Entering Link 1 = C:\G09W\l1.exe PID= 3204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\maleic anhydride + d iene\anhydride initial opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.16484 1.56468 0.2857 C 0.44826 3.7722 -0.54288 C -0.64083 3.0077 -0.56897 H 0.52307 4.78234 -0.88773 H -1.60481 3.28864 -0.93872 C 1.57053 2.94161 0.08967 C -0.26102 1.65591 0.04579 O 2.70059 3.39876 0.40201 O -1.08424 0.74193 0.31132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4488 estimate D2E/DX2 ! ! R2 R(1,7) 1.4488 estimate D2E/DX2 ! ! R3 R(2,3) 1.3309 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.5328 estimate D2E/DX2 ! ! R6 R(3,5) 1.07 estimate D2E/DX2 ! ! R7 R(3,7) 1.5328 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.2584 estimate D2E/DX2 ! ! A1 A(6,1,7) 101.1473 estimate D2E/DX2 ! ! A2 A(3,2,4) 126.3835 estimate D2E/DX2 ! ! A3 A(3,2,6) 107.2152 estimate D2E/DX2 ! ! A4 A(4,2,6) 126.3972 estimate D2E/DX2 ! ! A5 A(2,3,5) 126.3835 estimate D2E/DX2 ! ! A6 A(2,3,7) 107.2152 estimate D2E/DX2 ! ! A7 A(5,3,7) 126.3972 estimate D2E/DX2 ! ! A8 A(1,6,2) 111.4582 estimate D2E/DX2 ! ! A9 A(1,6,8) 124.2738 estimate D2E/DX2 ! ! A10 A(2,6,8) 124.2679 estimate D2E/DX2 ! ! A11 A(1,7,3) 111.4582 estimate D2E/DX2 ! ! A12 A(1,7,9) 124.2738 estimate D2E/DX2 ! ! A13 A(3,7,9) 124.2679 estimate D2E/DX2 ! ! D1 D(7,1,6,2) -11.8171 estimate D2E/DX2 ! ! D2 D(7,1,6,8) 168.0351 estimate D2E/DX2 ! ! D3 D(6,1,7,3) 11.8171 estimate D2E/DX2 ! ! D4 D(6,1,7,9) -168.0351 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,2,3,7) -179.2941 estimate D2E/DX2 ! ! D7 D(6,2,3,5) 179.2941 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 7.8256 estimate D2E/DX2 ! ! D10 D(3,2,6,8) -172.0267 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -172.8804 estimate D2E/DX2 ! ! D12 D(4,2,6,8) 7.2674 estimate D2E/DX2 ! ! D13 D(2,3,7,1) -7.8256 estimate D2E/DX2 ! ! D14 D(2,3,7,9) 172.0267 estimate D2E/DX2 ! ! D15 D(5,3,7,1) 172.8804 estimate D2E/DX2 ! ! D16 D(5,3,7,9) -7.2674 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 1.164840 1.564675 0.285704 2 6 0 0.448263 3.772203 -0.542878 3 6 0 -0.640826 3.007695 -0.568973 4 1 0 0.523068 4.782341 -0.887731 5 1 0 -1.604808 3.288637 -0.938715 6 6 0 1.570532 2.941608 0.089670 7 6 0 -0.261019 1.655915 0.045786 8 8 0 2.700586 3.398764 0.402010 9 8 0 -1.084241 0.741931 0.311325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.464388 0.000000 3 C 2.464388 1.330890 0.000000 4 H 3.484566 1.070000 2.146072 0.000000 5 H 3.484566 2.146072 1.070000 2.600309 0.000000 6 C 1.448778 1.532805 2.308307 2.332551 3.355710 7 C 1.448778 2.308307 1.532805 3.355710 2.332551 8 O 2.394979 2.470876 3.501539 2.884320 4.510664 9 O 2.394979 3.501539 2.470876 4.510664 2.884320 6 7 8 9 6 C 0.000000 7 C 2.238193 0.000000 8 O 1.258400 3.454783 0.000000 9 O 3.454783 1.258400 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.578670 -0.936871 0.000000 2 6 0 -0.447826 1.202450 0.665445 3 6 0 -0.447826 1.202450 -0.665445 4 1 0 -0.769141 2.001700 1.300154 5 1 0 -0.769141 2.001700 -1.300154 6 6 0 0.081530 -0.162641 1.119097 7 6 0 0.081530 -0.162641 -1.119097 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.5679397236 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.067407238 A.U. after 15 cycles Convg = 0.2667D-08 -V/T = 2.0052 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.57781 -20.51195 -20.51141 -11.39764 -11.39682 Alpha occ. eigenvalues -- -11.27339 -11.27337 -1.49834 -1.42293 -1.38627 Alpha occ. eigenvalues -- -1.16793 -0.94108 -0.84409 -0.83528 -0.72599 Alpha occ. eigenvalues -- -0.68486 -0.67850 -0.65312 -0.62503 -0.62171 Alpha occ. eigenvalues -- -0.55335 -0.50586 -0.49311 -0.47230 -0.43825 Alpha virt. eigenvalues -- 0.01806 0.15888 0.21886 0.23772 0.27624 Alpha virt. eigenvalues -- 0.29121 0.34974 0.37223 0.49581 0.50961 Alpha virt. eigenvalues -- 0.59194 0.65228 0.85469 0.86970 0.95255 Alpha virt. eigenvalues -- 0.96608 0.97453 0.97670 0.99039 1.03553 Alpha virt. eigenvalues -- 1.04438 1.17312 1.22896 1.25851 1.28121 Alpha virt. eigenvalues -- 1.40629 1.57637 1.73045 1.76547 1.78268 Alpha virt. eigenvalues -- 1.89970 1.90155 1.91212 1.92756 1.94184 Alpha virt. eigenvalues -- 1.96315 2.05433 2.16111 2.41792 3.39827 Alpha virt. eigenvalues -- 3.60412 3.79409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.402801 -0.071425 -0.071425 0.000361 0.000361 0.205176 2 C -0.071425 5.830706 0.144713 0.385952 -0.030647 0.181826 3 C -0.071425 0.144713 5.830706 -0.030647 0.385952 -0.079842 4 H 0.000361 0.385952 -0.030647 0.341317 0.000116 -0.014173 5 H 0.000361 -0.030647 0.385952 0.000116 0.341317 0.002381 6 C 0.205176 0.181826 -0.079842 -0.014173 0.002381 4.478333 7 C 0.205176 -0.079842 0.181826 0.002381 -0.014173 -0.106679 8 O -0.029174 -0.072972 0.004485 -0.002598 -0.000003 0.512791 9 O -0.029174 0.004485 -0.072972 -0.000003 -0.002598 -0.001278 7 8 9 1 O 0.205176 -0.029174 -0.029174 2 C -0.079842 -0.072972 0.004485 3 C 0.181826 0.004485 -0.072972 4 H 0.002381 -0.002598 -0.000003 5 H -0.014173 -0.000003 -0.002598 6 C -0.106679 0.512791 -0.001278 7 C 4.478333 -0.001278 0.512791 8 O -0.001278 8.128372 -0.000001 9 O 0.512791 -0.000001 8.128372 Mulliken atomic charges: 1 1 O -0.612677 2 C -0.292797 3 C -0.292797 4 H 0.317293 5 H 0.317293 6 C 0.821465 7 C 0.821465 8 O -0.539623 9 O -0.539623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.612677 2 C 0.024496 3 C 0.024496 6 C 0.821465 7 C 0.821465 8 O -0.539623 9 O -0.539623 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 642.3410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6419 Y= 4.8187 Z= 0.0000 Tot= 5.