Entering Gaussian System, Link 0=g09 Input=h2o_2_opt.com Output=h2o_2_opt.log Initial command: /opt/ohpc/pub/Gaussian/floq/g09/l1.exe "/home/sergio/scratch/Gau-25718.inp" -scrdir="/home/sergio/scratch/" Entering Link 1 = /opt/ohpc/pub/Gaussian/floq/g09/l1.exe PID= 25719. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=h2o_2.chk ---------------------------------------------------------------------- # opt(maxcyc=100) freq b3lyp/6-31+g(d,p) geom=connectivity gfprint gfi nput ---------------------------------------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,24=110,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- dimero da agua -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.21501 0.74012 0. H 2.17501 0.74036 0. H 0.89478 1.64513 0. O 0.44542 3.74762 0. H 0.42646 3.53863 -0.93678 H 0.25449 4.68027 0.12373 Add virtual bond connecting atoms O4 and H3 Dist= 4.06D+00. Add virtual bond connecting atoms H5 and H3 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! R3 R(3,4) 2.15 estimate D2E/DX2 ! ! R4 R(3,5) 2.1638 estimate D2E/DX2 ! ! R5 R(4,5) 0.96 estimate D2E/DX2 ! ! R6 R(4,6) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,3,5) 153.7843 estimate D2E/DX2 ! ! A3 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A4 L(1,3,4,2,-1) 172.5785 estimate D2E/DX2 ! ! A5 L(3,4,6,5,-1) 187.4215 estimate D2E/DX2 ! ! A6 L(1,3,4,2,-2) 180.0 estimate D2E/DX2 ! ! A7 L(3,4,6,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 78.5277 estimate D2E/DX2 ! ! D2 D(1,3,4,5) 93.8 estimate D2E/DX2 ! ! D3 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.215008 0.740116 0.000000 2 1 0 2.175008 0.740357 0.000000 3 1 0 0.894781 1.645133 0.000000 4 8 0 0.445424 3.747618 0.000000 5 1 0 0.426464 3.538629 -0.936784 6 1 0 0.254495 4.680269 0.123728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567673 0.000000 4 O 3.104404 3.469161 2.149969 0.000000 5 H 3.054675 3.430058 2.163842 0.960000 0.000000 6 H 4.057425 4.384812 3.104404 0.960000 1.567673 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.623959 0.046179 -0.084324 2 1 0 1.892725 -0.481612 0.671190 3 1 0 0.665626 0.062880 -0.138351 4 8 0 -1.478179 -0.060259 -0.032047 5 1 0 -1.300050 0.751911 0.447796 6 1 0 -2.424541 -0.220536 -0.049664 --------------------------------------------------------------------- Rotational constants (GHZ): 295.8649375 5.6414915 5.6320099 Standard basis: 6-31+G(d,p) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.068838258097 0.087264891939 -0.159349923803 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 3.068838258097 0.087264891939 -0.159349923803 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 3.068838258097 0.087264891939 -0.159349923803 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 SP 1 bf 10 - 13 3.068838258097 0.087264891939 -0.159349923803 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 5 D 1 bf 14 - 19 3.068838258097 0.087264891939 -0.159349923803 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 6 S 3 bf 20 - 20 3.576732051902 -0.910114123515 1.268365863087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 7 S 1 bf 21 - 21 3.576732051902 -0.910114123515 1.268365863087 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 8 P 1 bf 22 - 24 3.576732051902 -0.910114123515 1.268365863087 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 25 - 25 1.257851294663 0.118826845515 -0.261445093253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 26 - 26 1.257851294663 0.118826845515 -0.261445093253 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 27 - 29 1.257851294663 0.118826845515 -0.261445093253 0.1100000000D+01 0.1000000000D+01 Atom O4 Shell 12 S 6 bf 30 - 30 -2.793354007517 -0.113873189773 -0.060560333058 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 13 SP 3 bf 31 - 34 -2.793354007517 -0.113873189773 -0.060560333058 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 14 SP 1 bf 35 - 38 -2.793354007517 -0.113873189773 -0.060560333058 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 15 SP 1 bf 39 - 42 -2.793354007517 -0.113873189773 -0.060560333058 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 43 - 48 -2.793354007517 -0.113873189773 -0.060560333058 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 49 - 49 -2.456738365064 1.420906128451 0.846211832568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 50 - 50 -2.456738365064 1.420906128451 0.846211832568 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 51 - 53 -2.456738365064 1.420906128451 0.846211832568 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 54 - 54 -4.581718986141 -0.416752467781 -0.093850547515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 55 - 55 -4.581718986141 -0.416752467781 -0.093850547515 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 56 - 58 -4.581718986141 -0.416752467781 -0.093850547515 0.1100000000D+01 0.1000000000D+01 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.5323938573 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 9.73D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.871503162 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19016 -19.14896 -1.04520 -1.00381 -0.57659 Alpha occ. eigenvalues -- -0.53180 -0.41549 -0.36917 -0.34366 -0.30428 Alpha virt. eigenvalues -- 0.00091 0.05734 0.09867 0.12497 0.14773 Alpha virt. eigenvalues -- 0.17238 0.18292 0.19714 0.21089 0.24248 Alpha virt. eigenvalues -- 0.26573 0.36400 0.91539 0.94753 0.99413 Alpha virt. eigenvalues -- 1.00624 1.09164 1.09740 1.11654 1.13486 Alpha virt. eigenvalues -- 1.14584 1.17434 1.33755 1.44007 1.47629 Alpha virt. eigenvalues -- 1.51578 1.55140 1.61898 1.63188 1.66136 Alpha virt. eigenvalues -- 2.19027 2.22108 2.24293 2.31880 2.50525 Alpha virt. eigenvalues -- 2.55031 2.60486 2.63932 2.64698 2.68607 Alpha virt. eigenvalues -- 3.02136 3.06372 3.32858 3.40758 3.51245 Alpha virt. eigenvalues -- 3.62826 4.01067 4.03788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187161 0.286015 0.275794 -0.006093 0.002096 0.000980 2 H 0.286015 0.384943 -0.022942 0.000491 -0.000042 -0.000010 3 H 0.275794 -0.022942 0.339083 0.013918 -0.001880 0.000173 4 O -0.006093 0.000491 0.013918 8.168680 0.288511 0.284900 5 H 0.002096 -0.000042 -0.001880 0.288511 0.375798 -0.020851 6 H 0.000980 -0.000010 0.000173 0.284900 -0.020851 0.342214 Mulliken charges: 1 1 O -0.745954 2 H 0.351545 3 H 0.395854 4 O -0.750407 5 H 0.356368 6 H 0.392594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.001445 4 O -0.001445 Electronic spatial extent (au): = 212.4080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1057 Y= 0.2124 Z= 2.1739 Tot= 3.7969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9713 YY= -13.1842 ZZ= -13.7067 XY= -3.0574 XZ= 2.1383 YZ= 0.0373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3161 YY= -0.8968 ZZ= -1.4193 XY= -3.0574 XZ= 2.1383 YZ= 0.0373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.5196 YYY= 0.5853 ZZZ= 1.9605 XYY= -2.1953 XXY= -5.1269 XXZ= 7.3627 XZZ= 0.8542 YZZ= -0.0414 YYZ= 1.1177 XYZ= -3.2293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.5874 YYYY= -15.2848 ZZZZ= -15.6258 XXXY= -5.5089 XXXZ= 13.8287 YYYX= -3.2463 YYYZ= 0.2976 ZZZX= 2.2858 ZZZY= -0.2111 XXYY= -37.2092 XXZZ= -37.8692 YYZZ= -4.8587 XXYZ= -1.0787 YYXZ= 0.4960 ZZXY= -1.6920 N-N= 3.553239385726D+01 E-N=-4.316197400574D+02 KE= 1.514936540418D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006071186 -0.012605377 -0.003621520 2 1 0.002669397 0.005390330 0.000795308 3 1 0.003542731 0.007358764 0.006398406 4 8 0.003603312 -0.010877483 0.006203092 5 1 -0.002486202 0.007249096 -0.006751541 6 1 -0.001258051 0.003484670 -0.003023745 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605377 RMS 0.006010594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009778082 RMS 0.004025767 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55473 R2 0.00000 0.55473 R3 0.00000 0.00000 0.03393 R4 0.00000 0.00000 0.00000 0.02131 R5 0.00000 0.00000 0.00000 0.00000 0.55473 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.55473 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.00230 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.01558 A6 0.00000 0.00230 A7 0.00000 0.00000 0.01558 D1 0.00000 0.00000 0.00000 0.01558 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.01558 ITU= 0 Eigenvalues --- 0.00230 0.00895 0.01524 0.01558 0.02019 Eigenvalues --- 0.03166 0.10587 0.16000 0.53014 0.55473 Eigenvalues --- 0.55473 0.55473 RFO step: Lambda=-3.15098603D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.13531633 RMS(Int)= 0.02610937 Iteration 2 RMS(Cart)= 0.01912008 RMS(Int)= 0.01278339 Iteration 3 RMS(Cart)= 0.00136669 RMS(Int)= 0.01276349 Iteration 