Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65192/Gau-16764.inp -scrdir=/home/scan-user-1/run/65192/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16765. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2859011.cx1b/rwf -------------------------------- # 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.60468 -2.14313 0.00217 C 0.92769 -2.12765 -0.0308 C 1.30877 -0.85248 -0.0328 C 0.03618 0.00135 -0.00121 O -1.15183 -0.81188 -0.16318 H 1.57127 -2.98243 -0.03822 H 2.31582 -0.491 -0.04215 O -1.29963 -3.18083 0.15639 O 0.02468 1.25065 0.14941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,5) 1.4488 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.3309 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5328 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4488 estimate D2E/DX2 ! ! R9 R(4,9) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4582 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.2679 estimate D2E/DX2 ! ! A3 A(5,1,8) 124.2738 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2152 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3972 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.3835 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2152 estimate D2E/DX2 ! ! A8 A(2,3,7) 126.3835 estimate D2E/DX2 ! ! A9 A(4,3,7) 126.3972 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.4582 estimate D2E/DX2 ! ! A11 A(3,4,9) 124.2679 estimate D2E/DX2 ! ! A12 A(5,4,9) 124.2738 estimate D2E/DX2 ! ! A13 A(1,5,4) 101.1473 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 7.8256 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -172.8804 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -172.0267 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 7.2674 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -11.8171 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 168.0351 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.2941 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.2941 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -7.8256 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 172.0267 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 172.8804 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -7.2674 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 11.8171 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -168.0351 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 6 0 -0.604678 -2.143133 0.002171 2 6 0 0.927694 -2.127647 -0.030796 3 6 0 1.308768 -0.852482 -0.032805 4 6 0 0.036185 0.001347 -0.001208 5 8 0 -1.151833 -0.811879 -0.163184 6 1 0 1.571268 -2.982432 -0.038219 7 1 0 2.315815 -0.490999 -0.042145 8 8 0 -1.299632 -3.180834 0.156395 9 8 0 0.024685 1.250648 0.149412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532805 0.000000 3 C 2.308307 1.330890 0.000000 4 C 2.238193 2.308307 1.532805 0.000000 5 O 1.448778 2.464388 2.464388 1.448778 0.000000 6 H 2.332551 1.070000 2.146072 3.355710 3.484566 7 H 3.355710 2.146072 1.070000 2.332551 3.484566 8 O 1.258400 2.470876 3.501539 3.454783 2.394979 9 O 3.454783 3.501539 2.470876 1.258400 2.394979 6 7 8 9 6 H 0.000000 7 H 2.600309 0.000000 8 O 2.884320 4.510664 0.000000 9 O 4.510664 2.884320 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 6 0 0.081530 -0.162641 1.119097 2 6 0 -0.447826 1.202450 0.665445 3 6 0 -0.447826 1.202450 -0.665445 4 6 0 0.081530 -0.162641 -1.119097 5 8 0 0.578670 -0.936871 0.000000 6 1 0 -0.769141 2.001700 1.300154 7 1 0 -0.769141 2.001700 -1.300154 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 131072 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 266.5679394983 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 C 4.478333 0.181826 -0.079842 -0.106679 0.205176 -0.014173 2 C 0.181826 5.830706 0.144713 -0.079842 -0.071425 0.385952 3 C -0.079842 0.144713 5.830706 0.181826 -0.071425 -0.030647 4 C -0.106679 -0.079842 0.181826 4.478333 0.205176 0.002381 5 O 0.205176 -0.071425 -0.071425 0.205176 8.402801 0.000361 6 H -0.014173 0.385952 -0.030647 0.002381 0.000361 0.341317 7 H 0.002381 -0.030647 0.385952 -0.014173 0.000361 0.000116 8 O 0.512791 -0.072972 0.004485 -0.001278 -0.029174 -0.002598 9 O -0.001278 0.004485 -0.072972 0.512791 -0.029174 -0.000003 7 8 9 1 C 0.002381 0.512791 -0.001278 2 C -0.030647 -0.072972 0.004485 3 C 0.385952 0.004485 -0.072972 4 C -0.014173 -0.001278 0.512791 5 O 0.000361 -0.029174 -0.029174 6 H 0.000116 -0.002598 -0.000003 7 H 0.341317 -0.000003 -0.002598 8 O -0.000003 8.128372 -0.000001 9 O -0.002598 -0.000001 8.128372 Mulliken atomic charges: 1 1 C 0.821465 2 C -0.292797 3 C -0.292797 4 C 0.821465 5 O -0.612677 6 H 0.317293 7 H 0.317293 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 C 0.821465 2 C 0.024496 3 C 0.024496 4 C 0.821465 5 O -0.612677 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= 