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4677 YY= -36.6163 ZZ= -51.6148 XY= -0.6378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7653 YY= 5.6166 ZZ= -9.3819 XY= -0.6378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8036 YYY= 5.4145 ZZZ= 0.0000 XYY= -6.3986 XXY= -1.5995 XXZ= 0.0000 XZZ= -1.7373 YZZ= 14.3722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1269 YYYY= -182.2294 ZZZZ= -602.9332 XXXY= 34.3573 XXXZ= 0.0000 YYYX= 22.3424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9403 XXZZ= -87.5993 YYZZ= -110.1815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.9534 N-N= 2.665679397236D+02 E-N=-1.413414145222D+03 KE= 3.731242254152D+02 Symmetry A' KE= 2.231077890759D+02 Symmetry A" KE= 1.500164363393D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.046975557 0.067414096 -0.014485935 2 6 -0.013101111 -0.036724045 0.008510585 3 6 0.038697512 -0.000362989 0.009751689 4 1 0.009571402 -0.004218302 0.005201794 5 1 0.000551434 -0.010550045 0.004985674 6 6 0.106928792 0.046324147 0.018891314 7 6 -0.080436454 -0.085200550 0.014402013 8 8 -0.098989288 -0.052481011 -0.025817837 9 8 0.083753269 0.075798700 -0.021439296 ------------------------------------------------------------------- Cartesian Forces: Max 0.106928792 RMS 0.048964131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114366835 RMS 0.030603133 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 --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.89258703D-02 EMin= 5.49489524D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.05203732 RMS(Int)= 0.00219223 Iteration 2 RMS(Cart)= 0.00244757 RMS(Int)= 0.00071906 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00071905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071905 ClnCor: largest displacement from symmetrization is 7.69D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 R2 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 R3 2.51502 -0.01016 0.00000 -0.01293 -0.01334 2.50167 R4 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R5 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R6 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R7 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R8 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 R9 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 A1 1.76535 0.03898 0.00000 0.10976 0.11063 1.87598 A2 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A3 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A4 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A5 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A6 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A7 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A8 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A9 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A10 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 A11 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A12 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A13 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 D1 -0.20625 0.00273 0.00000 0.04858 0.04889 -0.15736 D2 2.93277 0.00028 0.00000 0.02152 0.02334 2.95610 D3 0.20625 -0.00273 0.00000 -0.04858 -0.04889 0.15736 D4 -2.93277 -0.00028 0.00000 -0.02152 -0.02334 -2.95610 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12927 -0.00176 0.00000 -0.00954 -0.00900 -3.13827 D7 3.12927 0.00176 0.00000 0.00954 0.00900 3.13827 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.13658 -0.00476 0.00000 -0.04006 -0.03867 0.09791 D10 -3.00243 -0.00225 0.00000 -0.01287 -0.01145 -3.01389 D11 -3.01733 -0.00280 0.00000 -0.02975 -0.02948 -3.04681 D12 0.12684 -0.00030 0.00000 -0.00256 -0.00226 0.12458 D13 -0.13658 0.00476 0.00000 0.04006 0.03867 -0.09791 D14 3.00243 0.00225 0.00000 0.01287 0.01145 3.01389 D15 3.01733 0.00280 0.00000 0.02975 0.02948 3.04681 D16 -0.12684 0.00030 0.00000 0.00256 0.00226 -0.12458 Item Value Threshold Converged? Maximum Force 0.114367 0.000450 NO RMS Force 0.030603 0.000300 NO Maximum Displacement 0.178663 0.001800 NO RMS Displacement 0.052400 0.001200 NO Predicted change in Energy=-3.190923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.098461 1.659220 0.286173 2 6 0 0.454540 3.756719 -0.531308 3 6 0 -0.628771 2.996268 -0.557265 4 1 0 0.561873 4.760184 -0.870566 5 1 0 -1.597694 3.244233 -0.922310 6 6 0 1.572200 2.971662 0.078761 7 6 0 -0.289491 1.664812 0.034154 8 8 0 2.668078 3.345779 0.383496 9 8 0 -1.022804 0.754892 0.295062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.341456 0.000000 3 C 2.341456 1.323828 0.000000 4 H 3.352902 1.064686 2.151090 0.000000 5 H 3.352902 2.151090 1.064686 2.639037 0.000000 6 C 1.410657 1.495882 2.291158 2.262917 3.335366 7 C 1.410657 2.291158 1.495882 3.335366 2.262917 8 O 2.306003 2.430121 3.446215 2.830073 4.462315 9 O 2.306003 3.446215 2.430121 4.462315 2.830073 6 7 8 9 6 C 0.000000 7 C 2.275026 0.000000 8 O 1.197403 3.419781 0.000000 9 O 3.419781 1.197403 4.510335 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.417828 -0.910333 0.000000 2 6 0 -0.330726 1.207201 0.661914 3 6 0 -0.330726 1.207201 -0.661914 4 1 0 -0.565712 2.010878 1.319518 5 1 0 -0.565712 2.010878 -1.319518 6 6 0 0.062768 -0.155381 1.137513 7 6 0 0.062768 -0.155381 -1.137513 8 8 0 0.062768 -0.585058 2.255167 9 8 0 0.062768 -0.585058 -2.255167 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8276216 2.4241793 1.7979248 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6227914370 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.100082852 A.U. after 14 cycles Convg = 0.8016D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.014132989 0.020160978 -0.000809838 2 6 -0.011701677 -0.011396428 -0.000669706 3 6 0.014705880 0.007140873 -0.000036977 4 1 0.002446077 0.000214995 0.001825420 5 1 -0.001090616 -0.002267655 0.001740680 6 6 0.021544986 0.004846776 0.005653406 7 6 -0.012047913 -0.018734416 0.004848514 8 8 -0.017995262 -0.012711648 -0.006710229 9 8 0.018271515 0.012746526 -0.005841271 ------------------------------------------------------------------- Cartesian Forces: Max 0.021544986 RMS 