2 2.15277 0.00000 0.00000 0.00000 -0.00001 2.15277 A3 1.87122 0.00001 0.00000 0.00003 0.00004 1.87126 A4 2.25919 0.00000 0.00000 -0.00003 -0.00003 2.25916 A5 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A6 1.87122 0.00001 0.00000 0.00003 0.00004 1.87126 A7 2.25919 0.00000 0.00000 -0.00003 -0.00003 2.25916 A8 2.13258 -0.00002 -0.00013 -0.00001 -0.00014 2.13243 A9 1.88134 -0.00002 -0.00002 -0.00002 -0.00005 1.88130 A10 2.26926 0.00003 0.00016 0.00004 0.00019 2.26946 A11 1.88134 -0.00002 -0.00002 -0.00002 -0.00004 1.88130 A12 2.13258 -0.00002 -0.00013 -0.00001 -0.00015 2.13243 A13 2.26926 0.00003 0.00015 0.00004 0.00019 2.26946 D1 3.14056 0.00003 0.00080 0.00015 0.00095 3.14151 D2 -0.00065 0.00001 0.00033 0.00063 0.00096 0.00030 D3 -3.14111 0.00001 -0.00039 0.00021 -0.00018 -3.14128 D4 0.00085 -0.00002 -0.00048 -0.00076 -0.00124 -0.00039 D5 3.14152 0.00001 0.00040 -0.00050 -0.00010 3.14141 D6 0.00017 0.00001 -0.00003 -0.00023 -0.00026 -0.00009 D7 0.00033 -0.00001 -0.00011 0.00002 -0.00009 0.00024 D8 -3.14102 -0.00001 -0.00053 0.00029 -0.00025 -3.14126 D9 -0.00074 0.00003 0.00046 0.00060 0.00106 0.00033 D10 3.14132 0.00001 -0.00013 0.00073 0.00060 -3.14127 D11 3.14125 -0.00001 0.00036 -0.00044 -0.00008 3.14116 D12 0.00012 -0.00002 -0.00023 -0.00031 -0.00055 -0.00043 D13 0.00034 -0.00002 -0.00026 -0.00022 -0.00048 -0.00014 D14 3.14142 0.00000 0.00040 -0.00036 0.00003 3.14145 D15 -3.14098 -0.00002 -0.00073 0.00008 -0.00065 3.14155 D16 0.00010 0.00000 -0.00007 -0.00006 -0.00014 -0.00004 Item Value Threshold Converged? Maximum Force 0.000091 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.001114 0.000060 NO RMS Displacement 0.000286 0.000040 NO Predicted change in Energy=-9.482025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.906086 2.402173 -0.197976 2 6 0 -0.506733 1.120045 0.017933 3 8 0 -1.216766 0.195011 -0.102492 4 6 0 0.131024 3.254977 0.019003 5 8 0 0.044688 4.418026 -0.100161 6 6 0 0.930382 1.165980 0.412392 7 1 0 1.487822 0.280685 0.639702 8 6 0 1.307330 2.427952 0.413137 9 1 0 2.258916 2.862236 0.641259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360129 0.000000 3 O 2.230965 1.172321 0.000000 4 C 1.360129 2.228153 3.345846 0.000000 5 O 2.230965 3.345846 4.407395 1.172321 0.000000 6 C 2.296375 1.490976 2.412080 2.271042 3.409247 7 H 3.306541 2.251527 2.805885 3.327549 4.443830 8 C 2.296374 2.271042 3.409246 1.490975 2.412080 9 H 3.306541 3.327549 4.443829 2.251527 2.805884 6 7 8 9 6 C 0.000000 7 H 1.070588 0.000000 8 C 1.317066 2.166718 0.000000 9 H 2.166718 2.694253 1.070588 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 -0.947304 -0.000005 2 6 0 1.114077 -0.167058 -0.000123 3 8 0 2.203697 -0.599567 0.000104 4 6 0 -1.114077 -0.167058 -0.000228 5 8 0 -2.203697 -0.599567 0.000120 6 6 0 0.658533 1.252621 -0.000024 7 1 0 1.347126 2.072375 0.000076 8 6 0 -0.658533 1.252620 0.000032 9 1 0 -1.347126 2.072375 0.000224 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9548625 2.5369730 1.8588921 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 278.6127277343 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 1 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. 