2.665679394983D+02 E-N=-1.413414144779D+03 KE= 3.731242254192D+02 Symmetry A' KE= 2.231077890710D+02 Symmetry A" KE= 1.500164363482D+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 6 -0.059848463 -0.101590498 0.005839997 2 6 -0.014218800 0.037280441 -0.000848455 3 6 -0.032343226 -0.023368233 -0.000752885 4 6 0.005710938 0.117786974 0.005494301 5 8 0.077590692 -0.023155727 0.020117226 6 1 -0.011397687 -0.002344401 0.001030001 7 1 -0.008241584 0.008216678 0.001013359 8 8 0.053345024 0.100569874 -0.016115355 9 8 -0.010596893 -0.113395108 -0.015778187 ------------------------------------------------------------------- Cartesian Forces: Max 0.117786974 RMS 0.048964130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114366832 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=-5.89258695D-02 EMin= 5.49489453D-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)= 0.00071905 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 1.10D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R2 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 R3 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 R4 2.51502 -0.01016 0.00000 -0.01293 -0.01334 2.50167 R5 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R6 2.89658 -0.02827 0.00000 -0.06964 -0.06977 2.82681 R7 2.02201 -0.00499 0.00000 -0.01004 -0.01004 2.01197 R8 2.73779 -0.03660 0.00000 -0.07237 -0.07204 2.66576 R9 2.37803 -0.11437 0.00000 -0.11527 -0.11527 2.26276 A1 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A2 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 A3 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A4 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A5 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A6 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A7 1.87126 0.00689 0.00000 0.02407 0.02309 1.89435 A8 2.20581 0.00723 0.00000 0.03028 0.03074 2.23655 A9 2.20605 -0.01410 0.00000 -0.05423 -0.05377 2.15228 A10 1.94531 -0.02589 0.00000 -0.07237 -0.07263 1.87268 A11 2.16888 0.02690 0.00000 0.07536 0.07529 2.24417 A12 2.16899 -0.00102 0.00000 -0.00306 -0.00305 2.16593 A13 1.76535 0.03898 0.00000 0.10976 0.11063 1.87598 D1 0.13658 -0.00476 0.00000 -0.04006 -0.03867 0.09791 D2 -3.01733 -0.00280 0.00000 -0.02975 -0.02948 -3.04681 D3 -3.00243 -0.00225 0.00000 -0.01287 -0.01145 -3.01389 D4 0.12684 -0.00030 0.00000 -0.00256 -0.00226 0.12458 D5 -0.20625 0.00273 0.00000 0.04858 0.04889 -0.15736 D6 2.93277 0.00028 0.00000 0.02152 0.02334 2.95610 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12927 0.00176 0.00000 0.00954 0.00900 3.13827 D9 -3.12927 -0.00176 0.00000 -0.00954 -0.00900 -3.13827 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.13658 0.00476 0.00000 0.04006 0.03867 -0.09791 D12 3.00243 0.00225 0.00000 0.01287 0.01145 3.01389 D13 3.01733 0.00280 0.00000 0.02975 0.02948 3.04681 D14 -0.12684 0.00030 0.00000 0.00256 0.00226 -0.12458 D15 0.20625 -0.00273 0.00000 -0.04858 -0.04889 0.15736 D16 -2.93277 -0.00028 0.00000 -0.02152 -0.02334 -2.95610 Item Value Threshold Converged? Maximum Force 0.114367 0.000450 NO RMS Force 0.030603 0.000300 NO Maximum Displacement 0.190841 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 6 0 -0.584867 -2.168275 0.001495 2 6 0 0.909925 -2.118645 -0.026771 3 6 0 1.288977 -0.850246 -0.028770 4 6 0 0.066542 0.011495 -0.001940 5 8 0 -1.050844 -0.841984 -0.115856 6 1 0 1.523790 -2.988456 -0.039262 7 1 0 2.279426 -0.459916 -0.043246 8 8 0 -1.298061 -3.121435 0.130391 9 8 0 -0.006616 1.200051 0.123581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495882 0.000000 3 C 2.291158 1.323828 0.000000 4 C 2.275026 2.291158 1.495882 0.000000 5 O 1.410657 2.341456 2.341456 1.410657 0.000000 6 H 2.262917 1.064686 2.151090 3.335366 3.352902 7 H 3.335366 2.151090 1.064686 2.262917 3.352902 8 O 1.197403 2.430121 3.446215 3.419781 2.306003 9 O 3.419781 3.446215 2.430121 1.197403 2.306003 6 7 8 9 6 H 0.000000 7 H 2.639037 0.000000 8 O 2.830073 4.462315 0.000000 9 O 4.462315 2.830073 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 6 0 0.062768 -0.155381 1.137513 2 6 0 -0.330726 1.207201 0.661914 3 6 0 -0.330726 1.207201 -0.661914 4 6 0 0.062768 -0.155381 -1.137513 5 8 0 0.417828 -0.910333 0.000000 6 1 0 -0.565712 2.010878 1.319518 7 1 0 -0.565712 2.010878 -1.319518 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 131072 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 273.6227913239 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 6 -0.015284766 -0.016852606 0.001415688 2 6 0.002476306 0.016098166 -0.001404743 3 6 -0.006763741 -0.014821247 -0.001356020 4 6 -0.003530557 0.022479796 0.001353708 5 8 0.021877858 -0.006523458 0.009255601 6 1 -0.002388465 -0.001539828 0.001133948 7 1 -0.001150970 0.002601127 0.001127422 8 8 0.008727070 0.020510588 -0.005796259 