4 RMS(Cart)= 0.00006443 RMS(Int)= 0.01276344 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.01276344 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.01276344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.00267 0.00000 0.00422 0.00471 1.81885 R2 1.81414 0.00567 0.00000 0.00896 0.00847 1.82260 R3 4.06285 -0.00519 0.00000 -0.08895 -0.08882 3.97403 R4 4.08907 0.00586 0.00000 0.16954 0.16823 4.25730 R5 1.81414 0.00324 0.00000 0.00409 0.00686 1.82099 R6 1.81414 0.00325 0.00000 0.00513 0.00513 1.81927 A1 1.91063 -0.00978 0.00000 -0.05284 -0.05402 1.85661 A2 2.68404 -0.00109 0.00000 -0.02763 -0.03497 2.64908 A3 1.91063 -0.00594 0.00000 -0.04529 -0.04587 1.86477 A4 3.01206 -0.00177 0.00000 -0.18068 -0.14553 2.86653 A5 3.27112 -0.00040 0.00000 0.09580 0.09638 3.36750 A6 3.14159 -0.00085 0.00000 -0.07468 -0.10633 3.03526 A7 3.14159 -0.00026 0.00000 -0.01217 -0.01217 3.12942 D1 1.37057 0.00120 0.00000 0.06007 0.04692 1.41749 D2 1.63712 -0.00024 0.00000 0.03255 0.04397 1.68109 D3 3.14159 -0.00026 0.00000 -0.01217 -0.01217 3.12942 Item Value Threshold Converged? Maximum Force 0.009778 0.000450 NO RMS Force 0.004026 0.000300 NO Maximum Displacement 0.248799 0.001800 NO RMS Displacement 0.143745 0.001200 NO Predicted change in Energy=-1.633280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.238851 0.734540 -0.059699 2 1 0 2.174795 0.872016 0.117785 3 1 0 0.826126 1.605835 -0.032762 4 8 0 0.492856 3.682222 -0.036916 5 1 0 0.299484 3.582934 -0.975708 6 1 0 0.379066 4.614575 0.174245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962492 0.000000 3 H 0.964481 1.542745 0.000000 4 O 3.040700 3.278736 2.102967 0.000000 5 H 3.136053 3.472980 2.252869 0.963629 0.000000 6 H 3.981034 4.151455 3.048808 0.962714 1.546935 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.605089 0.067970 -0.051182 2 1 0 1.734311 -0.717957 0.489200 3 1 0 0.654291 0.147831 -0.191998 4 8 0 -1.433180 -0.052458 -0.034460 5 1 0 -1.406817 0.763519 0.477465 6 1 0 -2.357055 -0.317488 -0.089525 --------------------------------------------------------------------- Rotational constants (GHZ): 267.9101023 5.9000980 5.8482572 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.8072474718 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.02D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995878 -0.090648 0.002949 -0.000664 Ang= -10.41 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.873676987 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002154865 -0.005883259 -0.003597742 2 1 0.000906640 0.002278818 0.000925811 3 1 0.001724713 0.003794699 0.005635106 4 8 0.001343845 -0.005570283 -0.000879246 5 1 -0.001210874 0.003785731 -0.002834767 6 1 -0.000609460 0.001594294 0.000750837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883259 RMS 0.003065206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003972362 RMS 0.001964322 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-1.63D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9403D-01 Trust test= 1.33D+00 RLast= 2.98D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55304 R2 -0.00245 0.55169 R3 0.00147 0.00174 0.03296 R4 -0.00181 -0.00220 0.00124 0.01974 R5 -0.00214 -0.00283 0.00165 -0.00206 0.55217 R6 -0.00178 -0.00251 0.00150 -0.00185 -0.00222 A1 0.00397 0.00440 -0.00239 0.00310 0.00429 A2 0.00573 0.00993 -0.00631 0.00754 0.00814 A3 0.00396 0.00506 -0.00292 0.00367 0.00465 A4 -0.00128 -0.00304 0.00207 -0.00239 -0.00227 A5 -0.00438 -0.00904 0.00599 -0.00701 -0.00701 A6 -0.00003 -0.00020 0.00015 -0.00017 -0.00013 A7 0.00039 0.00078 -0.00051 0.00060 0.00061 D1 -0.00031 -0.00032 0.00017 -0.00023 -0.00033 D2 0.00033 0.00078 -0.00053 0.00062 0.00058 D3 0.00039 0.00078 -0.00051 0.00060 0.00061 R6 A1 A2 A3 A4 R6 0.55287 A1 0.00401 0.15434 A2 0.00620 -0.01794 0.14645 A3 0.00408 -0.00748 -0.01560 0.15163 A4 -0.00148 0.00626 0.00018 0.00459 0.00430 A5 -0.00491 0.01767 0.00538 0.01387 0.00343 A6 -0.00005 0.00050 -0.00042 0.00028 0.00036 A7 0.00043 -0.00149 -0.00058 -0.00120 -0.00023 D1 -0.00032 0.00038 0.00150 0.00056 -0.00056 D2 0.00038 -0.00162 -0.00002 -0.00118 -0.00053 D3 0.00043 -0.00149 -0.00058 -0.00120 -0.00023 A5 A6 A7 D1 D2 A5 0.01959 A6 0.00078 0.00235 A7 -0.00019 -0.00006 0.01558 D1 -0.00153 -0.00005 0.00013 0.01555 D2 -0.00092 -0.00009 0.00006 0.00014 0.00244 D3 -0.00019 -0.00006 0.00000 0.00013 0.00006 D3 D3 0.01558 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00773 0.01456 0.01570 0.02690 Eigenvalues --- 0.03053 0.11405 0.15546 0.52202 0.54918 Eigenvalues --- 0.55471 0.55489 RFO step: Lambda=-1.79929768D-03 EMin= 2.70020803D-03 Quartic linear search produced a step of 0.95694. Iteration 1 RMS(Cart)= 0.10286349 RMS(Int)= 0.05874152 Iteration 2 RMS(Cart)= 0.04366909 RMS(Int)= 0.00986063 Iteration 3 RMS(Cart)= 0.00251669 RMS(Int)= 0.00956189 Iteration 4 RMS(Cart)= 0.00003298 RMS(Int)= 0.00956186 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00956186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81885 0.00139 0.00451 0.00372 0.00895 1.82780 R2 1.82260 0.00279 0.00810 0.00624 0.01362 1.83622 R3 3.97403 -0.00325 -0.08500 -0.12253 -0.20158 3.77245 R4 4.25730 0.00360 0.16099 0.19440 0.34692 4.60422 R5 1.82099 0.00106 0.00656 0.00291 0.01850 1.83949 R6 1.81927 0.00178 0.00491 0.00443 0.00934 1.82860 A1 1.85661 -0.00397 -0.05170 -0.02825 -0.08157 1.77504 A2 2.64908 -0.00030 -0.03346 -0.01164 -0.02949 2.61959 A3 1.86477 -0.00157 -0.04389 -0.00329 -0.05407 1.81070 A4 2.86653 -0.00020 -0.13926 0.17772 0.05604 2.92257 A5 3.36750 0.00206 0.09223 0.17606 0.27517 3.64267 A6 3.03526 -0.00055 -0.10175 0.03345 -0.09146 2.94380 A7 3.12942 -0.00042 -0.01165 -0.03782 -0.04946 3.07996 D1 1.41749 0.00069 0.04490 0.03701 0.07309 1.49057 D2 1.68109 -0.00066 0.04208 -0.40799 -0.36299 1.31809 D3 3.12942 -0.00042 -0.01165 -0.03782 -0.04946 3.07996 Item Value Threshold Converged? Maximum Force 0.003972 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.276169 0.001800 NO RMS Displacement 0.139108 0.001200 NO Predicted change in Energy=-2.139868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.222255 0.739938 -0.011475 2 1 0 2.165146 0.917450 0.110912 3 1 0 0.846207 1.634948 0.029984 4 8 0 0.508999 3.595609 -0.135245 5 1 0 0.252431 3.729076 -1.064707 6 1 0 0.416140 4.475100 0.257475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.967229 0.000000 3 H 0.971686 1.503646 0.000000 4 O 2.945998 3.158472 1.996296 0.000000 5 H 3.314332 3.598027 2.436450 0.973416 0.000000 6 H 3.830612 3.967036 2.881523 0.967656 1.526931 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.570041 0.068388 -0.060725 2 1 0 1.666790 -0.639124 0.591655 3 1 0 0.610172 0.067249 -0.211806 4 8 0 -1.373722 -0.037153 -0.015688 5 1 0 -1.627709 0.796750 0.417481 6 1 0 -2.219799 -0.474756 -0.186024 --------------------------------------------------------------------- Rotational constants (GHZ): 250.6800528 6.2364183 6.1828547 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.1768586770 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.16D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998761 0.049457 0.003003 -0.004706 Ang= 5.71 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.875619110 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003756617 0.006134994 0.000099954 2 1 -0.000197590 -0.004653009 -0.000315483 3 1 -0.003300896 -0.001239393 0.001675233 4 8 -0.003261062 0.006328963 -0.010597396 5 1 0.002013439 -0.003388492 0.005355680 6 1 0.000989491 -0.003183063 0.003782011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010597396 RMS 0.004225693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008222128 RMS 0.002990792 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.94D-03 DEPred=-2.14D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 8.4853D-01 1.9006D+00 Trust test= 9.08D-01 RLast= 6.34D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55362 R2 -0.00201 0.55188 R3 0.00107 0.00175 0.03251 R4 -0.00088 -0.00158 0.00080 0.02117 R5 -0.00150 -0.00286 0.00241 -0.00136 0.55090 R6 -0.00057 -0.00136 0.00010 0.00023 0.00008 A1 -0.00257 -0.00257 0.00691 -0.00862 -0.01095 A2 0.00170 0.00479 0.00138 -0.00022 -0.00451 A3 0.00012 0.00071 0.00313 -0.00338 -0.00528 A4 -0.00102 -0.00264 0.00140 -0.00184 -0.00117 A5 -0.00623 -0.01108 0.00878 -0.01037 -0.01159 A6 0.00034 0.00024 -0.00048 0.00053 0.00091 A7 0.00070 0.00116 -0.00109 0.00119 0.00157 D1 -0.00003 -0.00004 -0.00018 0.00028 0.00024 D2 0.00059 0.00117 -0.00114 0.00115 0.00159 D3 0.00070 0.00116 -0.00109 0.00119 0.00157 R6 A1 A2 A3 A4 R6 0.55490 A1 -0.00561 0.19503 A2 0.00182 -0.00588 0.14055 A3 -0.00111 0.01252 -0.01250 0.16062 A4 -0.00132 0.00655 0.00168 0.00515 0.00409 A5 -0.00749 