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(RHF) = -377.230166214 A.U. after 11 cycles NFock= 11 Conv=0.56D-09 -V/T= 2.0018 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 0.000020465 -0.000006242 -0.000052938 2 6 -0.000010595 0.000008926 0.000050527 3 8 0.000004675 -0.000005153 -0.000019578 4 6 -0.000031528 0.000003716 0.000114184 5 8 0.000012657 -0.000000019 -0.000040826 6 6 0.000006155 0.000016886 -0.000013568 7 1 -0.000004697 -0.000003991 0.000002721 8 6 0.000002746 -0.000019564 -0.000036730 9 1 0.000000121 0.000005441 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114184 RMS 0.000030212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029035 RMS 0.000012307 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -3.73D-08 DEPred=-9.48D-08 R= 3.93D-01 Trust test= 3.93D-01 RLast= 2.48D-03 DXMaxT set to 7.14D-01 ITU= 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01193 0.01759 0.02134 0.02334 0.05691 Eigenvalues --- 0.07110 0.15057 0.16000 0.22756 0.25000 Eigenvalues --- 0.25133 0.28617 0.37139 0.37230 0.38956 Eigenvalues --- 0.42475 0.43591 0.47376 0.68877 0.92213 Eigenvalues --- 0.96120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.32022365D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.38810 0.52070 0.04584 0.03322 0.01214 Iteration 1 RMS(Cart)= 0.00012263 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57027 0.00000 0.00003 -0.00004 -0.00002 2.57026 R2 2.57027 0.00000 0.00003 -0.00005 -0.00002 2.57026 R3 2.21537 0.00000 -0.00001 0.00001 0.00000 2.21536 R4 2.81754 0.00000 0.00007 -0.00007 0.00001 2.81754 R5 2.21537 0.00000 -0.00001 0.00001 0.00000 2.21536 R6 2.81753 0.00000 0.00007 -0.00007 0.00001 2.81754 R7 2.02312 0.00000 0.00000 0.00001 0.00001 2.02313 R8 2.48889 -0.00001 -0.00002 0.00001 -0.00001 2.48889 R9 2.02312 0.00000 0.00000 0.00001 0.00001 2.02313 A1 1.91967 0.00000 0.00004 -0.00005 0.00000 1.91966 A2 2.15277 0.00000 0.00003 -0.00003 0.00000 2.15276 A3 1.87126 0.00000 -0.00004 0.00005 0.00001 1.87127 A4 2.25916 0.00000 0.00001 -0.00001 0.00000 2.25915 A5 2.15277 0.00000 0.00003 -0.00004 0.00000 2.15276 A6 1.87126 0.00000 -0.00004 0.00005 0.00001 1.87127 A7 2.25916 0.00000 0.00001 -0.00001 0.00000 2.25915 A8 2.13243 -0.00001 0.00000 -0.00003 -0.00003 2.13240 A9 1.88130 0.00000 0.00002 -0.00002 -0.00001 1.88129 A10 2.26946 0.00000 -0.00002 0.00006 0.00004 2.26949 A11 1.88130 0.00000 0.00002 -0.00002 -0.00001 1.88129 A12 2.13243 -0.00001 0.00000 -0.00004 -0.00003 2.13240 A13 2.26946 0.00001 -0.00002 0.00006 0.00004 2.26949 D1 3.14151 0.00000 -0.00004 0.00017 0.00013 -3.14155 D2 0.00030 -0.00002 -0.00038 0.00009 -0.00029 0.00001 D3 -3.14128 -0.00002 -0.00016 -0.00020 -0.00035 3.14155 D4 -0.00039 0.00003 0.00045 -0.00008 0.00038 -0.00001 D5 3.14141 0.00001 0.00031 -0.00011 0.00021 -3.14156 D6 -0.00009 0.00001 0.00015 -0.00006 0.00008 0.00000 D7 0.00024 -0.00001 -0.00005 -0.00020 -0.00025 -0.00001 D8 -3.14126 -0.00002 -0.00022 -0.00015 -0.00037 3.14155 D9 0.00033 -0.00002 -0.00036 0.00004 -0.00032 0.00001 D10 -3.14127 -0.00002 -0.00044 0.00009 -0.00036 3.14156 D11 3.14116 0.00003 0.00031 0.00016 0.00047 -3.14155 D12 -0.00043 0.00003 0.00022 0.00022 0.00044 0.00001 D13 -0.00014 0.00001 0.00012 0.00002 0.00014 0.00000 D14 3.14145 0.00001 0.00022 -0.00004 0.00018 -3.14156 D15 3.14155 0.00000 -0.00006 0.00006 0.00000 3.14155 D16 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000445 0.000060 NO RMS Displacement 0.000123 0.000040 NO Predicted change in Energy=-4.718764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.906077 2.402170 -0.197990 2 6 0 -0.506761 1.120062 0.018050 3 8 0 -1.216715 0.195008 -0.102661 4 6 0 0.130959 3.254987 0.019238 5 8 0 0.044726 4.418002 -0.100306 6 6 0 0.930367 1.165987 0.412478 7 1 0 1.487803 0.280656 0.639684 8 6 0 1.307325 2.427952 0.413181 9 1 0 2.258948 2.862261 0.641124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360121 0.000000 3 O 2.230953 1.172319 0.000000 4 C 1.360121 2.228137 3.345827 0.000000 5 O 2.230952 3.345827 4.407372 1.172319 0.000000 6 C 2.296377 1.490979 2.412079 2.271038 3.409240 7 H 3.306536 2.251514 2.805856 3.327556 4.443837 8 C 2.296376 2.271038 3.409239 1.490979 2.412079 9 H 3.306536 3.327555 4.443837 2.251514 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 2.166738 2.694318 1.070592 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): 6.9548447 2.5369977 1.8589042 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 278.6134173148 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 1 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 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=18895781. 