0.010988649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022148834 RMS 0.006983287 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= -3.27D-02 DEPred=-3.19D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5333D-01 Trust test= 1.02D+00 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00550 0.00812 0.01425 0.01566 Eigenvalues --- 0.02146 0.16000 0.16116 0.22645 0.24357 Eigenvalues --- 0.24986 0.25259 0.28277 0.30391 0.35707 Eigenvalues --- 0.37230 0.37291 0.37502 0.56363 0.79723 Eigenvalues --- 0.80209 RFO step: Lambda=-3.21611371D-03 EMin= 5.30525315D-03 Quartic linear search produced a step of 0.25071. Iteration 1 RMS(Cart)= 0.07012413 RMS(Int)= 0.00797354 Iteration 2 RMS(Cart)= 0.00813179 RMS(Int)= 0.00192453 Iteration 3 RMS(Cart)= 0.00007784 RMS(Int)= 0.00192218 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00192218 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 R2 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 R3 2.50167 -0.00811 -0.00335 -0.01264 -0.01651 2.48516 R4 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R5 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R6 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R7 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R8 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 R9 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 A1 1.87598 0.01066 0.02773 0.01059 0.04081 1.91679 A2 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A3 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A4 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A5 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A6 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A7 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A8 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A9 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A10 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 A11 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A12 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A13 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 D1 -0.15736 0.00203 0.01226 0.05139 0.06540 -0.09196 D2 2.95610 0.00236 0.00585 0.21587 0.21907 -3.10801 D3 0.15736 -0.00203 -0.01226 -0.05139 -0.06540 0.09196 D4 -2.95610 -0.00236 -0.00585 -0.21587 -0.21907 3.10801 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13827 -0.00071 -0.00226 -0.00116 -0.00384 3.14107 D7 3.13827 0.00071 0.00226 0.00116 0.00384 -3.14107 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.09791 -0.00194 -0.00970 -0.03259 -0.04213 0.05578 D10 -3.01389 -0.00201 -0.00287 -0.20617 -0.21005 3.05925 D11 -3.04681 -0.00126 -0.00739 -0.03148 -0.03852 -3.08533 D12 0.12458 -0.00133 -0.00057 -0.20506 -0.20644 -0.08186 D13 -0.09791 0.00194 0.00970 0.03259 0.04213 -0.05578 D14 3.01389 0.00201 0.00287 0.20617 0.21005 -3.05925 D15 3.04681 0.00126 0.00739 0.03148 0.03852 3.08533 D16 -0.12458 0.00133 0.00057 0.20506 0.20644 0.08186 Item Value Threshold Converged? Maximum Force 0.022149 0.000450 NO RMS Force 0.006983 0.000300 NO Maximum Displacement 0.204151 0.001800 NO RMS Displacement 0.074640 0.001200 NO Predicted change in Energy=-4.454044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.048302 1.726986 0.394205 2 6 0 0.445511 3.761534 -0.518316 3 6 0 -0.630650 3.006102 -0.544101 4 1 0 0.570310 4.756117 -0.878013 5 1 0 -1.596494 3.235086 -0.929930 6 6 0 1.556677 2.994702 0.126038 7 6 0 -0.307402 1.686176 0.081375 8 8 0 2.694289 3.277590 0.276298 9 8 0 -0.964150 0.709477 0.188641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309856 0.000000 3 C 2.309856 1.315091 0.000000 4 H 3.320037 1.064966 2.148571 0.000000 5 H 3.320037 2.148571 1.064966 2.647880 0.000000 6 C 1.391927 1.495966 2.287710 2.254688 3.333968 7 C 1.391927 2.287710 1.495966 3.333968 2.254688 8 O 2.264409 2.433643 3.435402 2.833684 4.457310 9 O 2.264409 3.435402 2.433643 4.457310 2.833684 6 7 8 9 6 C 0.000000 7 C 2.277943 0.000000 8 O 1.181848 3.403049 0.000000 9 O 3.403049 1.181848 4.470690 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.122885 -0.952690 0.000000 2 6 0 0.175340 1.241422 0.657546 3 6 0 0.175340 1.241422 -0.657546 4 1 0 0.315292 2.060253 1.323940 5 1 0 0.315292 2.060253 -1.323940 6 6 0 -0.062556 -0.154840 1.138972 7 6 0 -0.062556 -0.154840 -1.138972 8 8 0 -0.062556 -0.596123 2.235345 9 8 0 -0.062556 -0.596123 -2.235345 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9013729 2.4659232 1.8174976 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8020177423 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.101355706 A.U. after 15 cycles Convg = 0.3837D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004965805 0.006686121 0.011366838 2 6 -0.002926347 0.003225958 0.005577410 3 6 -0.002218955 0.003722526 0.005594359 4 1 0.000893819 -0.000254091 -0.000132207 5 1 -0.000060135 -0.000923738 -0.000155064 6 6 0.000060931 -0.009950913 -0.019063623 7 6 0.009946285 -0.003011695 -0.018826768 8 8 0.007389288 0.005696118 0.008005319 9 8 -0.008119081 -0.005190286 0.007633736 ------------------------------------------------------------------- Cartesian Forces: Max 0.019063623 RMS 0.007521926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009493932 RMS 0.003608929 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= -1.27D-03 DEPred=-4.45D-03 R= 2.86D-01 Trust test= 2.86D-01 RLast= 5.43D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00588 0.01442 0.01496 0.02173 Eigenvalues --- 0.02525 0.15883 0.16000 0.21373 0.22674 Eigenvalues --- 0.24711 0.25220 0.28310 0.30384 0.34259 Eigenvalues --- 0.37230 0.37290 0.37588 0.55886 0.80209 Eigenvalues --- 0.81919 RFO step: Lambda=-8.30312029D-03 EMin= 4.97220186D-03 Quartic linear search produced a step of -0.38342. Iteration 1 RMS(Cart)= 0.05028717 RMS(Int)= 0.02082343 Iteration 2 RMS(Cart)= 0.01297733 RMS(Int)= 0.00726748 