0.02806 0.00766 0.01873 0.00363 A6 0.00042 -0.00121 -0.00047 -0.00042 0.00028 A7 0.00076 -0.00240 -0.00013 -0.00143 -0.00035 D1 0.00016 -0.00185 0.00053 -0.00063 -0.00052 D2 0.00058 -0.00170 0.00110 -0.00088 -0.00070 D3 0.00076 -0.00240 -0.00013 -0.00143 -0.00035 A5 A6 A7 D1 D2 A5 0.02217 A6 0.00038 0.00240 A7 -0.00037 -0.00006 0.01555 D1 -0.00213 0.00006 0.00020 0.01566 D2 -0.00085 -0.00014 -0.00002 0.00019 0.00230 D3 -0.00037 -0.00006 -0.00003 0.00020 -0.00002 D3 D3 0.01555 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00663 0.01468 0.01572 0.02897 Eigenvalues --- 0.03993 0.12395 0.20540 0.50900 0.55059 Eigenvalues --- 0.55459 0.55550 RFO step: Lambda=-1.08058984D-03 EMin= 2.54793700D-03 Quartic linear search produced a step of 0.04544. Iteration 1 RMS(Cart)= 0.07727892 RMS(Int)= 0.00785790 Iteration 2 RMS(Cart)= 0.00553014 RMS(Int)= 0.00201843 Iteration 3 RMS(Cart)= 0.00002778 RMS(Int)= 0.00201806 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00201806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82780 -0.00105 0.00041 0.00035 0.00088 1.82868 R2 1.83622 -0.00001 0.00062 0.00409 0.00458 1.84080 R3 3.77245 0.00067 -0.00916 -0.07741 -0.08409 3.68836 R4 4.60422 -0.00090 0.01576 0.12995 0.14279 4.74702 R5 1.83949 -0.00538 0.00084 -0.00757 -0.00416 1.83533 R6 1.82860 -0.00145 0.00042 -0.00019 0.00023 1.82884 A1 1.77504 0.00822 -0.00371 0.02719 0.02319 1.79822 A2 2.61959 0.00113 -0.00134 -0.00796 -0.00713 2.61246 A3 1.81070 0.00377 -0.00246 0.02045 0.01513 1.82583 A4 2.92257 0.00021 0.00255 -0.00834 -0.00275 2.91983 A5 3.64267 0.00499 0.01250 0.16192 0.17729 3.81996 A6 2.94380 -0.00095 -0.00416 -0.06275 -0.07021 2.87359 A7 3.07996 -0.00052 -0.00225 -0.03709 -0.03934 3.04062 D1 1.49057 -0.00005 0.00332 0.03091 0.03274 1.52331 D2 1.31809 -0.00042 -0.01649 -0.07068 -0.08670 1.23139 D3 3.07996 -0.00052 -0.00225 -0.03709 -0.03934 3.04062 Item Value Threshold Converged? Maximum Force 0.008222 0.000450 NO RMS Force 0.002991 0.000300 NO Maximum Displacement 0.166834 0.001800 NO RMS Displacement 0.078591 0.001200 NO Predicted change in Energy=-6.260346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.225059 0.761618 -0.000298 2 1 0 2.169543 0.920898 0.137609 3 1 0 0.842523 1.656326 0.045030 4 8 0 0.511199 3.563651 -0.203650 5 1 0 0.205995 3.802813 -1.094105 6 1 0 0.456860 4.386815 0.302359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.967697 0.000000 3 H 0.974110 1.520002 0.000000 4 O 2.898679 3.138583 1.951796 0.000000 5 H 3.388772 3.698388 2.512012 0.971215 0.000000 6 H 3.718035 3.869497 2.769571 0.967779 1.534309 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.547425 0.072146 -0.059803 2 1 0 1.671971 -0.628835 0.595599 3 1 0 0.588369 0.047167 -0.228559 4 8 0 -1.349087 -0.024822 -0.003638 5 1 0 -1.738091 0.784371 0.366687 6 1 0 -2.108954 -0.581297 -0.226200 --------------------------------------------------------------------- Rotational constants (GHZ): 243.4946374 6.4215744 6.3575277 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4179224465 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.21D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012570 0.001083 -0.003656 Ang= 1.51 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.876357017 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002583100 0.005135293 0.001343135 2 1 -0.001846654 -0.002945098 -0.000710953 3 1 -0.000327633 -0.002595091 -0.000232367 4 8 -0.002806421 0.007230058 -0.005832240 5 1 0.001812780 -0.003555653 0.003625641 6 1 0.000584829 -0.003269508 0.001806784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007230058 RMS 0.003264861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004856545 RMS 0.002159183 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.38D-04 DEPred=-6.26D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.4270D+00 8.2906D-01 Trust test= 1.18D+00 RLast= 2.76D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55498 R2 0.00101 0.55578 R3 -0.00157 -0.00073 0.03356 R4 0.00074 -0.00037 0.00053 0.02107 R5 -0.01058 -0.00745 0.00126 0.00108 0.52495 R6 -0.00141 -0.00054 -0.00151 0.00151 -0.00922 A1 0.01251 0.00585 0.00786 -0.01199 0.02766 A2 0.00139 0.00454 0.00145 -0.00022 -0.00491 A3 0.00732 0.00266 0.00609 -0.00676 0.02471 A4 -0.00146 -0.00385 0.00254 -0.00256 0.00304 A5 0.00062 -0.00575 0.00739 -0.01061 -0.00244 A6 -0.00230 -0.00308 0.00159 -0.00045 0.00440 A7 0.00027 0.00124 -0.00149 0.00155 -0.00125 D1 0.00047 0.00045 -0.00041 0.00035 0.00027 D2 0.00084 0.00165 -0.00154 0.00139 0.00034 D3 0.00027 0.00124 -0.00149 0.00155 -0.00125 R6 A1 A2 A3 A4 R6 0.55286 A1 0.00905 0.13810 A2 0.00159 -0.00535 0.14055 A3 0.00788 -0.03325 -0.01192 0.12834 A4 -0.00084 -0.00037 0.00181 0.00169 0.00422 A5 -0.00227 0.01568 0.00766 0.00551 0.00060 A6 -0.00038 -0.00773 -0.00027 -0.00165 0.00134 A7 0.00006 0.00197 -0.00020 0.00141 -0.00013 D1 0.00043 -0.00173 0.00051 -0.00102 -0.00073 D2 0.00050 0.00040 0.00105 0.00006 -0.00079 D3 0.00006 0.00197 -0.00020 0.00141 -0.00013 A5 A6 A7 D1 D2 A5 0.02186 A6 -0.00395 0.00522 A7 0.00108 -0.00016 0.01531 D1 -0.00175 -0.00035 0.00027 0.01571 D2 0.00015 -0.00056 -0.00007 0.00026 0.00235 D3 0.00108 -0.00016 -0.00026 0.00027 -0.00007 D3 D3 0.01531 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00997 0.01450 0.01651 0.02974 Eigenvalues --- 0.04443 0.10060 0.14433 0.48088 0.55362 Eigenvalues --- 0.55421 0.55826 RFO step: Lambda=-7.75643184D-04 EMin= 2.19068776D-03 Quartic linear search produced a step of 0.41774. Iteration 1 RMS(Cart)= 0.06469984 RMS(Int)= 0.01570250 Iteration 2 RMS(Cart)= 0.01609286 RMS(Int)= 0.00226754 Iteration 3 RMS(Cart)= 0.00052012 RMS(Int)= 0.00218272 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00218272 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82868 -0.00242 0.00037 -0.00598 -0.00548 1.82320 R2 1.84080 -0.00172 0.00191 -0.00342 -0.00164 1.83917 R3 3.68836 0.00173 -0.03513 0.02149 -0.01217 3.67619 R4 4.74702 -0.00140 0.05965 -0.00934 0.04832 4.79533 R5 1.83533 -0.00358 -0.00174 -0.00945 -0.00890 1.82643 R6 1.82884 -0.00187 0.00010 -0.00453 -0.00443 1.82440 A1 1.79822 0.00486 0.00969 0.03751 0.04688 1.84510 A2 2.61246 0.00123 -0.00298 0.02364 0.02696 2.63942 A3 1.82583 0.00314 0.00632 0.03706 0.04251 1.86834 A4 2.91983 0.00076 -0.00115 0.07428 0.06892 2.98875 A5 3.81996 0.00275 0.07406 0.01954 0.09448 3.91444 A6 2.87359 0.00050 -0.02933 0.05908 0.02752 2.90111 A7 3.04062 -0.00058 -0.01643 -0.04245 -0.05889 2.98174 D1 1.52331 -0.00026 0.01368 -0.01989 -0.00612 1.51719 D2 1.23139 -0.00063 -0.03622 -0.22472 -0.26180 0.96959 D3 3.04062 -0.00058 -0.01643 -0.04245 -0.05889 2.98174 Item Value Threshold Converged? Maximum Force 0.004857 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.149463 0.001800 NO RMS Displacement 0.080243 0.001200 NO Predicted change in Energy=-4.882262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.212190 0.780314 0.064506 2 1 0 2.174952 0.841806 0.076450 3 1 0 0.889248 1.698371 0.073807 4 8 0 0.512250 3.581608 -0.235543 5 1 0 0.226943 3.835521 -1.123380 6 1 0 0.395595 4.354501 0.331104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964797 0.000000 3 H 0.973245 1.544909 0.000000 4 O 2.902962 3.220005 1.945355 0.000000 5 H 3.422875 3.767846 2.537581 0.966503 0.000000 6 H 3.675964 3.945882 2.713839 0.965433 1.553483 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.544172 0.049000 -0.086924 2 1 0 1.757226 -0.382803 0.749131 3 1 0 0.579018 -0.028562 -0.185259 4 8 0 -1.356273 -0.020220 0.012186 5 1 0 -1.774821 0.822842 0.231714 6 1 0 -2.064616 -0.641720 -0.197687 --------------------------------------------------------------------- Rotational constants (GHZ): 244.0976818 6.3782085 6.3387659 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4098808390 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.19D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993890 0.110347 -0.000913 -0.002196 Ang= 12.67 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.876882213 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000981527 0.000502489 0.000359694 2 1 -0.000861909 0.000628257 -0.000008274 3 1 0.001989062 -0.001194813 -0.000270863 4 8 0.000383554 0.000487777 -0.001144407 5 1 0.000012116 0.000147376 0.001611081 6 1 -0.000541296 -0.000571086 -0.000547231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989062 RMS 0.000855408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657003 RMS 0.000775807 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -5.25D-04 DEPred=-4.88D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.4270D+00 9.3574D-01 Trust test= 1.08D+00 RLast= 3.12D-01 DXMaxT set to 9.