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(RHF) = -377.230166253 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0018 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 0.000000997 -0.000000489 0.000002626 2 6 0.000008409 0.000003270 -0.000002349 3 8 -0.000004624 -0.000009693 0.000001820 4 6 0.000004897 -0.000007249 -0.000001542 5 8 0.000001628 0.000010595 0.000001572 6 6 -0.000000494 0.000009405 -0.000001221 7 1 -0.000002943 0.000000765 0.000000282 8 6 -0.000005092 -0.000007621 -0.000001398 9 1 -0.000002779 0.000001017 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010595 RMS 0.000004731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010261 RMS 0.000003569 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 DE= -3.96D-08 DEPred=-4.72D-08 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.15D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01296 0.01759 0.02134 0.02505 0.06789 Eigenvalues --- 0.07108 0.15021 0.16000 0.22756 0.24978 Eigenvalues --- 0.25001 0.27877 0.36963 0.37230 0.39584 Eigenvalues --- 0.42474 0.43013 0.47376 0.70117 0.92213 Eigenvalues --- 0.96939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93212 0.05266 0.02169 -0.00194 -0.00454 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57026 0.00000 0.00000 0.00000 0.00001 2.57026 R2 2.57026 0.00000 0.00000 0.00001 0.00001 2.57026 R3 2.21536 0.00001 0.00000 0.00001 0.00001 2.21537 R4 2.81754 -0.00001 -0.00001 -0.00001 -0.00001 2.81753 R5 2.21536 0.00001 0.00000 0.00001 0.00001 2.21537 R6 2.81754 -0.00001 -0.00001 -0.00001 -0.00001 2.81753 R7 2.02313 0.00000 0.00000 0.00000 0.00000 2.02312 R8 2.48889 -0.00001 0.00000 -0.00001 -0.00001 2.48887 R9 2.02313 0.00000 0.00000 0.00000 0.00000 2.02312 A1 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A2 2.15276 0.00000 0.00000 0.00001 0.00001 2.15278 A3 1.87127 0.00000 0.00000 -0.00001 -0.00001 1.87126 A4 2.25915 0.00000 0.00000 -0.00001 -0.00001 2.25915 A5 2.15276 0.00000 0.00000 0.00001 0.00001 2.15278 A6 1.87127 0.00000 0.00000 -0.00001 -0.00001 1.87126 A7 2.25915 0.00000 0.00000 -0.00001 -0.00001 2.25915 A8 2.13240 0.00000 0.00001 -0.00002 -0.00001 2.13239 A9 1.88129 0.00000 0.00000 0.00001 0.00001 1.88130 A10 2.26949 0.00000 -0.00001 0.00002 0.00000 2.26950 A11 1.88129 0.00000 0.00000 0.00000 0.00001 1.88130 A12 2.13240 0.00000 0.00001 -0.00002 -0.00001 2.13239 A13 2.26949 0.00000 -0.00001 0.00002 0.00000 2.26950 D1 -3.14155 0.00000 -0.00005 0.00001 -0.00004 -3.14158 D2 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D3 3.14155 0.00000 0.00005 -0.00001 0.00003 3.14158 D4 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D5 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D6 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D7 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 D8 3.14155 0.00000 0.00005 -0.00001 0.00004 3.14159 D9 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D10 3.14156 0.00000 0.00002 0.00000 0.00002 3.14159 D11 -3.14155 0.00000 -0.00004 0.00001 -0.00004 -3.14159 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14156 0.00000 -0.00003 0.00001 -0.00003 -3.14158 D15 3.14155 