Iteration 3 RMS(Cart)= 0.00030410 RMS(Int)= 0.00725719 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00725719 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00725719 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 R2 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 R3 2.48516 0.00173 0.00633 -0.02327 -0.01652 2.46864 R4 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R5 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R6 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R7 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R8 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 R9 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 A1 1.91679 0.00268 -0.01565 0.06135 0.03497 1.95176 A2 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A3 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A4 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A5 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A6 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A7 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A8 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A9 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A10 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 A11 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A12 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A13 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 D1 -0.09196 0.00648 -0.02507 0.33873 0.31100 0.21904 D2 -3.10801 -0.00227 -0.08400 0.08810 0.01608 -3.09192 D3 0.09196 -0.00648 0.02507 -0.33873 -0.31100 -0.21904 D4 3.10801 0.00227 0.08400 -0.08810 -0.01608 3.09192 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14107 0.00030 0.00147 -0.00567 0.00012 3.14119 D7 -3.14107 -0.00030 -0.00147 0.00567 -0.00012 -3.14119 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.05578 -0.00402 0.01615 -0.20744 -0.18478 -0.12900 D10 3.05925 0.00567 0.08054 0.06061 0.14736 -3.07658 D11 -3.08533 -0.00430 0.01477 -0.20221 -0.18490 3.01296 D12 -0.08186 0.00539 0.07916 0.06584 0.14724 0.06538 D13 -0.05578 0.00402 -0.01615 0.20744 0.18478 0.12900 D14 -3.05925 -0.00567 -0.08054 -0.06061 -0.14736 3.07658 D15 3.08533 0.00430 -0.01477 0.20221 0.18490 -3.01296 D16 0.08186 -0.00539 -0.07916 -0.06584 -0.14724 -0.06538 Item Value Threshold Converged? Maximum Force 0.009494 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.157325 0.001800 NO RMS Displacement 0.059535 0.001200 NO Predicted change in Energy=-6.973343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.994704 1.800539 0.476293 2 6 0 0.442200 3.759140 -0.533020 3 6 0 -0.626805 3.008731 -0.558634 4 1 0 0.571556 4.768972 -0.847412 5 1 0 -1.609985 3.237597 -0.899682 6 6 0 1.576088 2.965170 0.042785 7 6 0 -0.283552 1.659760 -0.001772 8 8 0 2.683052 3.245360 0.302115 9 8 0 -0.930865 0.708500 0.215525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.271584 0.000000 3 C 2.271584 1.306347 0.000000 4 H 3.277628 1.065521 2.148932 0.000000 5 H 3.277628 2.148932 1.065521 2.665888 0.000000 6 C 1.371970 1.499214 2.283931 2.248386 3.333695 7 C 1.371970 2.283931 1.499214 3.333695 2.248386 8 O 2.228983 2.445984 3.428124 2.846265 4.458087 9 O 2.228983 3.428124 2.445984 4.458087 2.846265 6 7 8 9 6 C 0.000000 7 C 2.272519 0.000000 8 O 1.170952 3.377457 0.000000 9 O 3.377457 1.170952 4.416284 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.125541 -0.910180 0.000000 2 6 0 0.045323 1.258751 0.653173 3 6 0 0.045323 1.258751 -0.653173 4 1 0 0.045654 2.079268 1.332944 5 1 0 0.045654 2.079268 -1.332944 6 6 0 0.045323 -0.160498 1.136259 7 6 0 0.045323 -0.160498 -1.136259 8 8 0 -0.010920 -0.628508 2.208142 9 8 0 -0.010920 -0.628508 -2.208142 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8822068 2.5145395 1.8443080 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.8232293534 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.096046983 A.U. after 14 cycles Convg = 0.6180D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.018532299 -0.026115748 -0.008340497 2 6 0.014572276 0.010315283 -0.011188897 3 6 -0.014282868 -0.009940149 -0.011880271 4 1 -0.001816348 -0.000093559 -0.000257235 5 1 0.000712470 0.001681594 -0.000196644 6 6 -0.033950836 0.007426524 0.020797763 7 6 0.003869637 0.033975345 0.021703948 8 8 0.034092496 0.010967895 -0.004650336 9 8 -0.021729128 -0.028217185 -0.005987831 ------------------------------------------------------------------- Cartesian Forces: Max 0.034092496 RMS 0.017082417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033824025 RMS 0.010417683 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 2 4 3 DE= 5.31D-03 DEPred=-6.97D-03 R=-7.61D-01 Trust test=-7.61D-01 RLast= 6.54D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.00829 0.01471 0.01631 0.02205 Eigenvalues --- 0.06787 0.15978 0.16000 0.22036 0.22604 Eigenvalues --- 0.24433 0.24889 0.28259 0.30375 0.35522 Eigenvalues --- 0.37230 0.37291 0.37514 0.56194 0.80209 Eigenvalues --- 0.81892 RFO step: Lambda=-1.52787217D-03 EMin= 6.22472830D-03 Quartic linear search produced a step of -0.66852. Iteration 1 RMS(Cart)= 0.04670255 RMS(Int)= 0.00666584 Iteration 2 RMS(Cart)= 0.00456174 RMS(Int)= 0.00234342 Iteration 3 RMS(Cart)= 0.00004224 RMS(Int)= 0.00234306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234306 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 R2 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 R3 2.46864 0.01324 0.01105 0.01109 0.02219 2.49083 R4 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R5 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R6 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R7 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R8 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 R9 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 A1 1.95176 -0.00713 -0.02338 -0.00272 -0.02658 1.92518 A2 