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55316 R2 -0.00130 0.55597 R3 -0.00071 0.00181 0.03383 R4 -0.00022 -0.00292 0.00037 0.02112 R5 -0.01255 -0.01288 0.00082 0.00129 0.52557 R6 -0.00321 -0.00282 -0.00066 0.00056 -0.01117 A1 0.01551 0.01913 0.01087 -0.01444 0.02200 A2 0.00655 0.00728 -0.00276 0.00413 0.00428 A3 0.00909 0.01019 0.00772 -0.00807 0.02165 A4 -0.00115 -0.00339 0.00242 -0.00242 0.00332 A5 0.00281 0.00072 0.00807 -0.01102 -0.00352 A6 -0.00348 -0.00446 0.00219 -0.00112 0.00300 A7 -0.00046 0.00084 -0.00090 0.00093 -0.00255 D1 -0.00001 -0.00008 -0.00015 0.00007 -0.00031 D2 0.00039 0.00102 -0.00135 0.00117 -0.00010 D3 -0.00046 0.00084 -0.00090 0.00093 -0.00255 R6 A1 A2 A3 A4 R6 0.55108 A1 0.01201 0.16197 A2 0.00669 -0.02545 0.13053 A3 0.00962 -0.02007 -0.02339 0.13560 A4 -0.00053 -0.00070 0.00087 0.00149 0.00417 A5 -0.00010 0.02326 -0.00309 0.00963 0.00030 A6 -0.00155 -0.00543 0.00296 -0.00031 0.00155 A7 -0.00067 0.00481 0.00124 0.00303 0.00001 D1 -0.00004 -0.00073 0.00177 -0.00044 -0.00065 D2 0.00005 0.00098 0.00240 0.00041 -0.00071 D3 -0.00067 0.00481 0.00124 0.00303 0.00001 A5 A6 A7 D1 D2 A5 0.02356 A6 -0.00238 0.00444 A7 0.00260 -0.00062 0.01510 D1 -0.00110 -0.00066 0.00009 0.01559 D2 0.00063 -0.00086 -0.00026 0.00014 0.00224 D3 0.00260 -0.00062 -0.00047 0.00009 -0.00026 D3 D3 0.01510 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00917 0.01485 0.01628 0.02965 Eigenvalues --- 0.04094 0.12252 0.15893 0.47146 0.55218 Eigenvalues --- 0.55498 0.55895 RFO step: Lambda=-1.55417788D-04 EMin= 1.85415715D-03 Quartic linear search produced a step of 0.20041. Iteration 1 RMS(Cart)= 0.04255992 RMS(Int)= 0.00504229 Iteration 2 RMS(Cart)= 0.00547350 RMS(Int)= 0.00146183 Iteration 3 RMS(Cart)= 0.00004807 RMS(Int)= 0.00146005 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00146005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82320 -0.00085 -0.00110 -0.00078 -0.00184 1.82137 R2 1.83917 -0.00166 -0.00033 -0.00174 -0.00210 1.83706 R3 3.67619 -0.00008 -0.00244 -0.02674 -0.02856 3.64763 R4 4.79533 0.00015 0.00968 0.04383 0.05267 4.84800 R5 1.82643 -0.00147 -0.00178 -0.00129 -0.00209 1.82434 R6 1.82440 -0.00071 -0.00089 -0.00075 -0.00164 1.82277 A1 1.84510 -0.00118 0.00940 -0.01174 -0.00243 1.84267 A2 2.63942 0.00072 0.00540 0.00869 0.01721 2.65663 A3 1.86834 -0.00081 0.00852 -0.00862 -0.00034 1.86801 A4 2.98875 0.00032 0.01381 0.02999 0.03919 3.02793 A5 3.91444 0.00024 0.01893 0.04756 0.06673 3.98117 A6 2.90111 0.00046 0.00551 -0.00377 0.00152 2.90263 A7 2.98174 -0.00048 -0.01180 -0.04300 -0.05481 2.92693 D1 1.51719 0.00004 -0.00123 0.00681 0.00620 1.52339 D2 0.96959 -0.00026 -0.05247 -0.16271 -0.21587 0.75372 D3 2.98174 -0.00048 -0.01180 -0.04300 -0.05481 2.92693 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.080334 0.001800 NO RMS Displacement 0.047608 0.001200 NO Predicted change in Energy=-8.275121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.204048 0.793386 0.104563 2 1 0 2.165702 0.817243 0.044450 3 1 0 0.918512 1.722540 0.091086 4 8 0 0.522594 3.578441 -0.262069 5 1 0 0.232434 3.868521 -1.135943 6 1 0 0.367890 4.311990 0.344858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963826 0.000000 3 H 0.972131 1.541823 0.000000 4 O 2.890559 3.227688 1.930243 0.000000 5 H 3.455335 3.800151 2.565451 0.965399 0.000000 6 H 3.624566 3.941526 2.659480 0.964566 1.551704 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.536865 0.022927 -0.100799 2 1 0 1.774611 -0.144602 0.818098 3 1 0 0.571042 -0.079137 -0.143336 4 8 0 -1.350827 -0.011755 0.023141 5 1 0 -1.818613 0.831977 0.059034 6 1 0 -2.015340 -0.697614 -0.112533 --------------------------------------------------------------------- Rotational constants (GHZ): 244.3294745 6.4209178 6.3900867 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4986664014 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.15D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993525 0.113599 -0.000162 -0.001673 Ang= 13.05 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.876992699 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000876747 -0.000283796 0.000704028 2 1 0.000260952 0.000228927 -0.000001909 3 1 0.000619437 -0.000311832 -0.001004022 4 8 0.001006229 0.000145917 -0.000250754 5 1 -0.000371511 -0.000046038 0.000619155 6 1 -0.000638359 0.000266822 -0.000066498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006229 RMS 0.000530077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659854 RMS 0.000346401 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.10D-04 DEPred=-8.28D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.5737D+00 7.5026D-01 Trust test= 1.34D+00 RLast= 2.50D-01 DXMaxT set to 9.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56012 R2 0.00488 0.55994 R3 0.00225 0.00601 0.03413 R4 -0.00119 -0.00458 0.00035 0.02111 R5 -0.00492 -0.00604 0.00392 0.00030 0.53393 R6 0.00310 0.00290 0.00195 -0.00029 -0.00427 A1 0.01365 0.01644 0.01199 -0.01526 0.01994 A2 0.01385 0.01987 -0.00469 0.00549 0.01188 A3 0.00650 0.00668 0.00829 -0.00861 0.01883 A4 -0.00066 -0.00232 0.00216 -0.00228 0.00381 A5 -0.00373 -0.00579 0.00610 -0.01053 -0.01066 A6 -0.00089 -0.00110 0.00246 -0.00110 0.00577 A7 -0.00247 -0.00260 -0.00038 0.00056 -0.00464 D1 0.00087 0.00087 0.00005 0.00003 0.00064 D2 0.00054 0.00044 -0.00072 0.00088 0.00011 D3 -0.00247 -0.00260 -0.00038 0.00056 -0.00464 R6 A1 A2 A3 A4 R6 0.55679 A1 0.01050 0.16275 A2 0.01291 -0.02158 0.11615 A3 0.00742 -0.01973 -0.02043 0.13584 A4 -0.00012 -0.00016 -0.00080 0.00193 0.00399 A5 -0.00596 0.02461 -0.00697 0.01155 0.00015 A6 0.00073 -0.00505 0.00193 -0.00026 0.00136 A7 -0.00238 0.00377 0.00515 0.00224 0.00046 D1 0.00074 -0.00084 0.00203 -0.00063 -0.00066 D2 0.00023 0.00025 0.00509 -0.00031 -0.00045 D3 -0.00238 0.00377 0.00515 0.00224 0.00046 A5 A6 A7 D1 D2 A5 0.02939 A6 -0.00429 0.00477 A7 0.00368 -0.00034 0.01404 D1 -0.00184 -0.00045 0.00001 0.01568 D2 0.00014 -0.00037 -0.00100 0.00024 0.00195 D3 0.00368 -0.00034 -0.00153 0.00001 -0.00100 D3 D3 0.01404 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00922 0.01471 0.01696 0.03105 Eigenvalues --- 0.03795 0.12706 0.16036 0.47236 0.55461 Eigenvalues --- 0.55500 0.56977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.13136923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38953 -0.38953 Iteration 1 RMS(Cart)= 0.03763564 RMS(Int)= 0.00597107 Iteration 2 RMS(Cart)= 0.00569242 RMS(Int)= 0.00137172 Iteration 3 RMS(Cart)= 0.00003859 RMS(Int)= 0.00136962 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00136962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82137 0.00023 -0.00071 0.00010 -0.00063 1.82074 R2 1.83706 -0.00008 -0.00082 -0.00056 -0.00137 1.83569 R3 3.64763 0.00032 -0.01112 0.01305 0.00217 3.64980 R4 4.84800 -0.00005 0.02051 -0.00957 0.01061 4.85861 R5 1.82434 -0.00037 -0.00081 -0.00199 -0.00238 1.82196 R6 1.82277 0.00026 -0.00064 -0.00007 -0.00070 1.82206 A1 1.84267 -0.00031 -0.00095 0.00670 0.00578 1.84845 A2 2.65663 0.00050 0.00670 0.01919 0.02741 2.68404 A3 1.86801 -0.00036 -0.00013 0.00330 0.00312 1.87113 A4 3.02793 0.00031 0.01526 0.02941 0.03957 3.06750 A5 3.98117 -0.00042 0.02599 -0.01405 0.01199 3.99316 A6 2.90263 0.00066 0.00059 0.03179 0.03311 2.93574 A7 2.92693 -0.00042 -0.02135 -0.04610 -0.06745 2.85948 D1 1.52339 0.00011 0.00241 0.00581 0.00895 1.53233 D2 0.75372 -0.00010 -0.08409 -0.10139 -0.18607 0.56765 D3 2.92693 -0.00042 -0.02135 -0.04610 -0.06745 2.85948 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.078135 0.001800 NO RMS Displacement 0.042506 0.001200 NO Predicted change in Energy=-5.685458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.201120 0.803360 0.141866 2 1 0 2.155517 0.778876 0.012075 3 1 0 0.950040 1.740604 0.095365 4 8 0 0.537156 3.591444 -0.270948 5 1 0 0.240803 3.879893 -1.141888 6 1 0 0.326543 4.297946 0.350475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963494 0.000000 3 H 0.971407 1.544356 0.000000 4 O 2.895630 3.257259 1.931389 0.000000 5 H 3.469191 3.822835 2.571063 0.964140 0.000000 6 H 3.608397 3.980391 2.644584 0.964193 1.552181 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.537094 -0.012118 -0.105954 2 1 0 1.805781 0.126251 0.808913 3 1 0 0.569877 -0.100620 -0.088921 4 8 0 -1.355167 -0.003125 0.033410 5 1 0 -1.831565 0.816125 -0.143903 6 1 0 -1.999508 -0.719814 0.004260 --------------------------------------------------------------------- Rotational constants (GHZ): 244.8635388 6.3965978 6.3660151 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4753342378 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.13D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991596 0.129371 -0.000538 -0.000479 Ang= 14.87 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877080175 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000984233 -0.001114364 0.000677288 2 1 0.000494202 0.000491092 0.000018509 3 1 0.000330210 0.000403517 -0.000967275 4 8 0.001842138 -0.000832279 0.000635859 5 1 -0.000918116 0.000487536 -0.000303424 6 1 -0.000764200 0.000564498 -0.000060957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842138 RMS 0.000779317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834431 RMS 0.000450074 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.75D-05 DEPred=-5.69D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.5737D+00 6.5402D-01 Trust test= 1.54D+00 RLast= 2.18D-01 DXMaxT set to 9.