9 8 -0.003962734 -0.021952538 -0.005729345 ------------------------------------------------------------------- Cartesian Forces: Max 0.022479796 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=-3.21611395D-03 EMin= 5.30525243D-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 1.29D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R2 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 R3 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 R4 2.50167 -0.00811 -0.00335 -0.01264 -0.01651 2.48516 R5 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R6 2.82681 -0.00200 -0.01749 0.01782 0.00016 2.82697 R7 2.01197 -0.00013 -0.00252 0.00305 0.00053 2.01249 R8 2.66576 -0.01311 -0.01806 -0.01776 -0.03540 2.63036 R9 2.26276 -0.02215 -0.02890 -0.00050 -0.02939 2.23337 A1 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A2 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 A3 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A4 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A5 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A6 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A7 1.89435 0.00094 0.00579 -0.00198 0.00409 1.89844 A8 2.23655 0.00241 0.00771 0.00278 0.01033 2.24688 A9 2.15228 -0.00334 -0.01348 -0.00079 -0.01442 2.13786 A10 1.87268 -0.00604 -0.01821 0.00156 -0.01959 1.85309 A11 2.24417 0.00920 0.01888 0.01645 0.03032 2.27449 A12 2.16593 -0.00315 -0.00077 -0.01334 -0.01867 2.14726 A13 1.87598 0.01066 0.02773 0.01059 0.04081 1.91679 D1 0.09791 -0.00194 -0.00970 -0.03259 -0.04213 0.05578 D2 -3.04681 -0.00126 -0.00739 -0.03148 -0.03852 -3.08533 D3 -3.01389 -0.00201 -0.00287 -0.20617 -0.21005 3.05925 D4 0.12458 -0.00133 -0.00057 -0.20506 -0.20644 -0.08186 D5 -0.15736 0.00203 0.01226 0.05139 0.06540 -0.09196 D6 2.95610 0.00236 0.00585 0.21587 0.21907 -3.10801 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13827 0.00071 0.00226 0.00116 0.00384 -3.14107 D9 -3.13827 -0.00071 -0.00226 -0.00116 -0.00384 3.14107 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.09791 0.00194 0.00970 0.03259 0.04213 -0.05578 D12 3.01389 0.00201 0.00287 0.20617 0.21005 -3.05925 D13 3.04681 0.00126 0.00739 0.03148 0.03852 3.08533 D14 -0.12458 0.00133 0.00057 0.20506 0.20644 0.08186 D15 0.15736 -0.00203 -0.01226 -0.05139 -0.06540 0.09196 D16 -2.95610 -0.00236 -0.00585 -0.21587 -0.21907 3.10801 Item Value Threshold Converged? Maximum Force 0.022149 0.000450 NO RMS Force 0.006983 0.000300 NO Maximum Displacement 0.251267 0.001800 NO RMS Displacement 0.074640 0.001200 NO Predicted change in Energy=-4.454045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579322 -2.171369 0.055962 2 6 0 0.914087 -2.115305 -0.011118 3 6 0 1.290637 -0.855277 -0.013104 4 6 0 0.072922 0.011196 0.052522 5 8 0 -1.019017 -0.851286 0.017108 6 1 0 1.518292 -2.991444 -0.049461 7 1 0 2.276460 -0.454431 -0.053458 8 8 0 -1.312940 -3.096499 0.003959 9 8 0 -0.032846 1.187002 -0.002791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495966 0.000000 3 C 2.287710 1.315091 0.000000 4 C 2.277943 2.287710 1.495966 0.000000 5 O 1.391927 2.309856 2.309856 1.391927 0.000000 6 H 2.254688 1.064966 2.148571 3.333968 3.320037 7 H 3.333968 2.148571 1.064966 2.254688 3.320037 8 O 1.181848 2.433643 3.435402 3.403049 2.264409 9 O 3.403049 3.435402 2.433643 1.181848 2.264409 6 7 8 9 6 H 0.000000 7 H 2.647880 0.000000 8 O 2.833684 4.457310 0.000000 9 O 4.457310 2.833684 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 6 0 -0.062556 -0.154840 1.138972 2 6 0 0.175340 1.241422 0.657546 3 6 0 0.175340 1.241422 -0.657546 4 6 0 -0.062556 -0.154840 -1.138972 5 8 0 -0.122885 -0.952690 0.000000 6 1 0 0.315292 2.060253 1.323940 7 1 0 0.315292 2.060253 -1.323940 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 131072 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 275.8020177031 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 6 0.001929200 0.005694942 -0.020646839 2 6 0.001737607 -0.000057350 0.006859685 3 6 0.001490089 -0.000885603 0.006860990 4 6 -0.001529701 -0.005879371 -0.020628600 5 8 0.002873494 -0.000837024 0.013769926 6 1 -0.000742958 -0.000386987 -0.000423331 7 1 -0.000409168 0.000729955 -0.000425091 8 8 -0.005387483 -0.008268304 0.007330937 9 8 0.000038921 0.009889743 0.007302323 ------------------------------------------------------------------- Cartesian Forces: Max 0.020646839 RMS 0.007521926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009493931 RMS 0.003608928 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=-8.30312059D-03 EMin= 4.97220116D-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 3.64D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R2 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 R3 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 R4 2.48516 0.00173 0.00633 -0.02327 -0.01652 