0.00000 0.00003 -0.00001 0.00003 3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-6.087890D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3601 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3601 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1723 -DE/DX = 0.0 ! ! R4 R(2,6) 1.491 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1723 -DE/DX = 0.0 ! ! R6 R(4,8) 1.491 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0706 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3171 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0706 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9887 -DE/DX = 0.0 ! ! A2 A(1,2,3) 123.3443 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.2157 -DE/DX = 0.0 ! ! A4 A(3,2,6) 129.44 -DE/DX = 0.0 ! ! A5 A(1,4,5) 123.3443 -DE/DX = 0.0 ! ! A6 A(1,4,8) 107.2157 -DE/DX = 0.0 ! ! A7 A(5,4,8) 129.44 -DE/DX = 0.0 ! ! A8 A(2,6,7) 122.1776 -DE/DX = 0.0 ! ! A9 A(2,6,8) 107.79 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.0325 -DE/DX = 0.0 ! ! A11 A(4,8,6) 107.79 -DE/DX = 0.0 ! ! A12 A(4,8,9) 122.1776 -DE/DX = 0.0 ! ! A13 A(6,8,9) 130.0324 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.9974 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 0.0005 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 179.9976 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -0.0005 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -179.9983 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0002 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) -0.0006 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) 179.9975 -DE/DX = 0.0 ! ! D9 D(1,4,8,6) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,4,8,9) 179.9984 -DE/DX = 0.0 ! ! D11 D(5,4,8,6) -179.9976 -DE/DX = 0.0 ! ! D12 D(5,4,8,9) 0.0004 -DE/DX = 0.0 ! ! D13 D(2,6,8,4) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,6,8,9) -179.9979 -DE/DX = 0.0 ! ! D15 D(7,6,8,4) 179.9977 -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 -0.906077 2.402170 -0.197990 2 6 0 -0.506761 1.120062 0.018050 3 8 0 -1.216715 0.195008 -0.102661 4 6 0 0.130959 3.254987 0.019238 5 8 0 0.044726 4.418002 -0.100306 6 6 0 0.930367 1.165987 0.412478 7 1 0 1.487803 0.280656 0.639684 8 6 0 1.307325 2.427952 0.413181 9 1 0 2.258948 2.862261 0.641124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360121 0.000000 3 O 2.230953 1.172319 0.000000 4 C 1.360121 2.228137 3.345827 0.000000 5 O 2.230952 3.345827 4.407372 1.172319 0.000000 6 C 2.296377 1.490979 2.412079 2.271038 3.409240 7 H 3.306536 2.251514 2.805856 3.327556 4.443837 8 C 2.296376 2.271038 3.409239 1.490979 2.412079 9 H 3.306536 3.327555 4.443837 2.251514 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 2.166738 2.694318 1.070592 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): 6.9548447 2.5369977 1.8589042 ********************************************************************** 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 -- -20.65459 -20.59657 -20.59657 -11.42145 -11.42142 Alpha occ. eigenvalues -- -11.30610 -11.30425 -1.54015 -1.45754 -1.41146 Alpha occ. eigenvalues -- -1.15629 -0.95927 -0.87342 -0.83018 -0.73339 Alpha occ. eigenvalues -- -0.70954 -0.69371 -0.67272 -0.64015 -0.61805 Alpha occ. eigenvalues -- -0.58485 -0.50636 -0.50479 -0.47138 -0.44581 Alpha virt. eigenvalues -- 0.03772 0.21960 0.23742 0.25183 0.27012 Alpha virt. eigenvalues -- 0.33164 0.36667 0.40140 0.46076 0.47341 Alpha virt. eigenvalues -- 0.59359 0.66298 0.67785 0.68909 0.69774 Alpha virt. eigenvalues -- 0.76423 0.78058 0.79992 0.81800 0.87154 Alpha virt. eigenvalues -- 0.91455 0.93006 0.96702 0.97734 1.03743 Alpha