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56559 R2 0.01537 0.57892 R3 -0.00059 0.00130 0.03532 R4 0.00103 -0.00064 -0.00074 0.02204 R5 0.00744 0.01750 -0.00278 0.00557 0.56258 R6 0.00895 0.01431 -0.00128 0.00220 0.00913 A1 0.00997 0.00721 0.01606 -0.01796 0.00986 A2 0.01218 0.02056 -0.00681 0.00628 0.00955 A3 0.00496 0.00194 0.01070 -0.01010 0.01423 A4 -0.00171 -0.00385 0.00239 -0.00256 0.00153 A5 -0.00800 -0.01471 0.00894 -0.01259 -0.02070 A6 -0.00141 -0.00153 0.00238 -0.00116 0.00464 A7 -0.00251 -0.00396 0.00065 0.00004 -0.00528 D1 0.00271 0.00466 -0.00119 0.00095 0.00507 D2 0.00210 0.00304 -0.00127 0.00140 0.00357 D3 -0.00251 -0.00396 0.00065 0.00004 -0.00528 R6 A1 A2 A3 A4 R6 0.56305 A1 0.00662 0.16398 A2 0.01068 -0.01480 0.10443 A3 0.00589 -0.02037 -0.01490 0.13450 A4 -0.00131 0.00144 -0.00210 0.00296 0.00399 A5 -0.01047 0.02666 -0.00351 0.01193 0.00127 A6 0.00008 -0.00354 0.00009 0.00083 0.00122 A7 -0.00230 0.00209 0.00908 0.00068 0.00100 D1 0.00272 -0.00205 0.00087 -0.00101 -0.00111 D2 0.00196 -0.00152 0.00593 -0.00135 -0.00059 D3 -0.00230 0.00209 0.00908 0.00068 0.00100 A5 A6 A7 D1 D2 A5 0.03236 A6 -0.00350 0.00454 A7 0.00303 0.00032 0.01280 D1 -0.00321 -0.00076 0.00017 0.01632 D2 -0.00132 -0.00032 -0.00144 0.00085 0.00226 D3 0.00303 0.00032 -0.00278 0.00017 -0.00144 D3 D3 0.01280 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00773 0.01407 0.01599 0.03064 Eigenvalues --- 0.03666 0.12891 0.16299 0.49607 0.55454 Eigenvalues --- 0.55564 0.60286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.26958982D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03473 -0.74411 -0.29062 Iteration 1 RMS(Cart)= 0.03863386 RMS(Int)= 0.02347049 Iteration 2 RMS(Cart)= 0.01437647 RMS(Int)= 0.00469968 Iteration 3 RMS(Cart)= 0.00126703 RMS(Int)= 0.00443861 Iteration 4 RMS(Cart)= 0.00000643 RMS(Int)= 0.00443860 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00443860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82074 0.00045 -0.00118 0.00113 -0.00012 1.82062 R2 1.83569 0.00054 -0.00203 0.00162 -0.00035 1.83535 R3 3.64980 -0.00011 -0.00606 0.00067 -0.00511 3.64469 R4 4.85861 0.00024 0.02628 -0.00078 0.02516 4.88376 R5 1.82196 0.00053 -0.00307 0.00229 -0.00043 1.82153 R6 1.82206 0.00054 -0.00120 0.00129 0.00009 1.82215 A1 1.84845 -0.00083 0.00527 -0.00461 0.00082 1.84927 A2 2.68404 0.00022 0.03337 0.01060 0.04494 2.72899 A3 1.87113 -0.00056 0.00313 -0.00492 -0.00198 1.86915 A4 3.06750 0.00019 0.05234 0.01130 0.04627 3.11378 A5 3.99316 -0.00061 0.03180 -0.00765 0.02434 4.01750 A6 2.93574 0.00052 0.03470 0.01452 0.05192 2.98766 A7 2.85948 -0.00038 -0.08572 -0.04163 -0.12735 2.73213 D1 1.53233 0.00026 0.01106 0.02416 0.03696 1.56929 D2 0.56765 0.00003 -0.25527 -0.02112 -0.27776 0.28989 D3 2.85948 -0.00038 -0.08572 -0.04163 -0.12735 2.73213 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.090871 0.001800 NO RMS Displacement 0.053771 0.001200 NO Predicted change in Energy=-7.700155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.199533 0.821354 0.189952 2 1 0 2.137098 0.738366 -0.015685 3 1 0 0.986922 1.763847 0.091067 4 8 0 0.565620 3.606571 -0.291958 5 1 0 0.237428 3.904439 -1.147933 6 1 0 0.284578 4.257544 0.361501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963433 0.000000 3 H 0.971223 1.544639 0.000000 4 O 2.896811 3.282144 1.928687 0.000000 5 H 3.495854 3.861962 2.584375 0.963913 0.000000 6 H 3.560052 3.994836 2.604793 0.964240 1.550901 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.534561 -0.044867 -0.101101 2 1 0 1.835121 0.357450 0.721096 3 1 0 0.566285 -0.087893 -0.038927 4 8 0 -1.358001 0.011418 0.045300 5 1 0 -1.863523 0.746458 -0.319793 6 1 0 -1.950364 -0.748427 0.084032 --------------------------------------------------------------------- Rotational constants (GHZ): 243.1421239 6.3979330 6.3575229 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4726592247 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.10D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993623 0.112744 -0.000744 -0.001161 Ang= 12.95 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877197103 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000730705 -0.001202900 0.000718426 2 1 0.000600853 0.000355949 0.000009815 3 1 -0.000171273 0.000654023 -0.001053896 4 8 0.002165424 -0.000695657 0.000791115 5 1 -0.001093661 0.000361961 -0.000514278 6 1 -0.000770637 0.000526624 0.000048817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165424 RMS 0.000843823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888698 RMS 0.000490891 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.17D-04 DEPred=-7.70D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.5737D+00 1.0352D+00 Trust test= 1.52D+00 RLast= 3.45D-01 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56622 R2 0.01814 0.58828 R3 -0.00150 -0.00070 0.03549 R4 0.00122 -0.00049 -0.00077 0.02215 R5 0.01029 0.02756 -0.00530 0.00597 0.57340 R6 0.00956 0.01724 -0.00237 0.00246 0.01212 A1 0.01044 0.00715 0.01725 -0.01862 0.00993 A2 0.01030 0.01764 -0.00770 0.00682 0.00561 A3 0.00608 0.00366 0.01154 -0.01067 0.01640 A4 -0.00230 -0.00566 0.00269 -0.00256 -0.00046 A5 -0.00859 -0.01756 0.00995 -0.01280 -0.02357 A6 -0.00186 -0.00226 0.00225 -0.00109 0.00364 A7 -0.00195 -0.00330 0.00110 -0.00019 -0.00429 D1 0.00336 0.00724 -0.00191 0.00105 0.00775 D2 0.00257 0.00440 -0.00146 0.00140 0.00510 D3 -0.00195 -0.00330 0.00110 -0.00019 -0.00429 R6 A1 A2 A3 A4 R6 0.56362 A1 0.00724 0.16308 A2 0.00836 -0.01186 0.09999 A3 0.00725 -0.02181 -0.01199 0.13289 A4 -0.00195 0.00161 -0.00183 0.00282 0.00433 A5 -0.01101 0.02597 -0.00127 0.01056 0.00190 A6 -0.00048 -0.00281 -0.00085 0.00150 0.00130 A7 -0.00158 0.00105 0.01085 -0.00045 0.00098 D1 0.00336 -0.00170 -0.00058 -0.00011 -0.00165 D2 0.00249 -0.00178 0.00590 -0.00137 -0.00083 D3 -0.00158 0.00105 0.01085 -0.00045 0.00098 A5 A6 A7 D1 D2 A5 0.03289 A6 -0.00298 0.00435 A7 0.00233 0.00071 0.01211 D1 -0.00383 -0.00110 0.00060 0.01696 D2 -0.00184 -0.00035 -0.00149 0.00127 0.00243 D3 0.00233 0.00071 -0.00346 0.00060 -0.00149 D3 D3 0.01211 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00647 0.01329 0.01668 0.03038 Eigenvalues --- 0.03560 0.12796 0.16203 0.50032 0.55475 Eigenvalues --- 0.55628 0.61825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.64288305D-05. DidBck=F Rises=F En-DIIS coefs: 0.83007 0.00000 0.00000 0.16993 Iteration 1 RMS(Cart)= 0.01095812 RMS(Int)= 0.33255469 Iteration 2 RMS(Cart)= 0.00912828 RMS(Int)= 0.32026435 Iteration 3 RMS(Cart)= 0.00792272 RMS(Int)= 0.30890710 Iteration 4 RMS(Cart)= 0.00696612 RMS(Int)= 0.29825917 Iteration 5 RMS(Cart)= 0.00621955 RMS(Int)= 0.28809692 Iteration 6 RMS(Cart)= 0.00564969 RMS(Int)= 0.27813340 Iteration 7 RMS(Cart)= 0.00520462 RMS(Int)= 0.26795287 Iteration 8 RMS(Cart)= 0.00484990 RMS(Int)= 0.25651654 Iteration 9 RMS(Cart)= 0.00456149 RMS(Int)= 0.23581920 Iteration 10 RMS(Cart)= 0.00431623 RMS(Int)= 0.60384540 Iteration 11 RMS(Cart)= 0.05458381 RMS(Int)= 0.56231877 Iteration 12 RMS(Cart)= 0.05780737 RMS(Int)= 0.50766211 Iteration 13 RMS(Cart)= 0.01829810 RMS(Int)= 0.46662526 Iteration 14 RMS(Cart)= 0.02472996 RMS(Int)= 0.42405193 Iteration 15 RMS(Cart)= 0.03337909 RMS(Int)= 0.38391977 Iteration 16 RMS(Cart)= 0.03608623 RMS(Int)= 0.34476637 Iteration 17 RMS(Cart)= 0.01676792 RMS(Int)= 0.30072176 Iteration 18 RMS(Cart)= 0.01918863 RMS(Int)= 0.25933621 Iteration 19 RMS(Cart)= 0.01789770 RMS(Int)= 0.21909538 Iteration 20 RMS(Cart)= 0.01770341 RMS(Int)= 0.18047077 Iteration 21 RMS(Cart)= 0.01546495 RMS(Int)= 0.14435465 Iteration 22 RMS(Cart)= 0.01234951 RMS(Int)= 0.11468919 Iteration 23 RMS(Cart)= 0.00798708 RMS(Int)= 0.09522748 Iteration 24 RMS(Cart)= 0.00417137 RMS(Int)= 0.08531785 Iteration 25 RMS(Cart)= 0.00238767 RMS(Int)= 0.07969080 Iteration 26 RMS(Cart)= 0.00175001 RMS(Int)= 0.07553810 Iteration 27 RMS(Cart)= 0.00147449 RMS(Int)= 0.07200745 Iteration 28 RMS(Cart)= 0.00132464 RMS(Int)= 0.06881313 Iteration 29 RMS(Cart)= 0.00122903 RMS(Int)= 0.06583832 Iteration 30 RMS(Cart)= 