2.46864 R5 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R6 2.82697 0.00124 -0.00006 0.00606 0.00614 2.83310 R7 2.01249 -0.00009 -0.00020 0.00125 0.00105 2.01354 R8 2.63036 0.00048 0.01357 -0.05094 -0.03771 2.59265 R9 2.23337 0.00949 0.01127 -0.03186 -0.02059 2.21278 A1 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A2 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 A3 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A4 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A5 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A6 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A7 1.89844 0.00043 -0.00157 0.00537 0.00043 1.89888 A8 2.24688 0.00061 -0.00396 0.01805 0.01578 2.26266 A9 2.13786 -0.00104 0.00553 -0.02342 -0.01621 2.12165 A10 1.85309 -0.00142 0.00751 -0.01780 -0.02918 1.82391 A11 2.27449 0.00088 -0.01163 0.06038 0.03501 2.30950 A12 2.14726 0.00170 0.00716 -0.00972 -0.01344 2.13382 A13 1.91679 0.00268 -0.01565 0.06135 0.03497 1.95176 D1 0.05578 -0.00402 0.01615 -0.20744 -0.18478 -0.12900 D2 -3.08533 -0.00430 0.01477 -0.20221 -0.18490 3.01296 D3 3.05925 0.00567 0.08054 0.06061 0.14736 -3.07658 D4 -0.08186 0.00539 0.07916 0.06584 0.14724 0.06538 D5 -0.09196 0.00648 -0.02507 0.33873 0.31100 0.21904 D6 -3.10801 -0.00227 -0.08400 0.08810 0.01608 -3.09192 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14107 -0.00030 -0.00147 0.00567 -0.00012 -3.14119 D9 3.14107 0.00030 0.00147 -0.00567 0.00012 3.14119 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.05578 0.00402 -0.01615 0.20744 0.18478 0.12900 D12 -3.05925 -0.00567 -0.08054 -0.06061 -0.14736 3.07658 D13 3.08533 0.00430 -0.01477 0.20221 0.18490 -3.01296 D14 0.08186 -0.00539 -0.07916 -0.06584 -0.14724 -0.06538 D15 0.09196 -0.00648 0.02507 -0.33873 -0.31100 -0.21904 D16 3.10801 0.00227 0.08400 -0.08810 -0.01608 3.09192 Item Value Threshold Converged? Maximum Force 0.009494 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.211604 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 6 0 -0.577145 -2.169331 -0.034432 2 6 0 0.920971 -2.112820 -0.024510 3 6 0 1.295017 -0.861170 -0.026482 4 6 0 0.073546 0.008037 -0.037864 5 8 0 -0.971229 -0.865390 0.129085 6 1 0 1.512477 -2.999053 -0.017656 7 1 0 2.275801 -0.444786 -0.021681 8 8 0 -1.332841 -3.062135 0.019915 9 8 0 -0.068325 1.169238 0.013247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499214 0.000000 3 C 2.283931 1.306347 0.000000 4 C 2.272519 2.283931 1.499214 0.000000 5 O 1.371970 2.271584 2.271584 1.371970 0.000000 6 H 2.248386 1.065521 2.148932 3.333695 3.277628 7 H 3.333695 2.148932 1.065521 2.248386 3.277628 8 O 1.170952 2.445984 3.428124 3.377457 2.228983 9 O 3.377457 3.428124 2.445984 1.170952 2.228983 6 7 8 9 6 H 0.000000 7 H 2.665888 0.000000 8 O 2.846265 4.458087 0.000000 9 O 4.458087 2.846265 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 6 0 0.045323 -0.160498 1.136259 2 6 0 0.045323 1.258751 0.653173 3 6 0 0.045323 1.258751 -0.653173 4 6 0 0.045323 -0.160498 -1.136259 5 8 0 -0.125541 -0.910180 0.000000 6 1 0 0.045654 2.079268 1.332944 7 1 0 0.045654 2.079268 -1.332944 8 8 0 -0.010920 -0.628508 2.208142 9 8 0 -0.010920 -0.628508 -2.208142 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8822068 2.5145396 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 131072 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 277.8232295920 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. SCF Done: E(RHF) = -375.096046982 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 6 0.020764079 0.017960279 0.029776516 2 6 -0.000503491 -0.018267323 -0.010488047 3 6 0.009592971 0.015517858 -0.010541285 4 6 0.007530635 -0.026321999 0.029846297 5 8 -0.024803542 0.007379863 -0.020624366 6 1 0.001377509 0.001201286 0.000182816 7 1 0.000492672 -0.001759593 0.000187481 8 8 -0.016991455 -0.030534692 -0.009118210 9 8 0.002540622 0.034824321 -0.009221203 ------------------------------------------------------------------- Cartesian Forces: Max 0.034824321 RMS 0.017082417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033824025 RMS 0.010417684 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=-1.52787218D-03 EMin= 6.22472777D-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)= 0.00004223 RMS(Int)= 0.00234306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234306 ClnCor: largest displacement from symmetrization is 8.26D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R2 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 R3 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 R4 2.46864 0.01324 0.01105 0.01109 0.02219 2.49083 R5 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R6 2.83310 0.00443 -0.00410 0.00368 -0.00041 2.83270 R7 2.01354 -0.00023 -0.00070 -0.00081 -0.00151 2.01203 R8 2.59265 0.01730 0.02521 0.01936 0.04453 2.63717 R9 