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A3 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A4 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A5 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A6 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A7 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A8 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A9 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A10 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 A11 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A12 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A13 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 D1 0.21904 -0.01136 -0.20791 -0.00846 -0.21657 0.00247 D2 -3.09192 -0.00019 -0.01075 -0.04593 -0.05731 3.13395 D3 -0.21904 0.01136 0.20791 0.00846 0.21657 -0.00247 D4 3.09192 0.00019 0.01075 0.04593 0.05731 -3.13395 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14119 -0.00098 -0.00008 0.00145 0.00102 -3.14098 D7 -3.14119 0.00098 0.00008 -0.00145 -0.00102 3.14098 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.12900 0.00592 0.12353 0.00455 0.12750 -0.00149 D10 -3.07658 -0.00907 -0.09851 0.04346 -0.05546 -3.13204 D11 3.01296 0.00680 0.12361 0.00324 0.12658 3.13954 D12 0.06538 -0.00819 -0.09843 0.04215 -0.05639 0.00899 D13 0.12900 -0.00592 -0.12353 -0.00455 -0.12750 0.00149 D14 3.07658 0.00907 0.09851 -0.04346 0.05546 3.13204 D15 -3.01296 -0.00680 -0.12361 -0.00324 -0.12658 -3.13954 D16 -0.06538 0.00819 0.09843 -0.04215 0.05639 -0.00899 Item Value Threshold Converged? Maximum Force 0.033824 0.000450 NO RMS Force 0.010418 0.000300 NO Maximum Displacement 0.130417 0.001800 NO RMS Displacement 0.047296 0.001200 NO Predicted change in Energy=-2.600693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.044392 1.732111 0.407279 2 6 0 0.448058 3.760778 -0.525991 3 6 0 -0.630558 3.003623 -0.551834 4 1 0 0.571586 4.762428 -0.865211 5 1 0 -1.603271 3.235744 -0.917321 6 6 0 1.573158 2.983501 0.088001 7 6 0 -0.301242 1.667729 0.043090 8 8 0 2.700880 3.298181 0.303268 9 8 0 -0.986610 0.709675 0.214915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.311298 0.000000 3 C 2.311298 1.318091 0.000000 4 H 3.320481 1.064721 2.153311 0.000000 5 H 3.320481 2.153311 1.064721 2.657721 0.000000 6 C 1.395532 1.498998 2.294811 2.253073 3.341257 7 C 1.395532 2.294811 1.498998 3.341257 2.253073 8 O 2.281961 2.444765 3.452020 2.836063 4.474310 9 O 2.281961 3.452020 2.444765 4.474310 2.836063 6 7 8 9 6 C 0.000000 7 C 2.290557 0.000000 8 O 1.190428 3.426194 0.000000 9 O 3.426194 1.190428 4.506190 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.020206 -0.960326 0.000000 2 6 0 -0.021833 1.254621 0.659045 3 6 0 -0.021833 1.254621 -0.659045 4 1 0 -0.038794 2.082081 1.328861 5 1 0 -0.038794 2.082081 -1.328861 6 6 0 0.006355 -0.163046 1.145278 7 6 0 0.006355 -0.163046 -1.145278 8 8 0 0.006355 -0.598778 2.253095 9 8 0 0.006355 -0.598778 -2.253095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9018140 2.4313566 1.7979843 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6272952220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.103351350 A.U. after 14 cycles Convg = 0.6543D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000830621 0.001237845 -0.001598852 2 6 -0.001529673 -0.002304851 -0.000124425 3 6 0.002689860 0.000657133 -0.000023325 4 1 0.000011889 0.000135807 -0.000001637 5 1 -0.000131658 0.000035041 -0.000005076 6 6 0.003604493 0.000351315 0.002643731 7 6 -0.001638066 -0.003328802 0.002518118 8 8 -0.008603621 -0.003667402 -0.001884340 9 8 0.006427396 0.006883915 -0.001524194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008603621 RMS 0.002996338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009460615 RMS 0.002589510 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 2 4 3 5 DE= -2.00D-03 DEPred=-2.60D-03 R= 7.67D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 4.2426D-01 7.8941D-01 Trust test= 7.67D-01 RLast= 2.63D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00969 0.01430 0.01621 0.02176 Eigenvalues --- 0.06774 0.15763 0.16000 0.22686 0.23288 Eigenvalues --- 0.24998 0.25809 0.28329 0.30544 0.37230 Eigenvalues --- 0.37272 0.37432 0.37627 0.57757 0.80209 Eigenvalues --- 0.99562 RFO step: Lambda=-2.22571746D-04 EMin= 5.39614790D-03 Quartic linear search produced a step of -0.14489. Iteration 1 RMS(Cart)= 0.00602701 RMS(Int)= 0.00018421 Iteration 2 RMS(Cart)= 0.00001620 RMS(Int)= 0.00018344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018344 ClnCor: largest displacement from symmetrization is 2.55D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 R2 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 R3 2.49083 -0.00373 -0.00082 -0.00414 -0.00496 2.48587 R4 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R5 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R6 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R7 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R8 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 R9 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 A1 1.92518 -0.00136 -0.00122 -0.00193 -0.00321 1.92197 A2 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A3 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A4 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A5 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A6 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A7 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A8 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A9 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A10 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 A11 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A12 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A13 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 D1 0.00247 -0.00041 -0.01368 