0.00114826 RMS(Int)= 0.06308309 Iteration 31 RMS(Cart)= 0.00099683 RMS(Int)= 0.06087272 Iteration 32 RMS(Cart)= 0.00088119 RMS(Int)= 0.05904431 Iteration 33 RMS(Cart)= 0.00078838 RMS(Int)= 0.05750123 Iteration 34 RMS(Cart)= 0.00071162 RMS(Int)= 0.05617968 Iteration 35 RMS(Cart)= 0.00064687 RMS(Int)= 0.05503473 Iteration 36 RMS(Cart)= 0.00059145 RMS(Int)= 0.05403329 Iteration 37 RMS(Cart)= 0.00054346 RMS(Int)= 0.05315020 Iteration 38 RMS(Cart)= 0.00050153 RMS(Int)= 0.05236581 Iteration 39 RMS(Cart)= 0.00046459 RMS(Int)= 0.05166446 Iteration 40 RMS(Cart)= 0.00043182 RMS(Int)= 0.05103338 Iteration 41 RMS(Cart)= 0.00040259 RMS(Int)= 0.05046193 Iteration 42 RMS(Cart)= 0.00037638 RMS(Int)= 0.04994097 Iteration 43 RMS(Cart)= 0.00035275 RMS(Int)= 0.04946228 Iteration 44 RMS(Cart)= 0.00033135 RMS(Int)= 0.04901786 Iteration 45 RMS(Cart)= 0.00031187 RMS(Int)= 0.04859860 New curvilinear step failed, DQL= 3.14D+00 SP=-9.79D-01. ITry= 1 IFail=1 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01004675 RMS(Int)= 0.29520029 Iteration 2 RMS(Cart)= 0.00847291 RMS(Int)= 0.28340031 Iteration 3 RMS(Cart)= 0.00735187 RMS(Int)= 0.27256597 Iteration 4 RMS(Cart)= 0.00651711 RMS(Int)= 0.26244919 Iteration 5 RMS(Cart)= 0.00588611 RMS(Int)= 0.25285568 Iteration 6 RMS(Cart)= 0.00539831 RMS(Int)= 0.24362317 Iteration 7 RMS(Cart)= 0.00501417 RMS(Int)= 0.23459372 Iteration 8 RMS(Cart)= 0.00470687 RMS(Int)= 0.22557366 Iteration 9 RMS(Cart)= 0.00445759 RMS(Int)= 0.21623562 Iteration 10 RMS(Cart)= 0.00425244 RMS(Int)= 0.20571811 Iteration 11 RMS(Cart)= 0.00407989 RMS(Int)= 0.18828310 Iteration 12 RMS(Cart)= 0.00391963 RMS(Int)= 0.63025888 Iteration 13 RMS(Cart)= 0.05141232 RMS(Int)= 0.59540062 Iteration 14 RMS(Cart)= 0.02997606 RMS(Int)= 0.54409147 Iteration 15 RMS(Cart)= 0.01188089 RMS(Int)= 0.50271045 Iteration 16 RMS(Cart)= 0.01625488 RMS(Int)= 0.46009668 Iteration 17 RMS(Cart)= 0.02187143 RMS(Int)= 0.41914132 Iteration 18 RMS(Cart)= 0.02875826 RMS(Int)= 0.37982559 Iteration 19 RMS(Cart)= 0.02334469 RMS(Int)= 0.33846304 Iteration 20 RMS(Cart)= 0.02008502 RMS(Int)= 0.29450811 Iteration 21 RMS(Cart)= 0.01625672 RMS(Int)= 0.25168933 Iteration 22 RMS(Cart)= 0.01745638 RMS(Int)= 0.21112050 Iteration 23 RMS(Cart)= 0.01503192 RMS(Int)= 0.17256408 Iteration 24 RMS(Cart)= 0.01232881 RMS(Int)= 0.13928722 Iteration 25 RMS(Cart)= 0.00857418 RMS(Int)= 0.11457119 Iteration 26 RMS(Cart)= 0.00491704 RMS(Int)= 0.10004072 Iteration 27 RMS(Cart)= 0.00266400 RMS(Int)= 0.09208205 Iteration 28 RMS(Cart)= 0.00175664 RMS(Int)= 0.08672080 Iteration 29 RMS(Cart)= 0.00139202 RMS(Int)= 0.08235950 Iteration 30 RMS(Cart)= 0.00120925 RMS(Int)= 0.07846951 Iteration 31 RMS(Cart)= 0.00109873 RMS(Int)= 0.07484479 Iteration 32 RMS(Cart)= 0.00102256 RMS(Int)= 0.07138944 Iteration 33 RMS(Cart)= 0.00096531 RMS(Int)= 0.06805249 Iteration 34 RMS(Cart)= 0.00091960 RMS(Int)= 0.06480392 Iteration 35 RMS(Cart)= 0.00088157 RMS(Int)= 0.06162421 Iteration 36 RMS(Cart)= 0.00084903 RMS(Int)= 0.05849882 Iteration 37 RMS(Cart)= 0.00076583 RMS(Int)= 0.05580211 Iteration 38 RMS(Cart)= 0.00068227 RMS(Int)= 0.05353151 Iteration 39 RMS(Cart)= 0.00061290 RMS(Int)= 0.05158458 Iteration 40 RMS(Cart)= 0.00055432 RMS(Int)= 0.04988691 Iteration 41 RMS(Cart)= 0.00050420 RMS(Int)= 0.04837912 Iteration 42 RMS(Cart)= 0.00046078 RMS(Int)= 0.04700557 Iteration 43 RMS(Cart)= 0.00042268 RMS(Int)= 0.04569296 Iteration 44 RMS(Cart)= 0.00038862 RMS(Int)= 0.04424495 New curvilinear step failed, DQL= 3.14D+00 SP=-9.84D-01. ITry= 2 IFail=1 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00927558 RMS(Int)= 0.25773346 Iteration 2 RMS(Cart)= 0.00795331 RMS(Int)= 0.24619098 Iteration 3 RMS(Cart)= 0.00699446 RMS(Int)= 0.23553590 Iteration 4 RMS(Cart)= 0.00627643 RMS(Int)= 0.22557243 Iteration 5 RMS(Cart)= 0.00572647 RMS(Int)= 0.21615519 Iteration 6 RMS(Cart)= 0.00529747 RMS(Int)= 0.20717109 Iteration 7 RMS(Cart)= 0.00495781 RMS(Int)= 0.19852726 Iteration 8 RMS(Cart)= 0.00468559 RMS(Int)= 0.19014185 Iteration 9 RMS(Cart)= 0.00446521 RMS(Int)= 0.18193505 Iteration 10 RMS(Cart)= 0.00428532 RMS(Int)= 0.17381725 Iteration 11 RMS(Cart)= 0.00413743 RMS(Int)= 0.16566719 Iteration 12 RMS(Cart)= 0.00401503 RMS(Int)= 0.15727796 Iteration 13 RMS(Cart)= 0.00391290 RMS(Int)= 0.14817138 Iteration 14 RMS(Cart)= 0.00354808 RMS(Int)= 0.13709541 Iteration 15 RMS(Cart)= 0.00318716 RMS(Int)= 0.10092682 Iteration 16 RMS(Cart)= 0.04103039 RMS(Int)= 0.04770917 Iteration 17 RMS(Cart)= 0.00032132 RMS(Int)= 0.72693030 Iteration 18 RMS(Cart)= 0.00314781 RMS(Int)= 0.72564796 Iteration 19 RMS(Cart)= 0.00024335 RMS(Int)= 0.68211987 Iteration 20 RMS(Cart)= 0.00086051 RMS(Int)= 0.66883683 New curvilinear step failed, DQL= 3.13D+00 SP=-9.92D-01. ITry= 3 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00909631 RMS(Int)= 0.21931410 Iteration 2 RMS(Cart)= 0.00795808 RMS(Int)= 0.20717493 Iteration 3 RMS(Cart)= 0.00711721 RMS(Int)= 0.19586877 Iteration 4 RMS(Cart)= 0.00647966 RMS(Int)= 0.18524819 Iteration 5 RMS(Cart)= 0.00598571 RMS(Int)= 0.17520627 Iteration 6 RMS(Cart)= 0.00559609 RMS(Int)= 0.16566281 Iteration 7 RMS(Cart)= 0.00528414 RMS(Int)= 0.15655582 Iteration 8 RMS(Cart)= 0.00503130 RMS(Int)= 0.14783613 Iteration 9 RMS(Cart)= 0.00462805 RMS(Int)= 0.13967934 Iteration 10 RMS(Cart)= 0.00400125 RMS(Int)= 0.13230299 Iteration 11 RMS(Cart)= 0.00350400 RMS(Int)= 0.12552485 Iteration 12 RMS(Cart)= 0.00309976 RMS(Int)= 0.11921466 Iteration 13 RMS(Cart)= 0.00276462 RMS(Int)= 0.11327550 Iteration 14 RMS(Cart)= 0.00248223 RMS(Int)= 0.10763249 Iteration 15 RMS(Cart)= 0.00224107 RMS(Int)= 0.10222545 Iteration 16 RMS(Cart)= 0.00203276 RMS(Int)= 0.09700366 Iteration 17 RMS(Cart)= 0.00185107 RMS(Int)= 0.09192166 Iteration 18 RMS(Cart)= 0.00169127 RMS(Int)= 0.08693499 Iteration 19 RMS(Cart)= 0.00154970 RMS(Int)= 0.08199473 Iteration 20 RMS(Cart)= 0.00142349 RMS(Int)= 0.07703786 Iteration 21 RMS(Cart)= 0.00131030 RMS(Int)= 0.07196574 Iteration 22 RMS(Cart)= 0.00120827 RMS(Int)= 0.06658111 Iteration 23 RMS(Cart)= 0.00111581 RMS(Int)= 0.06031594 Iteration 24 RMS(Cart)= 0.00103145 RMS(Int)= 0.04920449 Iteration 25 RMS(Cart)= 0.00077696 RMS(Int)= 0.74040982 Iteration 26 RMS(Cart)= 0.01389593 RMS(Int)= 0.73214017 Iteration 27 RMS(Cart)= 0.00175493 RMS(Int)= 0.68205401 Iteration 28 RMS(Cart)= 0.00128184 RMS(Int)= 0.64967734 Iteration 29 RMS(Cart)= 0.00236154 RMS(Int)= 0.60871516 Iteration 30 RMS(Cart)= 0.00343349 RMS(Int)= 0.56903660 Iteration 31 RMS(Cart)= 0.00492074 RMS(Int)= 0.52890275 Iteration 32 RMS(Cart)= 0.00691104 RMS(Int)= 0.48923018 Iteration 33 RMS(Cart)= 0.00970669 RMS(Int)= 0.45028735 Iteration 34 RMS(Cart)= 0.01356203 RMS(Int)= 0.41220228 Iteration 35 RMS(Cart)= 0.01727872 RMS(Int)= 0.37411685 Iteration 36 RMS(Cart)= 0.01175087 RMS(Int)= 0.33093894 Iteration 37 RMS(Cart)= 0.01065332 RMS(Int)= 0.28387117 Iteration 38 RMS(Cart)= 0.01316187 RMS(Int)= 0.23965306 Iteration 39 RMS(Cart)= 0.01181553 RMS(Int)= 0.19766638 Iteration 40 RMS(Cart)= 0.00972788 RMS(Int)= 0.15853516 Iteration 41 RMS(Cart)= 0.00743542 RMS(Int)= 0.12334004 Iteration 42 RMS(Cart)= 0.00527008 RMS(Int)= 0.09361973 Iteration 43 RMS(Cart)= 0.00342456 RMS(Int)= 0.07110219 Iteration 44 RMS(Cart)= 0.00202617 RMS(Int)= 0.05632872 Iteration 45 RMS(Cart)= 0.00116023 RMS(Int)= 0.04739211 Iteration 46 RMS(Cart)= 0.00064975 RMS(Int)= 0.04280054 Iteration 47 RMS(Cart)= 0.00043119 RMS(Int)= 0.03997222 Iteration 48 RMS(Cart)= 0.00032835 RMS(Int)= 0.03791561 Iteration 49 RMS(Cart)= 0.00026863 RMS(Int)= 0.03629069 Iteration 50 RMS(Cart)= 0.00022912 RMS(Int)= 0.03494458 Iteration 51 RMS(Cart)= 0.00020064 RMS(Int)= 0.03379594 Iteration 52 RMS(Cart)= 0.00017887 RMS(Int)= 0.03279600 Iteration 53 RMS(Cart)= 0.00016154 RMS(Int)= 0.03191296 Iteration 54 RMS(Cart)= 0.00014732 RMS(Int)= 0.03112471 Iteration 55 RMS(Cart)= 0.00013538 RMS(Int)= 0.03041513 Iteration 56 RMS(Cart)= 0.00012517 RMS(Int)= 0.02977202 Iteration 57 RMS(Cart)= 0.00011633 RMS(Int)= 0.02918589 Iteration 58 RMS(Cart)= 0.00010858 RMS(Int)= 0.02864915 Iteration 59 RMS(Cart)= 0.00010171 RMS(Int)= 0.02815564 Iteration 60 RMS(Cart)= 0.00009560 RMS(Int)= 0.02770027 Iteration 61 RMS(Cart)= 0.00009010 RMS(Int)= 0.02727877 Iteration 62 RMS(Cart)= 0.00008513 RMS(Int)= 0.02688754 Iteration 63 RMS(Cart)= 0.00008061 RMS(Int)= 0.02652348 Iteration 64 RMS(Cart)= 0.00007649 RMS(Int)= 0.02618393 Iteration 65 RMS(Cart)= 0.00007271 RMS(Int)= 0.02586659 Iteration 66 RMS(Cart)= 0.00006924 RMS(Int)= 0.02556942 Iteration 67 RMS(Cart)= 0.00006606 RMS(Int)= 0.02529065 Iteration 68 RMS(Cart)= 0.00006310 RMS(Int)= 0.02502871 Iteration 69 RMS(Cart)= 0.00006035 RMS(Int)= 0.02478220 Iteration 70 RMS(Cart)= 0.00005780 RMS(Int)= 0.02454987 Iteration 