virt. eigenvalues -- 1.05856 1.09046 1.11352 1.20304 1.21892 Alpha virt. eigenvalues -- 1.21933 1.28141 1.28480 1.31876 1.35634 Alpha virt. eigenvalues -- 1.38396 1.40451 1.53618 1.57416 1.60807 Alpha virt. eigenvalues -- 1.60956 1.69991 1.74193 1.77444 1.79362 Alpha virt. eigenvalues -- 1.86263 2.00181 2.01599 2.01904 2.05651 Alpha virt. eigenvalues -- 2.06843 2.07575 2.08641 2.09293 2.24526 Alpha virt. eigenvalues -- 2.26507 2.29908 2.36640 2.42865 2.45051 Alpha virt. eigenvalues -- 2.54889 2.59006 2.63922 2.65015 2.86215 Alpha virt. eigenvalues -- 2.89036 2.94912 2.95744 2.98568 3.04441 Alpha virt. eigenvalues -- 3.12485 3.21278 3.30849 3.35150 3.42316 Alpha virt. eigenvalues -- 3.56894 3.61112 4.36562 4.39004 4.53548 Alpha virt. eigenvalues -- 4.77305 4.78689 4.87579 5.23127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.427982 0.255080 -0.063811 0.255080 -0.063811 -0.100471 2 C 0.255080 4.005682 0.642500 -0.030852 -0.000246 0.412780 3 O -0.063811 0.642500 7.979301 -0.000246 -0.000023 -0.067444 4 C 0.255080 -0.030852 -0.000246 4.005682 0.642500 -0.065121 5 O -0.063811 -0.000246 -0.000023 0.642500 7.979301 0.003983 6 C -0.100471 0.412780 -0.067444 -0.065121 0.003983 5.229960 7 H 0.001706 -0.015046 0.000604 0.001790 -0.000025 0.367637 8 C -0.100471 -0.065121 0.003983 0.412780 -0.067444 0.496059 9 H 0.001706 0.001790 -0.000025 -0.015046 0.000604 -0.013812 7 8 9 1 O 0.001706 -0.100471 0.001706 2 C -0.015046 -0.065121 0.001790 3 O 0.000604 0.003983 -0.000025 4 C 0.001790 0.412780 -0.015046 5 O -0.000025 -0.067444 0.000604 6 C 0.367637 0.496059 -0.013812 7 H 0.385602 -0.013812 0.000072 8 C -0.013812 5.229960 0.367637 9 H 0.000072 0.367637 0.385602 Mulliken charges: 1 1 O -0.612990 2 C 0.793434 3 O -0.494839 4 C 0.793434 5 O -0.494839 6 C -0.263570 7 H 0.271471 8 C -0.263570 9 H 0.271471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.612990 2 C 0.793434 3 O -0.494839 4 C 0.793434 5 O -0.494839 6 C 0.007901 8 C 0.007901 Electronic spatial extent (au): = 598.4392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5681 Z= 0.0001 Tot= 4.5681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0816 YY= -36.1876 ZZ= -37.0640 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3038 YY= 4.5901 ZZ= 3.7137 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.8241 ZZZ= -0.0001 XYY= 0.0000 XXY= 13.3272 XXZ= 0.0005 XZZ= 0.0000 YZZ= -4.4361 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2120 YYYY= -196.3047 ZZZZ= -31.8547 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0008 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -106.6991 XXZZ= -80.0532 YYZZ= -44.0109 XXYZ= -0.0006 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.786134173148D+02 E-N=-1.444003774246D+03 KE= 3.765366149482D+02 1\1\GINC-CX1-15-34-1\FOpt\RHF\6-31G(d)\C4H2O3\SCAN-USER-1\05-Feb-2014\ 0\\# opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver= 9\\Title Card Required\\0,1\O,-0.9060770228,2.4021702921,-0.1979899252 \C,-0.5067605988,1.120061849,0.0180496301\O,-1.2167147226,0.1950077532 ,-0.1026606008\C,0.13095862,3.2549874238,0.0192382341\O,0.044726329,4. 4180024868,-0.1003064214\C,0.9303670221,1.1659865198,0.4124775681\H,1. 4878032693,0.2806561027,0.6396835039\C,1.3073253145,2.4279518744,0.413 1813853\H,2.2589477392,2.8622609883,0.641123956\\Version=ES64L-G09RevD .01\State=1-A\HF=-377.2301663\RMSD=8.761e-10\RMSF=4.731e-06\Dipole=1.6 542369,-0.4944123,0.4990501\Quadrupole=2.5812446,-5.3924647,2.8112201, -2.6152608,0.1650528,-0.0543137\PG=C01 [X(C4H2O3)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 3 minutes 19.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 15:45:29 2014.