0.00923 -0.00448 -0.00201 D2 3.13395 0.00026 0.00597 -0.00246 0.00354 3.13749 D3 -0.00247 0.00041 0.01368 -0.00923 0.00448 0.00201 D4 -3.13395 -0.00026 -0.00597 0.00246 -0.00354 -3.13749 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14098 -0.00005 -0.00016 -0.00070 -0.00087 3.14134 D7 3.14098 0.00005 0.00016 0.00070 0.00087 -3.14134 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00149 0.00025 0.00830 -0.00558 0.00271 0.00122 D10 -3.13204 -0.00046 -0.01332 0.00725 -0.00605 -3.13808 D11 3.13954 0.00029 0.00845 -0.00493 0.00350 -3.14014 D12 0.00899 -0.00042 -0.01316 0.00790 -0.00525 0.00374 D13 0.00149 -0.00025 -0.00830 0.00558 -0.00271 -0.00122 D14 3.13204 0.00046 0.01332 -0.00725 0.00605 3.13808 D15 -3.13954 -0.00029 -0.00845 0.00493 -0.00350 3.14014 D16 -0.00899 0.00042 0.01316 -0.00790 0.00525 -0.00374 Item Value Threshold Converged? Maximum Force 0.009461 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.022111 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-1.695195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.043563 1.733317 0.406540 2 6 0 0.446165 3.761186 -0.525817 3 6 0 -0.630304 3.005537 -0.551610 4 1 0 0.571631 4.762386 -0.866260 5 1 0 -1.603213 3.235712 -0.918370 6 6 0 1.567747 2.981682 0.089980 7 6 0 -0.297760 1.672153 0.045282 8 8 0 2.693475 3.288445 0.302173 9 8 0 -0.974909 0.713351 0.214278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310504 0.000000 3 C 2.310504 1.315468 0.000000 4 H 3.319337 1.064916 2.151783 0.000000 5 H 3.319337 2.151783 1.064916 2.657705 0.000000 6 C 1.390466 1.498259 2.289899 2.253342 3.337108 7 C 1.390466 2.289899 1.498259 3.337108 2.253342 8 O 2.269697 2.441200 3.443326 2.835483 4.466994 9 O 2.269697 3.443326 2.441200 4.466994 2.835483 6 7 8 9 6 C 0.000000 7 C 2.279689 0.000000 8 O 1.185914 3.409674 0.000000 9 O 3.409674 1.185914 4.482842 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009275 -0.958602 0.000000 2 6 0 -0.008305 1.256235 0.657734 3 6 0 -0.008305 1.256235 -0.657734 4 1 0 -0.014052 2.083043 1.328853 5 1 0 -0.014052 2.083043 -1.328853 6 6 0 0.001913 -0.162302 1.139844 7 6 0 0.001913 -0.162302 -1.139844 8 8 0 0.001913 -0.601529 2.241421 9 8 0 0.001913 -0.601529 -2.241421 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8893448 2.4552014 1.8101215 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3930639687 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.103508129 A.U. after 12 cycles Convg = 0.4902D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000653671 0.000950914 -0.000577686 2 6 0.000494466 0.000002964 0.000006570 3 6 -0.000170761 -0.000464006 -0.000009369 4 1 0.000094554 -0.000039556 0.000086246 5 1 0.000002340 -0.000104288 0.000084037 6 6 0.000387482 -0.000149041 0.000453218 7 6 -0.000005891 -0.000425177 0.000443793 8 8 0.000373394 0.000428335 -0.000232678 9 8 -0.000521913 -0.000200144 -0.000254130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950914 RMS 0.000370176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000871699 RMS 0.000324541 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 2 4 3 5 6 DE= -1.57D-04 DEPred=-1.70D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 7.1352D-01 8.2152D-02 Trust test= 9.25D-01 RLast= 2.74D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00996 0.01425 0.01626 0.02176 Eigenvalues --- 0.06868 0.15563 0.16000 0.22625 0.22688 Eigenvalues --- 0.25000 0.26901 0.28321 0.30842 0.37115 Eigenvalues --- 0.37230 0.37619 0.37698 0.59136 0.80209 Eigenvalues --- 1.01014 RFO step: Lambda=-1.04143049D-05 EMin= 5.37597398D-03 Quartic linear search produced a step of -0.07636. Iteration 1 RMS(Cart)= 0.00187441 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 R2 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 R3 2.48587 0.00066 0.00038 0.00033 0.00071 2.48659 R4 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R5 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R6 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R7 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R8 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 R9 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 A1 1.92197 0.00087 0.00024 0.00243 0.00268 1.92465 A2 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A3 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A4 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A5 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A6 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A7 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A8 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A9 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A10 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 A11 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A12 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A13 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 D1 -0.00201 -0.00003 0.00034 0.00176 0.00210 0.00009 D2 3.13749 0.00008 -0.00027 0.00477 0.00451 -3.14118 D3 0.00201 0.00003 -0.00034 -0.00176 -0.00210 -0.00009 D4 -3.13749 -0.00008 0.00027 -0.00477 -0.00451 3.14118 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14134 -0.00001 0.00007 0.00030 0.00037 -3.14148 D7 -3.14134 0.00001 -0.00007 -0.00030 -0.00037 3.14148 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00122 0.00002 -0.00021 -0.00107 -0.00127 -0.00005 D10 -3.13808 -0.00011 0.00046 -0.00438 -0.00392 3.14118 D11 -3.14014 0.00002 -0.00027 -0.00134 -0.00161 3.14144 D12 0.00374 -0.00010 0.00040 -0.00465 -0.00425 -0.00051 D13 -0.00122 -0.00002 0.00021 0.00107 0.00127 0.00005 D14 3.13808 0.00011 -0.00046 0.00438 0.00392 -3.14118 D15 3.14014 -0.00002 0.00027 0.00134 0.00161 -3.14144 D16 -0.00374 0.00010 -0.00040 0.00465 0.00425 0.00051 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.005162 