71 RMS(Cart)= 0.00005543 RMS(Int)= 0.02433062 Iteration 72 RMS(Cart)= 0.00005320 RMS(Int)= 0.02412344 Iteration 73 RMS(Cart)= 0.00005113 RMS(Int)= 0.02392742 Iteration 74 RMS(Cart)= 0.00004918 RMS(Int)= 0.02374176 Iteration 75 RMS(Cart)= 0.00004734 RMS(Int)= 0.02356570 Iteration 76 RMS(Cart)= 0.00004562 RMS(Int)= 0.02339858 Iteration 77 RMS(Cart)= 0.00004400 RMS(Int)= 0.02323979 Iteration 78 RMS(Cart)= 0.00004246 RMS(Int)= 0.02308876 Iteration 79 RMS(Cart)= 0.00004101 RMS(Int)= 0.02294499 Iteration 80 RMS(Cart)= 0.00003964 RMS(Int)= 0.02280800 Iteration 81 RMS(Cart)= 0.00003834 RMS(Int)= 0.02267736 Iteration 82 RMS(Cart)= 0.00003711 RMS(Int)= 0.02255267 Iteration 83 RMS(Cart)= 0.00003594 RMS(Int)= 0.02243357 Iteration 84 RMS(Cart)= 0.00003483 RMS(Int)= 0.02231973 Iteration 85 RMS(Cart)= 0.00003377 RMS(Int)= 0.02221081 Iteration 86 RMS(Cart)= 0.00003276 RMS(Int)= 0.02210655 Iteration 87 RMS(Cart)= 0.00003180 RMS(Int)= 0.02200666 Iteration 88 RMS(Cart)= 0.00003089 RMS(Int)= 0.02191089 Iteration 89 RMS(Cart)= 0.00003001 RMS(Int)= 0.02181902 Iteration 90 RMS(Cart)= 0.00002917 RMS(Int)= 0.02173082 Iteration 91 RMS(Cart)= 0.00002837 RMS(Int)= 0.02164610 Iteration 92 RMS(Cart)= 0.00002760 RMS(Int)= 0.02156465 Iteration 93 RMS(Cart)= 0.00002687 RMS(Int)= 0.02148631 Iteration 94 RMS(Cart)= 0.00002616 RMS(Int)= 0.02141090 Iteration 95 RMS(Cart)= 0.00002548 RMS(Int)= 0.02133826 Iteration 96 RMS(Cart)= 0.00002483 RMS(Int)= 0.02126825 Iteration 97 RMS(Cart)= 0.00002421 RMS(Int)= 0.02120072 Iteration 98 RMS(Cart)= 0.00002361 RMS(Int)= 0.02113554 Iteration 99 RMS(Cart)= 0.00002303 RMS(Int)= 0.02107257 Iteration100 RMS(Cart)= 0.00002247 RMS(Int)= 0.02101170 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01036332 RMS(Int)= 0.17848300 Iteration 2 RMS(Cart)= 0.00953091 RMS(Int)= 0.16292309 Iteration 3 RMS(Cart)= 0.00904970 RMS(Int)= 0.14758086 Iteration 4 RMS(Cart)= 0.00885521 RMS(Int)= 0.13219638 Iteration 5 RMS(Cart)= 0.00798032 RMS(Int)= 0.11763945 Iteration 6 RMS(Cart)= 0.00677000 RMS(Int)= 0.10413624 Iteration 7 RMS(Cart)= 0.00594940 RMS(Int)= 0.09091498 Iteration 8 RMS(Cart)= 0.00542390 RMS(Int)= 0.07715706 Iteration 9 RMS(Cart)= 0.00516085 RMS(Int)= 0.06170046 Iteration 10 RMS(Cart)= 0.00515874 RMS(Int)= 0.04258870 Iteration 11 RMS(Cart)= 0.00496888 RMS(Int)= 0.02442184 Iteration 12 RMS(Cart)= 0.00470484 RMS(Int)= 0.01380345 Iteration 13 RMS(Cart)= 0.00313547 RMS(Int)= 0.01256554 Iteration 14 RMS(Cart)= 0.00032777 RMS(Int)= 0.01255436 Iteration 15 RMS(Cart)= 0.00001729 RMS(Int)= 0.01255435 Iteration 16 RMS(Cart)= 0.00000096 RMS(Int)= 0.01255435 ITry= 5 IFail=0 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82062 0.00053 0.00044 -0.00051 0.00015 1.82077 R2 1.83535 0.00089 0.00065 -0.00059 0.00028 1.83562 R3 3.64469 -0.00010 0.00535 -0.00991 -0.00133 3.64336 R4 4.88376 0.00016 -0.01503 0.07367 0.03067 4.91444 R5 1.82153 0.00082 0.00083 -0.00130 -0.00254 1.81900 R6 1.82215 0.00061 0.00038 0.00035 0.00059 1.82274 A1 1.84927 -0.00064 -0.00071 0.00761 0.00381 1.85308 A2 2.72899 0.00010 -0.01522 0.20467 0.09631 2.82530 A3 1.86915 -0.00036 -0.00014 -0.00463 -0.00456 1.86459 A4 3.11378 0.00012 -0.02125 0.16791 0.03101 3.14478 A5 4.01750 -0.00071 -0.01751 0.06920 0.02565 4.04315 A6 2.98766 0.00052 -0.01471 0.26959 0.14174 3.12940 A7 2.73213 -0.00034 0.04242 -0.57889 -0.30492 2.42722 D1 1.56929 0.00036 -0.00885 0.20009 0.11158 1.68087 D2 0.28989 0.00007 0.11550 -1.20122 -0.60563 -0.31574 D3 2.73213 -0.00034 0.04242 -0.57889 -0.30492 2.42722 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.203375 0.001800 NO RMS Displacement 0.085923 0.001200 NO Predicted change in Energy=-1.746408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.199074 0.858069 0.251572 2 1 0 2.112155 0.706230 -0.015977 3 1 0 1.011328 1.790821 0.055903 4 8 0 0.628561 3.637821 -0.343107 5 1 0 0.201125 3.949258 -1.147376 6 1 0 0.258936 4.149922 0.385928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963512 0.000000 3 H 0.971371 1.547038 0.000000 4 O 2.899336 3.301862 1.927985 0.000000 5 H 3.536722 3.930564 2.600607 0.962571 0.000000 6 H 3.426106 3.931280 2.498072 0.964553 1.547459 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.528653 -0.069284 -0.090475 2 1 0 1.857892 0.511838 0.603970 3 1 0 0.559486 -0.036280 -0.034022 4 8 0 -1.364632 0.036027 0.064310 5 1 0 -1.921255 0.609644 -0.472046 6 1 0 -1.808285 -0.819142 0.111424 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7617062 6.4179640 6.3665050 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4991305148 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.06D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996064 0.088578 -0.001186 -0.003031 Ang= 10.17 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877419478 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001013980 -0.001470993 0.000965709 2 1 0.000460095 0.000588824 -0.000089673 3 1 0.000379237 0.000775230 -0.001443662 4 8 0.002691347 -0.001101143 0.002266097 5 1 -0.001785871 0.000506863 -0.001814537 6 1 -0.000730829 0.000701219 0.000116066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691347 RMS 0.001266866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364257 RMS 0.000834093 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.22D-04 DEPred=-1.75D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 1.7410D+00 2.3183D+00 Trust test= 1.27D+00 RLast= 7.73D-01 DXMaxT set to 1.74D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56484 R2 0.01534 0.58328 R3 -0.00113 -0.00006 0.03541 R4 0.00093 -0.00114 -0.00069 0.02209 R5 0.01014 0.03007 -0.00575 0.00571 0.58528 R6 0.00779 0.01427 -0.00200 0.00203 0.01451 A1 0.01216 0.00937 0.01701 -0.01815 0.00485 A2 0.01234 0.02059 -0.00804 0.00735 0.00088 A3 0.00718 0.00651 0.01113 -0.01049 0.01918 A4 -0.00153 -0.00481 0.00261 -0.00234 -0.00334 A5 -0.00609 -0.01428 0.00959 -0.01212 -0.03083 A6 -0.00229 -0.00268 0.00228 -0.00122 0.00554 A7 -0.00105 -0.00115 0.00080 -0.00003 -0.00279 D1 0.00222 0.00520 -0.00165 0.00079 0.00869 D2 0.00246 0.00408 -0.00142 0.00138 0.00469 D3 -0.00105 -0.00115 0.00080 -0.00003 -0.00279 R6 A1 A2 A3 A4 R6 0.56193 A1 0.00829 0.16328 A2 0.00989 -0.01220 0.09905 A3 0.00922 -0.02434 -0.01470 0.13262 A4 -0.00162 0.00198 -0.00173 0.00155 0.00464 A5 -0.00945 0.02620 -0.00181 0.00689 0.00239 A6 -0.00061 -0.00313 -0.00101 0.00229 0.00105 A7 -0.00013 -0.00068 0.00896 -0.00084 0.00014 D1 0.00214 -0.00076 0.00065 0.00103 -0.00129 D2 0.00227 -0.00147 0.00623 -0.00138 -0.00067 D3 -0.00013 -0.00068 0.00896 -0.00084 0.00014 A5 A6 A7 D1 D2 A5 0.03314 A6 -0.00342 0.00453 A7 -0.00017 0.00122 0.01170 D1 -0.00245 -0.00129 0.00146 0.01612 D2 -0.00139 -0.00045 -0.00147 0.00114 0.00243 D3 -0.00017 0.00122 -0.00388 0.00146 -0.00147 D3 D3 0.01170 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00624 0.01423 0.01649 0.03036 Eigenvalues --- 0.03166 0.12702 0.16300 0.51030 0.55486 Eigenvalues --- 0.55688 0.61211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.65668491D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.71479 0.00000 0.00076 0.00289 0.28157 Iteration 1 RMS(Cart)= 0.01005906 RMS(Int)= 0.54428895 Iteration 2 RMS(Cart)= 0.09264759 RMS(Int)= 0.47838437 Iteration 3 RMS(Cart)= 0.08463981 RMS(Int)= 0.43060544 Iteration 4 RMS(Cart)= 0.06136584 RMS(Int)= 0.39384538 Iteration 5 RMS(Cart)= 0.02526552 RMS(Int)= 0.35772899 Iteration 6 RMS(Cart)= 0.01687046 RMS(Int)= 0.32218818 Iteration 7 RMS(Cart)= 0.01046187 RMS(Int)= 0.28799784 Iteration 8 RMS(Cart)= 0.00638352 RMS(Int)= 0.25537592 Iteration 9 RMS(Cart)= 0.00708276 RMS(Int)= 0.22417207 Iteration 10 RMS(Cart)= 0.01031858 RMS(Int)= 0.19412929 Iteration 11 RMS(Cart)= 0.01245931 RMS(Int)= 0.16518718 Iteration 12 RMS(Cart)= 0.01554536 RMS(Int)= 0.14097392 Iteration 13 RMS(Cart)= 0.01005404 RMS(Int)= 0.12708721 Iteration 14 RMS(Cart)= 0.00386773 RMS(Int)= 0.12247746 Iteration 15 RMS(Cart)= 0.00258879 RMS(Int)= 0.11939940 Iteration 16 RMS(Cart)= 0.00215416 RMS(Int)= 0.11684347 Iteration 17 RMS(Cart)= 0.00196619 RMS(Int)= 0.11452011 Iteration 18 RMS(Cart)= 0.00187073 RMS(Int)= 0.11232512 Iteration 19 RMS(Cart)= 0.00181929 RMS(Int)= 0.11021180 Iteration 20 RMS(Cart)= 0.00179267 RMS(Int)= 0.10815561 Iteration 21 RMS(Cart)= 0.00178206 RMS(Int)= 0.10614188 Iteration 22 RMS(Cart)= 0.00178313 RMS(Int)= 0.10416014 Iteration 23 RMS(Cart)= 0.00179391 RMS(Int)= 0.10220065 Iteration 24 RMS(Cart)= 0.00181415 RMS(Int)= 0.10025058 Iteration 25 RMS(Cart)= 0.00184548 RMS(Int)= 0.09828689 Iteration 26 RMS(Cart)= 0.00189286 RMS(Int)= 0.09625499 New curvilinear step failed, DQL= 3.14D+00 SP=-9.67D-01. ITry= 1 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00919825 RMS(Int)= 0.56925373 Iteration 