2.21278 0.03382 0.01377 0.02304 0.03681 2.24958 A1 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A2 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 A3 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A4 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A5 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A6 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A7 1.89888 0.00041 -0.00029 0.00273 0.00227 1.90114 A8 2.26266 -0.00203 -0.01055 -0.00101 -0.01147 2.25119 A9 2.12165 0.00162 0.01084 -0.00172 0.00920 2.13085 A10 1.82391 0.00452 0.01951 -0.00035 0.02475 1.84865 A11 2.30950 -0.00801 -0.02340 -0.01630 -0.03371 2.27579 A12 2.13382 0.00580 0.00899 0.00989 0.02487 2.15869 A13 1.95176 -0.00713 -0.02338 -0.00272 -0.02658 1.92518 D1 -0.12900 0.00592 0.12353 0.00455 0.12750 -0.00149 D2 3.01296 0.00680 0.12361 0.00324 0.12658 3.13954 D3 -3.07658 -0.00907 -0.09851 0.04346 -0.05546 -3.13204 D4 0.06538 -0.00819 -0.09843 0.04215 -0.05639 0.00899 D5 0.21904 -0.01136 -0.20791 -0.00846 -0.21657 0.00247 D6 -3.09192 -0.00019 -0.01075 -0.04593 -0.05731 3.13395 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14119 0.00098 0.00008 -0.00145 -0.00102 3.14098 D9 3.14119 -0.00098 -0.00008 0.00145 0.00102 -3.14098 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.12900 -0.00592 -0.12353 -0.00455 -0.12750 0.00149 D12 3.07658 0.00907 0.09851 -0.04346 0.05546 3.13204 D13 -3.01296 -0.00680 -0.12361 -0.00324 -0.12658 -3.13954 D14 -0.06538 0.00819 0.09843 -0.04215 0.05639 -0.00899 D15 -0.21904 0.01136 0.20791 0.00846 0.21657 -0.00247 D16 3.09192 0.00019 0.01075 0.04593 0.05731 -3.13395 Item Value Threshold Converged? Maximum Force 0.033824 0.000450 NO RMS Force 0.010418 0.000300 NO Maximum Displacement 0.184079 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 6 0 -0.582618 -2.177033 0.013524 2 6 0 0.914829 -2.117104 -0.019003 3 6 0 1.292238 -0.854202 -0.020993 4 6 0 0.073238 0.017618 0.010066 5 8 0 -1.018458 -0.851430 0.031675 6 1 0 1.515826 -2.995821 -0.036040 7 1 0 2.276812 -0.449379 -0.040053 8 8 0 -1.316926 -3.113787 0.033624 9 8 0 -0.026667 1.203728 0.026821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498998 0.000000 3 C 2.294811 1.318091 0.000000 4 C 2.290557 2.294811 1.498998 0.000000 5 O 1.395532 2.311298 2.311298 1.395532 0.000000 6 H 2.253073 1.064721 2.153311 3.341257 3.320481 7 H 3.341257 2.153311 1.064721 2.253073 3.320481 8 O 1.190428 2.444765 3.452020 3.426194 2.281961 9 O 3.426194 3.452020 2.444765 1.190428 2.281961 6 7 8 9 6 H 0.000000 7 H 2.657721 0.000000 8 O 2.836063 4.474310 0.000000 9 O 4.474310 2.836063 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 6 0 0.006355 -0.163046 1.145278 2 6 0 -0.021833 1.254621 0.659045 3 6 0 -0.021833 1.254621 -0.659045 4 6 0 0.006355 -0.163046 -1.145278 5 8 0 0.020206 -0.960326 0.000000 6 1 0 -0.038794 2.082081 1.328861 7 1 0 -0.038794 2.082081 -1.328861 8 8 0 0.006355 -0.598778 2.253095 9 8 0 0.006355 -0.598778 -2.253095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9018139 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 131072 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 274.6272952188 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 6 -0.003482192 -0.002300028 0.001639913 2 6 -0.000115521 0.002724611 -0.000480488 3 6 -0.001591943 -0.002215849 -0.000472703 4 6 -0.001647812 0.003838246 0.001630240 5 8 0.001926675 -0.000577123 -0.000856371 6 1 0.000067556 -0.000111669 0.000039419 7 1 0.000117784 0.000056405 0.000039154 8 8 0.004992415 0.008092272 -0.000783448 9 8 -0.000266962 -0.009506865 -0.000755715 ------------------------------------------------------------------- Cartesian Forces: Max 0.009506865 RMS 0.002996338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009460614 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=-2.22571733D-04 EMin= 5.39614718D-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 8.19D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R2 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 R3 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 R4 2.49083 -0.00373 -0.00082 -0.00414 -0.00496 2.48587 R5 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R6 2.83270 -0.00114 -0.00083 -0.00057 -0.00140 2.83130 R7 2.01203 0.00013 0.00007 0.00030 0.00037 2.01240 R8 2.63717 -0.00447 -0.00099 -0.00858 -0.00957 2.62760 R9 2.24958 -0.00946 -0.00235 -0.00618 -0.00853 2.24105 A1 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A2 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 A3 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A4 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A5 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A6 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A7 1.90114 -0.00092 -0.00039 -0.00233 -0.00274 1.89841 A8 2.25119 0.00047 -0.00062 