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-6.268270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.041996 1.735480 0.408567 2 6 0 0.446699 3.760737 -0.525370 3 6 0 -0.630078 3.004872 -0.551169 4 1 0 0.572519 4.761840 -0.865821 5 1 0 -1.603015 3.234681 -0.917948 6 6 0 1.568313 2.982433 0.090812 7 6 0 -0.298685 1.671858 0.046078 8 8 0 2.694727 3.289331 0.299500 9 8 0 -0.976081 0.712536 0.211547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308308 0.000000 3 C 2.308308 1.315845 0.000000 4 H 3.317127 1.064868 2.152250 0.000000 5 H 3.317127 2.152250 1.064868 2.658549 0.000000 6 C 1.390277 1.497817 2.290320 2.252341 3.337446 7 C 1.390277 2.290320 1.497817 3.337446 2.252341 8 O 2.271094 2.440546 3.443673 2.833729 4.467186 9 O 2.271094 3.443673 2.440546 4.467186 2.833729 6 7 8 9 6 C 0.000000 7 C 2.281510 0.000000 8 O 1.185979 3.411884 0.000000 9 O 3.411884 1.185979 4.485805 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000977 -0.957462 0.000000 2 6 0 0.000951 1.255098 0.657922 3 6 0 0.000951 1.255098 -0.657922 4 1 0 0.001551 2.081676 1.329274 5 1 0 0.001551 2.081676 -1.329274 6 6 0 -0.000239 -0.162762 1.140755 7 6 0 -0.000239 -0.162762 -1.140755 8 8 0 -0.000239 -0.600731 2.242902 9 8 0 -0.000239 -0.600731 -2.242902 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9030310 2.4519822 1.8093090 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3854022879 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428269. SCF Done: E(RHF) = -375.103513227 A.U. after 11 cycles Convg = 0.2880D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000161515 -0.000235335 0.000153701 2 6 -0.000049915 0.000146905 -0.000042368 3 6 -0.000119816 0.000097837 -0.000044043 4 1 -0.000009875 -0.000004352 -0.000010065 5 1 0.000007765 0.000008031 -0.000009642 6 6 -0.000279043 -0.000113615 -0.000091508 7 6 0.000204425 0.000225765 -0.000079924 8 8 0.000160247 0.000020056 0.000064746 9 8 -0.000075302 -0.000145292 0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279043 RMS 0.000124142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202030 RMS 0.000078197 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -5.10D-06 DEPred=-6.27D-06 R= 8.13D-01 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 7.1352D-01 3.7659D-02 Trust test= 8.13D-01 RLast= 1.26D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00538 0.00987 0.01427 0.01618 0.02177 Eigenvalues --- 0.06887 0.15490 0.16000 0.22688 0.22919 Eigenvalues --- 0.25000 0.27598 0.28323 0.34182 0.37170 Eigenvalues --- 0.37230 0.37623 0.38934 0.59880 0.80209 Eigenvalues --- 1.00634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.56914333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84207 0.15793 Iteration 1 RMS(Cart)= 0.00020304 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.76D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 R2 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 R3 2.48659 -0.00003 -0.00011 0.00014 0.00003 2.48661 R4 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R5 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R6 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R7 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R8 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 R9 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 A1 1.92465 -0.00020 -0.00042 -0.00021 -0.00063 1.92402 A2 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A3 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A4 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A5 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A6 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A7 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A8 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A9 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A10 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 A11 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A12 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A13 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 D1 0.00009 0.00001 -0.00033 0.00055 0.00022 0.00030 D2 -3.14118 -0.00001 -0.00071 0.00066 -0.00005 -3.14123 D3 -0.00009 -0.00001 0.00033 -0.00055 -0.00022 -0.00030 D4 3.14118 0.00001 0.00071 -0.00066 0.00005 3.14123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14148 0.00000 -0.00006 -0.00008 -0.00014 3.14157 D7 3.14148 0.00000 0.00006 0.00008 0.00014 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00005 -0.00001 0.00020 -0.00033 -0.00013 -0.00018 D10 3.14118 0.00002 0.00062 -0.00046 0.00016 3.14134 D11 3.14144 0.00000 0.00025 -0.00026 -0.00001 3.14143 D12 -0.00051 0.00002 0.00067 -0.00039 0.00028 -0.00023 D13 0.00005 0.00001 -0.00020 0.00033 0.00013 0.00018 D14 -3.14118 -0.00002 -0.00062 0.00046 -0.00016 -3.14134 D15 -3.14144 0.00000 -0.00025 0.00026 0.00001 -3.14143 D16 0.00051 -0.00002 -0.00067 0.00039 -0.00028 0.00023 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.883878D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3903 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0649 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4978 -DE/DX = 0.0001 ! ! R6 R(3,5) 1.0649 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4978 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.186 -DE/DX = 0.0002 ! ! R9 R(7,9) 1.186 -DE/DX = 0.0002 ! ! A1 A(6,1,7) 110.2745 -DE/DX = -0.0002 ! ! A2 A(3,2,4) 129.0837 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.8056 -DE/DX = -0.0001 ! ! A4 A(4,2,6) 122.1107 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.0837 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.8056 -DE/DX = -0.0001 ! ! A7 A(5,3,7) 122.1107 -DE/DX = 0.0 ! ! A8 A(1,6,2) 106.0572 -DE/DX = 0.0002 ! ! A9 A(1,6,8) 123.4655 -DE/DX = -0.0001 ! ! A10 A(2,6,8) 130.4773 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.0572 -DE/DX = 0.0002 ! ! A12 A(1,7,9) 123.4655 -DE/DX = -0.0001 ! ! A13 A(3,7,9) 130.4773 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.005 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) -179.9765 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) -0.005 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 179.9765 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 180.0065 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -180.0065 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) -0.003 -DE/DX = 0.0 ! ! D10 D(3,2,6,8) 179.9766 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 179.991 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -0.0293 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) 0.003 -DE/DX = 0.0 ! ! D14 D(2,3,7,9) -179.9766 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) -179.991 -DE/DX = 0.0 ! ! D16 D(5,3,7,9) 0.