0.00204 0.00143 2.25262 A9 2.13085 0.00045 0.00102 0.00029 0.00131 2.13216 A10 1.84865 0.00160 0.00064 0.00328 0.00434 1.85299 A11 2.27579 0.00039 -0.00019 0.00172 0.00201 2.27780 A12 2.15869 -0.00198 -0.00165 -0.00512 -0.00630 2.15239 A13 1.92518 -0.00136 -0.00122 -0.00193 -0.00321 1.92197 D1 -0.00149 0.00025 0.00830 -0.00558 0.00271 0.00122 D2 3.13954 0.00029 0.00845 -0.00493 0.00350 -3.14014 D3 -3.13204 -0.00046 -0.01332 0.00725 -0.00605 -3.13808 D4 0.00899 -0.00042 -0.01316 0.00790 -0.00525 0.00374 D5 0.00247 -0.00041 -0.01368 0.00923 -0.00448 -0.00201 D6 3.13395 0.00026 0.00597 -0.00246 0.00354 3.13749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14098 0.00005 0.00016 0.00070 0.00087 -3.14134 D9 -3.14098 -0.00005 -0.00016 -0.00070 -0.00087 3.14134 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00149 -0.00025 -0.00830 0.00558 -0.00271 -0.00122 D12 3.13204 0.00046 0.01332 -0.00725 0.00605 3.13808 D13 -3.13954 -0.00029 -0.00845 0.00493 -0.00350 3.14014 D14 -0.00899 0.00042 0.01316 -0.00790 0.00525 -0.00374 D15 -0.00247 0.00041 0.01368 -0.00923 0.00448 0.00201 D16 -3.13395 -0.00026 -0.00597 0.00246 -0.00354 -3.13749 Item Value Threshold Converged? Maximum Force 0.009461 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.022777 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 6 0 -0.580454 -2.172004 0.016080 2 6 0 0.916372 -2.116196 -0.018246 3 6 0 1.293030 -0.855807 -0.020232 4 6 0 0.072290 0.012233 0.012638 5 8 0 -1.016889 -0.851899 0.031593 6 1 0 1.516184 -2.995921 -0.037023 7 1 0 2.277166 -0.449495 -0.041036 8 8 0 -1.316500 -3.101734 0.031308 9 8 0 -0.032926 1.193411 0.024540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498259 0.000000 3 C 2.289899 1.315468 0.000000 4 C 2.279689 2.289899 1.498259 0.000000 5 O 1.390466 2.310504 2.310504 1.390466 0.000000 6 H 2.253342 1.064916 2.151783 3.337108 3.319337 7 H 3.337108 2.151783 1.064916 2.253342 3.319337 8 O 1.185914 2.441200 3.443326 3.409674 2.269697 9 O 3.409674 3.443326 2.441200 1.185914 2.269697 6 7 8 9 6 H 0.000000 7 H 2.657705 0.000000 8 O 2.835483 4.466994 0.000000 9 O 4.466994 2.835483 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 6 0 0.001913 -0.162302 1.139844 2 6 0 -0.008305 1.256235 0.657734 3 6 0 -0.008305 1.256235 -0.657734 4 6 0 0.001913 -0.162302 -1.139844 5 8 0 0.009275 -0.958602 0.000000 6 1 0 -0.014053 2.083043 1.328853 7 1 0 -0.014053 2.083043 -1.328853 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 131072 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 275.3930639812 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 6 -0.000544948 -0.000087579 0.000270414 2 6 -0.000362520 -0.000316068 -0.000115017 3 6 -0.000129755 0.000462817 -0.000116245 4 6 -0.000407306 0.000373004 0.000269688 5 8 0.001235070 -0.000369186 -0.000059587 6 1 -0.000125157 -0.000021337 0.000042709 7 1 -0.000092891 0.000086633 0.000042539 8 8 0.000057119 -0.000588280 -0.000166425 9 8 0.000370388 0.000459995 -0.000168076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235070 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=-1.04143055D-05 EMin= 5.37597326D-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 2.99D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R2 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 R3 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 R4 2.48587 0.00066 0.00038 0.00033 0.00071 2.48659 R5 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R6 2.83130 -0.00028 0.00011 -0.00094 -0.00084 2.83046 R7 2.01240 -0.00005 -0.00003 -0.00006 -0.00009 2.01231 R8 2.62760 0.00011 0.00073 -0.00109 -0.00036 2.62724 R9 2.24105 0.00042 0.00065 -0.00053 0.00012 2.24117 A1 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A2 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 A3 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A4 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A5 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A6 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A7 1.89841 0.00019 0.00021 0.00040 0.00061 1.89902 A8 2.25262 0.00002 -0.00011 0.00043 0.00032 2.25294 A9 2.13216 -0.00021 -0.00010 -0.00083 -0.00093 2.13123 A10 1.85299 -0.00063 -0.00033 -0.00162 -0.00195 1.85105 A11 2.27780 -0.00015 -0.00015 -0.00039 -0.00054 2.27726 A12 2.15239 0.00078 0.00048 0.00201 0.00249 2.15488 A13 1.92197 0.00087 0.00024 0.00243 0.00268 1.92465 D1 0.00122 0.00002 -0.00021 -0.00107 -0.00127 -0.00005 D2 -3.14014 0.00002 -0.00027 -0.00134 -0.00161 3.14144 D3 -3.13808 -0.00011 0.00046 -0.00438 -0.00392 3.14118 D4 0.00374 -0.00010 0.00040 -0.00465 -0.00425 -0.00051 D5 -0.00201 -0.00003 0.00034 0.00176 0.00210 0.00009 D6 3.13749 0.00008 -0.00027 0.00477 0.00451 -3.14118 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14134 0.00001 -0.00007 -0.00030 -0.00037 3.14148 D9 3.14134 -0.00001 0.00007 0.00030 0.00037 -3.14148 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00122 -0.00002 0.00021 0.00107 0.00127 0.00005 D12 3.13808 0.00011 -0.00046 0.00438 0.00392 -3.14118 D13 3.14014 -0.00002 0.00027 0.00134 0.00161 -3.14144 D14 -0.00374 0.00010 -0.00040 0.00465 0.00425 0.00051 D15 0.00201 0.00003 -0.00034 -0.00176 -0.00210 -0.00009 D16 -3.13749 -0.00008 0.00027 -0.00477 -0.00451 3.14118 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.005551 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 6 0 -0.580777 -2.172857 0.016943 2 6 0 0.915555 -2.116148 -0.018113 3 6 0 1.292321 -0.855398 -0.020100 4 6 0 0.072488 0.013126 0.013498 5 8 0 -1.015338 -0.852358 0.034530 6 1 0 1.515058 -2.996025 -0.037018 7 1 0 2.276281 -0.448790 -0.041032 8 8 0 -1.315868 -3.103472 0.028843 9 8 0 -0.031446 1.194511 0.022070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497817 0.000000 3 C 2.290320 1.315845 0.000000 4 C 2.281510 2.290320 1.497817 0.000000 5 O 1.390277 2.308308 2.308308 1.390277 0.000000 6 H 2.252341 1.064868 2.152250 3.337446 3.317127 7 H 3.337446 2.152250 1.064868 2.252341 3.317127 8 O 1.185979 2.440546 3.443673 3.411884 2.271094 9 O 3.411884 3.443673 2.440546 1.185979 2.271094 6 7 8 9 6 H 0.000000 7 H 2.658549 0.000000 8 O 2.833729 4.467186 0.000000 9 O 4.467186 2.833729 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 6 0 -0.000239 -0.162762 1.140755 2 6 0 0.000951 1.255098 0.657922 3 6 0 0.000951 1.255098 -0.657922 4 6 0 -0.000239 -0.162762 -1.140755 5 8 0 -0.000977 -0.957462 0.000000 6 1 0 0.001551 2.081676 1.329274 7 1 0 0.001551 2.081676 -1.329274 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 131072 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 275.3854022869 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 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=3428548. 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 6 0.000176866 0.000255377 -0.000051460 2 6 0.000134984 -0.000084882 0.000021030 3 6 0.000159442 -0.000003039 0.000020901 4 6 0.000007700 -0.000310694 -0.000050568 5 8 -0.000309701 0.000092591 0.000024619 6 1 0.000008765 0.000008617 -0.000008165 7 1 0.000002593 -0.000012037 -0.000008133 8 8 -0.000131534 -0.000110863 0.000026105 9 8 -0.000049115 0.000164931 0.000025671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310694 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=-3.56914600D-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 3.98D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R2 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 R3 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 R4 2.48659 -0.00003 -0.00011 0.00014 0.00003 2.48661 R5 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R6 2.83046 0.00013 0.00013 0.00015 0.00028 2.83075 R7 2.01231 0.00000 0.00001 -0.00003 -0.00002 2.01229 R8 2.62724 0.00002 0.00006 0.00007 0.00012 2.62737 R9 2.24117 0.00017 -0.00002 0.00021 0.00019 2.24137 A1 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A2 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 A3 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A4 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A5 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A6 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A7 1.89902 -0.00006 -0.00010 -0.00008 -0.00018 1.89884 A8 2.25294 0.00002 -0.00005 0.00009 0.00004 2.25298 A9 2.13123 0.00004 0.00015 -0.00001 0.00014 2.13137 A10 1.85105 0.00016 0.00031 0.00019 0.00049 1.85154 A11 2.27726 -0.00004 0.00009 -0.00027 -0.00018 2.27708 A12 2.15488 -0.00012 -0.00039 0.00008 -0.00031 2.15457 A13 1.92465 -0.00020 -0.00042 -0.00021 -0.00063 1.92402 D1 -0.00005 -0.00001 0.00020 -0.00033 -0.00013 -0.00018 D2 3.14144 0.00000 0.00025 -0.00026 -0.00001 3.14143 D3 3.14118 0.00002 0.00062 -0.00046 0.00016 3.14134 D4 -0.00051 0.00002 0.00067 -0.00039 0.00028 -0.00023 D5 0.00009 0.00001 -0.00033 0.00055 0.00022 0.00030 D6 -3.14118 -0.00001 -0.00071 0.00066 -0.00005 -3.14123 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14148 0.00000 0.00006 0.00008 0.00014 -3.14157 D9 -3.14148 0.00000 -0.00006 -0.00008 -0.00014 3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00005 0.00001 -0.00020 0.00033 0.00013 0.00018 D12 -3.14118 -0.00002 -0.00062 0.00046 -0.00016 -3.14134 D13 -3.14144 0.00000 -0.00025 0.00026 0.00001 -3.14143 D14 0.00051 -0.00002 -0.00067 0.00039 -0.00028 0.00023 D15 -0.00009 -0.00001 0.00033 -0.00055 -0.00022 -0.00030 D16 3.14118 0.00001 0.00071 -0.00066 0.00005 3.14123 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.883880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,8) 1.186 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4978 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0649 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R9 