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.041996 1.735480 0.408567 2 6 0 0.446699 3.760737 -0.525370 3 6 0 -0.630078 3.004872 -0.551169 4 1 0 0.572519 4.761840 -0.865821 5 1 0 -1.603015 3.234681 -0.917948 6 6 0 1.568313 2.982433 0.090812 7 6 0 -0.298685 1.671858 0.046078 8 8 0 2.694727 3.289331 0.299500 9 8 0 -0.976081 0.712536 0.211547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308308 0.000000 3 C 2.308308 1.315845 0.000000 4 H 3.317127 1.064868 2.152250 0.000000 5 H 3.317127 2.152250 1.064868 2.658549 0.000000 6 C 1.390277 1.497817 2.290320 2.252341 3.337446 7 C 1.390277 2.290320 1.497817 3.337446 2.252341 8 O 2.271094 2.440546 3.443673 2.833729 4.467186 9 O 2.271094 3.443673 2.440546 4.467186 2.833729 6 7 8 9 6 C 0.000000 7 C 2.281510 0.000000 8 O 1.185979 3.411884 0.000000 9 O 3.411884 1.185979 4.485805 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000977 -0.957462 0.000000 2 6 0 0.000951 1.255098 0.657922 3 6 0 0.000951 1.255098 -0.657922 4 1 0 0.001551 2.081676 1.329274 5 1 0 0.001551 2.081676 -1.329274 6 6 0 -0.000239 -0.162762 1.140755 7 6 0 -0.000239 -0.162762 -1.140755 8 8 0 -0.000239 -0.600731 2.242902 9 8 0 -0.000239 -0.600731 -2.242902 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9030310 2.4519822 1.8093090 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54913 -20.50774 -20.50731 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25969 -11.25960 -1.53420 -1.47281 -1.42146 Alpha occ. eigenvalues -- -1.16629 -0.96188 -0.86327 -0.83339 -0.73611 Alpha occ. eigenvalues -- -0.70386 -0.68712 -0.67423 -0.64497 -0.60622 Alpha occ. eigenvalues -- -0.58460 -0.50049 -0.49932 -0.46725 -0.44751 Alpha virt. eigenvalues -- 0.02546 0.21111 0.24743 0.25839 0.29871 Alpha virt. eigenvalues -- 0.33604 0.37930 0.41160 0.53636 0.53663 Alpha virt. eigenvalues -- 0.64367 0.68253 0.86478 0.86629 0.96326 Alpha virt. eigenvalues -- 0.96851 0.97568 0.97632 1.05172 1.06320 Alpha virt. eigenvalues -- 1.08578 1.17241 1.24280 1.27272 1.30142 Alpha virt. eigenvalues -- 1.42458 1.55316 1.74140 1.76852 1.77955 Alpha virt. eigenvalues -- 1.87354 1.87506 1.89770 1.94649 1.96165 Alpha virt. eigenvalues -- 1.99195 2.10301 2.22957 2.49920 3.49007 Alpha virt. eigenvalues -- 3.75763 3.89738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.607020 -0.102637 -0.102637 0.001074 0.001074 0.194494 2 C -0.102637 5.848503 0.187916 0.379741 -0.021812 0.167014 3 C -0.102637 0.187916 5.848503 -0.021812 0.379741 -0.077345 4 H 0.001074 0.379741 -0.021812 0.347159 0.000140 -0.018600 5 H 0.001074 -0.021812 0.379741 0.000140 0.347159 0.002221 6 C 0.194494 0.167014 -0.077345 -0.018600 0.002221 4.358917 7 C 0.194494 -0.077345 0.167014 0.002221 -0.018600 -0.085534 8 O -0.043261 -0.079326 0.004511 -0.001702 -0.000002 0.568317 9 O -0.043261 0.004511 -0.079326 -0.000002 -0.001702 -0.001362 7 8 9 1 O 0.194494 -0.043261 -0.043261 2 C -0.077345 -0.079326 0.004511 3 C 0.167014 0.004511 -0.079326 4 H 0.002221 -0.001702 -0.000002 5 H -0.018600 -0.000002 -0.001702 6 C -0.085534 0.568317 -0.001362 7 C 4.358917 -0.001362 0.568317 8 O -0.001362 8.096743 -0.000001 9 O 0.568317 -0.000001 8.096743 Mulliken atomic charges: 1 1 O -0.706361 2 C -0.306565 3 C -0.306565 4 H 0.311782 5 H 0.311782 6 C 0.891878 7 C 0.891878 8 O -0.543915 9 O -0.543915 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.706361 2 C 0.005217 3 C 0.005217 6 C 0.891878 7 C 0.891878 8 O -0.543915 9 O -0.543915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 4.9398 Z= 0.0000 Tot= 4.9398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8483 YY= -37.3018 ZZ= -49.5275 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7109 YY= 4.2574 ZZ= -7.9683 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0115 YYY= 6.0538 ZZZ= 0.0000 XYY= 0.0131 XXY= -5.4190 XXZ= 0.0000 XZZ= 0.0045 YZZ= 14.5039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9584 YYYY= -195.9805 ZZZZ= -569.2960 XXXY= -0.0773 XXXZ= 0.0000 YYYX= -0.0487 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4534 XXZZ= -80.2457 YYZZ= -108.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0185 N-N= 2.753854022879D+02 E-N=-1.431805093553D+03 KE= 3.741289667050D+02 Symmetry A' KE= 2.236598601108D+02 Symmetry A" KE= 1.504691065942D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C4H2O3|SP3609|13-Dec-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|O,1.0419960039,1.73 54798889,0.4085674934|C,0.4466990642,3.7607373802,-0.5253697215|C,-0.6 300783302,3.0048724348,-0.5511694808|H,0.5725189991,4.7618401499,-0.86 58214589|H,-1.6030153814,3.2346812549,-0.917947612|C,1.5683128522,2.98 24332641,0.0908119682|C,-0.2986846514,1.6718578625,0.0460784082|O,2.69 47267226,3.289331179,0.2995001268|O,-0.9760813875,0.7125356536,0.21154 69751||Version=IA32W-G09RevB.01|State=1-A'|HF=-375.1035132|RMSD=2.880e -009|RMSF=1.241e-004|Dipole=-0.9959641,1.4471815,-0.8310972|Quadrupole =-2.9489759,0.118985,2.8299908,-4.2366962,-0.0502584,-0.2272089|PG=CS [SG(O1),X(C4H2O2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:18:38 2011.