R(4,9) 1.186 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 106.0572 -DE/DX = 0.0002 ! ! A2 A(2,1,8) 130.4773 -DE/DX = 0.0 ! ! A3 A(5,1,8) 123.4655 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 108.8056 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 122.1107 -DE/DX = 0.0 ! ! A6 A(3,2,6) 129.0837 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.8056 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 129.0837 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.1107 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.0572 -DE/DX = 0.0002 ! ! A11 A(3,4,9) 130.4773 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.4655 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 110.2745 -DE/DX = -0.0002 ! ! D1 D(5,1,2,3) -0.003 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 179.991 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9766 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -0.0293 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.005 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -179.9765 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0065 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0065 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9766 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) -179.991 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) 0.0293 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.005 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 179.9765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580777 -2.172857 0.016943 2 6 0 0.915555 -2.116148 -0.018113 3 6 0 1.292321 -0.855398 -0.020100 4 6 0 0.072488 0.013126 0.013498 5 8 0 -1.015338 -0.852358 0.034530 6 1 0 1.515058 -2.996025 -0.037018 7 1 0 2.276281 -0.448790 -0.041032 8 8 0 -1.315868 -3.103472 0.028843 9 8 0 -0.031446 1.194511 0.022070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497817 0.000000 3 C 2.290320 1.315845 0.000000 4 C 2.281510 2.290320 1.497817 0.000000 5 O 1.390277 2.308308 2.308308 1.390277 0.000000 6 H 2.252341 1.064868 2.152250 3.337446 3.317127 7 H 3.337446 2.152250 1.064868 2.252341 3.317127 8 O 1.185979 2.440546 3.443673 3.411884 2.271094 9 O 3.411884 3.443673 2.440546 1.185979 2.271094 6 7 8 9 6 H 0.000000 7 H 2.658549 0.000000 8 O 2.833729 4.467186 0.000000 9 O 4.467186 2.833729 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 6 0 -0.000239 -0.162762 1.140755 2 6 0 0.000951 1.255098 0.657922 3 6 0 0.000951 1.255098 -0.657922 4 6 0 -0.000239 -0.162762 -1.140755 5 8 0 -0.000977 -0.957462 0.000000 6 1 0 0.001551 2.081676 1.329274 7 1 0 0.001551 2.081676 -1.329274 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 C 4.358917 0.167014 -0.077345 -0.085534 0.194494 -0.018600 2 C 0.167014 5.848503 0.187916 -0.077345 -0.102637 0.379741 3 C -0.077345 0.187916 5.848503 0.167014 -0.102637 -0.021812 4 C -0.085534 -0.077345 0.167014 4.358917 0.194494 0.002221 5 O 0.194494 -0.102637 -0.102637 0.194494 8.607020 0.001074 6 H -0.018600 0.379741 -0.021812 0.002221 0.001074 0.347159 7 H 0.002221 -0.021812 0.379741 -0.018600 0.001074 0.000140 8 O 0.568317 -0.079326 0.004511 -0.001362 -0.043261 -0.001702 9 O -0.001362 0.004511 -0.079326 0.568317 -0.043261 -0.000002 7 8 9 1 C 0.002221 0.568317 -0.001362 2 C -0.021812 -0.079326 0.004511 3 C 0.379741 0.004511 -0.079326 4 C -0.018600 -0.001362 0.568317 5 O 0.001074 -0.043261 -0.043261 6 H 0.000140 -0.001702 -0.000002 7 H 0.347159 -0.000002 -0.001702 8 O -0.000002 8.096743 -0.000001 9 O -0.001702 -0.000001 8.096743 Mulliken atomic charges: 1 1 C 0.891878 2 C -0.306565 3 C -0.306565 4 C 0.891878 5 O -0.706361 6 H 0.311782 7 H 0.311782 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 C 0.891878 2 C 0.005217 3 C 0.005217 4 C 0.891878 5 O -0.706361 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= 2.753854022869D+02 E-N=-1.431805093550D+03 KE= 3.741289667048D+02 Symmetry A' KE= 2.236598601109D+02 Symmetry A" KE= 1.504691065940D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C4H2O3\SCAN-USER-1\01-Nov-2012\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-0.5807773 33,-2.1728568476,0.016942725\C,0.9155547851,-2.1161477765,-0.018113439 9\C,1.2923209487,-0.8553978761,-0.0201001386\C,0.0724881335,0.01312600 19,0.0134980377\O,-1.0153383302,-0.852357648,0.034530279\H,1.515057698 ,-2.9960248625,-0.0370176167\H,2.27628072,-0.4487901529,-0.0410315673\ O,-1.3158679698,-3.1034724688,0.0288425745\O,-0.031446235,1.194510553, 0.0220697821\\Version=EM64L-G09RevC.01\State=1-A'\HF=-375.1035132\RMSD =2.880e-09\RMSF=1.241e-04\Dipole=1.8615277,-0.5563776,-0.046474\Quadru pole=2.4198141,-5.1790044,2.7591902,-2.4935618,-0.0056248,0.0153643\PG =CS [SG(O1),X(C4H2O2)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 9.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 20:34:41 2012.