2 RMS(Cart)= 0.08463517 RMS(Int)= 0.51054931 Iteration 3 RMS(Cart)= 0.08327475 RMS(Int)= 0.46411110 Iteration 4 RMS(Cart)= 0.04321326 RMS(Int)= 0.42436464 Iteration 5 RMS(Cart)= 0.02372878 RMS(Int)= 0.38530150 Iteration 6 RMS(Cart)= 0.01635753 RMS(Int)= 0.34678025 Iteration 7 RMS(Cart)= 0.00993874 RMS(Int)= 0.30953581 Iteration 8 RMS(Cart)= 0.00584421 RMS(Int)= 0.27379357 Iteration 9 RMS(Cart)= 0.00810504 RMS(Int)= 0.23936121 Iteration 10 RMS(Cart)= 0.01152286 RMS(Int)= 0.20610381 Iteration 11 RMS(Cart)= 0.01353901 RMS(Int)= 0.17531152 Iteration 12 RMS(Cart)= 0.01189434 RMS(Int)= 0.15251907 Iteration 13 RMS(Cart)= 0.00361541 RMS(Int)= 0.14783376 Iteration 14 RMS(Cart)= 0.00280274 RMS(Int)= 0.14395139 Iteration 15 RMS(Cart)= 0.00231438 RMS(Int)= 0.14063624 Iteration 16 RMS(Cart)= 0.00206549 RMS(Int)= 0.13761366 Iteration 17 RMS(Cart)= 0.00193103 RMS(Int)= 0.13474501 Iteration 18 RMS(Cart)= 0.00185416 RMS(Int)= 0.13196035 Iteration 19 RMS(Cart)= 0.00180976 RMS(Int)= 0.12922028 Iteration 20 RMS(Cart)= 0.00178579 RMS(Int)= 0.12649936 Iteration 21 RMS(Cart)= 0.00177605 RMS(Int)= 0.12377815 Iteration 22 RMS(Cart)= 0.00177737 RMS(Int)= 0.12103819 Iteration 23 RMS(Cart)= 0.00178851 RMS(Int)= 0.11825699 Iteration 24 RMS(Cart)= 0.00180988 RMS(Int)= 0.11539975 Iteration 25 RMS(Cart)= 0.00184423 RMS(Int)= 0.11239812 Iteration 26 RMS(Cart)= 0.00189940 RMS(Int)= 0.10907131 New curvilinear step failed, DQL= 3.13D+00 SP=-9.74D-01. ITry= 2 IFail=1 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00835962 RMS(Int)= 0.59604308 Iteration 2 RMS(Cart)= 0.07614488 RMS(Int)= 0.54428120 Iteration 3 RMS(Cart)= 0.06688062 RMS(Int)= 0.49761056 Iteration 4 RMS(Cart)= 0.03375339 RMS(Int)= 0.45509593 Iteration 5 RMS(Cart)= 0.02172455 RMS(Int)= 0.41317213 Iteration 6 RMS(Cart)= 0.01536523 RMS(Int)= 0.37187513 Iteration 7 RMS(Cart)= 0.00924921 RMS(Int)= 0.33173277 Iteration 8 RMS(Cart)= 0.00533837 RMS(Int)= 0.29302293 Iteration 9 RMS(Cart)= 0.00891996 RMS(Int)= 0.25580778 Iteration 10 RMS(Cart)= 0.01222317 RMS(Int)= 0.22084491 Iteration 11 RMS(Cart)= 0.01225410 RMS(Int)= 0.19274245 Iteration 12 RMS(Cart)= 0.00705078 RMS(Int)= 0.17927825 Iteration 13 RMS(Cart)= 0.00331870 RMS(Int)= 0.17318707 Iteration 14 RMS(Cart)= 0.00227108 RMS(Int)= 0.16900445 Iteration 15 RMS(Cart)= 0.00192544 RMS(Int)= 0.16542159 Iteration 16 RMS(Cart)= 0.00177268 RMS(Int)= 0.16209097 Iteration 17 RMS(Cart)= 0.00169467 RMS(Int)= 0.15888085 Iteration 18 RMS(Cart)= 0.00165343 RMS(Int)= 0.15572689 Iteration 19 RMS(Cart)= 0.00163364 RMS(Int)= 0.15259036 Iteration 20 RMS(Cart)= 0.00162822 RMS(Int)= 0.14944246 Iteration 21 RMS(Cart)= 0.00163382 RMS(Int)= 0.14625586 Iteration 22 RMS(Cart)= 0.00164927 RMS(Int)= 0.14299715 Iteration 23 RMS(Cart)= 0.00169128 RMS(Int)= 0.13960858 Iteration 24 RMS(Cart)= 0.00174696 RMS(Int)= 0.13597554 Iteration 25 RMS(Cart)= 0.00182351 RMS(Int)= 0.13176528 New curvilinear step failed, DQL= 3.13D+00 SP=-9.77D-01. ITry= 3 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00718454 RMS(Int)= 0.62188040 Iteration 2 RMS(Cart)= 0.06225128 RMS(Int)= 0.57761806 Iteration 3 RMS(Cart)= 0.04424791 RMS(Int)= 0.53137843 Iteration 4 RMS(Cart)= 0.02646834 RMS(Int)= 0.48668627 Iteration 5 RMS(Cart)= 0.01895053 RMS(Int)= 0.44237259 Iteration 6 RMS(Cart)= 0.01387245 RMS(Int)= 0.39859345 Iteration 7 RMS(Cart)= 0.00844918 RMS(Int)= 0.35576213 Iteration 8 RMS(Cart)= 0.00470516 RMS(Int)= 0.31430580 Iteration 9 RMS(Cart)= 0.00905338 RMS(Int)= 0.27509047 Iteration 10 RMS(Cart)= 0.01162197 RMS(Int)= 0.24120774 Iteration 11 RMS(Cart)= 0.00870274 RMS(Int)= 0.22133057 Iteration 12 RMS(Cart)= 0.00381474 RMS(Int)= 0.21361715 Iteration 13 RMS(Cart)= 0.00239813 RMS(Int)= 0.20878432 Iteration 14 RMS(Cart)= 0.00195977 RMS(Int)= 0.20479448 Iteration 15 RMS(Cart)= 0.00177438 RMS(Int)= 0.20114135 Iteration 16 RMS(Cart)= 0.00168012 RMS(Int)= 0.19764692 Iteration 17 RMS(Cart)= 0.00162849 RMS(Int)= 0.19422848 Iteration 18 RMS(Cart)= 0.00160077 RMS(Int)= 0.19083841 Iteration 19 RMS(Cart)= 0.00158850 RMS(Int)= 0.18744291 Iteration 20 RMS(Cart)= 0.00158757 RMS(Int)= 0.18401164 Iteration 21 RMS(Cart)= 0.00159623 RMS(Int)= 0.18050963 Iteration 22 RMS(Cart)= 0.00161449 RMS(Int)= 0.17688532 Iteration 23 RMS(Cart)= 0.00164445 RMS(Int)= 0.17304169 Iteration 24 RMS(Cart)= 0.00169250 RMS(Int)= 0.16873142 New curvilinear step failed, DQL= 3.14D+00 SP=-9.82D-01. ITry= 4 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00577133 RMS(Int)= 0.63626488 Iteration 2 RMS(Cart)= 0.04868085 RMS(Int)= 0.60003482 Iteration 3 RMS(Cart)= 0.02425247 RMS(Int)= 0.55338971 Iteration 4 RMS(Cart)= 0.01875383 RMS(Int)= 0.50704025 Iteration 5 RMS(Cart)= 0.01435923 RMS(Int)= 0.46089346 Iteration 6 RMS(Cart)= 0.01058533 RMS(Int)= 0.41517581 Iteration 7 RMS(Cart)= 0.00599306 RMS(Int)= 0.37025917 Iteration 8 RMS(Cart)= 0.00457944 RMS(Int)= 0.32702386 Iteration 9 RMS(Cart)= 0.00912996 RMS(Int)= 0.28883127 Iteration 10 RMS(Cart)= 0.00847847 RMS(Int)= 0.26505286 Iteration 11 RMS(Cart)= 0.00370714 RMS(Int)= 0.25661957 Iteration 12 RMS(Cart)= 0.00228617 RMS(Int)= 0.25150478 Iteration 13 RMS(Cart)= 0.00186665 RMS(Int)= 0.24730320 Iteration 14 RMS(Cart)= 0.00169059 RMS(Int)= 0.24346342 Iteration 15 RMS(Cart)= 0.00160059 RMS(Int)= 0.23979529 Iteration 16 RMS(Cart)= 0.00155046 RMS(Int)= 0.23621108 Iteration 17 RMS(Cart)= 0.00152267 RMS(Int)= 0.23266031 Iteration 18 RMS(Cart)= 0.00150921 RMS(Int)= 0.22910686 Iteration 19 RMS(Cart)= 0.00150633 RMS(Int)= 0.22551798 Iteration 20 RMS(Cart)= 0.00151233 RMS(Int)= 0.22185533 Iteration 21 RMS(Cart)= 0.00152714 RMS(Int)= 0.21806146 Iteration 22 RMS(Cart)= 0.00155266 RMS(Int)= 0.21402598 Iteration 23 RMS(Cart)= 0.00159470 RMS(Int)= 0.20945755 New curvilinear step failed, DQL= 3.14D+00 SP=-9.85D-01. ITry= 5 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00428609 RMS(Int)= 0.12831786 New curvilinear step failed, DQL= 3.00D+00 SP=-5.56D-01. ITry= 6 IFail=1 DXMaxC= 7.77D-03 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00286619 RMS(Int)= 0.05230510 Iteration 2 RMS(Cart)= 0.00124731 RMS(Int)= 0.04503096 Iteration 3 RMS(Cart)= 0.00079393 RMS(Int)= 0.76876968 Iteration 4 RMS(Cart)= 0.03140267 RMS(Int)= 0.75162454 Iteration 5 RMS(Cart)= 0.00829334 RMS(Int)= 0.70351277 Iteration 6 RMS(Cart)= 0.01185611 RMS(Int)= 0.65551328 Iteration 7 RMS(Cart)= 0.00968971 RMS(Int)= 0.60740874 Iteration 8 RMS(Cart)= 0.00767946 RMS(Int)= 0.55906534 Iteration 9 RMS(Cart)= 0.00589470 RMS(Int)= 0.51066615 Iteration 10 RMS(Cart)= 0.00393736 RMS(Int)= 0.46255356 Iteration 11 RMS(Cart)= 0.00199380 RMS(Int)= 0.41583076 Iteration 12 RMS(Cart)= 0.00333079 RMS(Int)= 0.37616142 Iteration 13 RMS(Cart)= 0.00278495 RMS(Int)= 0.36134773 Iteration 14 RMS(Cart)= 0.00126377 RMS(Int)= 0.35603283 Iteration 15 RMS(Cart)= 0.00106946 RMS(Int)= 0.35168846 Iteration 16 RMS(Cart)= 0.00100558 RMS(Int)= 0.34768000 Iteration 17 RMS(Cart)= 0.00098103 RMS(Int)= 0.34382122 Iteration 18 RMS(Cart)= 0.00097395 RMS(Int)= 0.34002741 Iteration 19 RMS(Cart)= 0.00097670 RMS(Int)= 0.33624578 Iteration 20 RMS(Cart)= 0.00098615 RMS(Int)= 0.33243138 Iteration 21 RMS(Cart)= 0.00100113 RMS(Int)= 0.32853142 Iteration 22 RMS(Cart)= 0.00102176 RMS(Int)= 0.32446215 Iteration 23 RMS(Cart)= 0.00104971 RMS(Int)= 0.32004427 Iteration 24 RMS(Cart)= 0.00109022 RMS(Int)= 0.31469092 New curvilinear step failed, DQL= 3.14D+00 SP=-9.92D-01. ITry= 7 IFail=1 DXMaxC= 4.22D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00205972 RMS(Int)= 0.02790812 Iteration 2 RMS(Cart)= 0.00027466 RMS(Int)= 0.02759657 Iteration 3 RMS(Cart)= 0.00026686 RMS(Int)= 0.02729504 Iteration 4 RMS(Cart)= 0.00025937 RMS(Int)= 0.02700297 Iteration 5 RMS(Cart)= 0.00025217 RMS(Int)= 0.02671981 Iteration 6 RMS(Cart)= 0.00024524 RMS(Int)= 0.02644502 Iteration 7 RMS(Cart)= 0.00023855 RMS(Int)= 0.02617803 Iteration 8 RMS(Cart)= 0.00023207 RMS(Int)= 0.02591818 Iteration 9 RMS(Cart)= 0.00022578 RMS(Int)= 0.02566469 Iteration 10 RMS(Cart)= 0.00021963 RMS(Int)= 0.02541645 Iteration 11 RMS(Cart)= 0.00021356 RMS(Int)= 0.02517162 Iteration 12 RMS(Cart)= 0.00020746 RMS(Int)= 0.02492608 Iteration 13 RMS(Cart)= 0.00020109 RMS(Int)= 0.02466549 Iteration 14 RMS(Cart)= 0.00019358 RMS(Int)= 0.02408414 Iteration 15 RMS(Cart)= 0.00016520 RMS(Int)= 0.77843359 Iteration 16 RMS(Cart)= 0.01664510 RMS(Int)= 0.77261446 Iteration 17 RMS(Cart)= 0.00403270 RMS(Int)= 0.72405983 Iteration 18 RMS(Cart)= 0.00547304 RMS(Int)= 0.67617032 Iteration 19 RMS(Cart)= 0.00416955 RMS(Int)= 0.62864946 Iteration 20 RMS(Cart)= 0.00289507 RMS(Int)= 0.58146523 Iteration 21 RMS(Cart)= 0.00172132 RMS(Int)= 0.53559111 Iteration 22 RMS(Cart)= 0.00094646 RMS(Int)= 0.49469074 Iteration 23 RMS(Cart)= 0.00099587 RMS(Int)= 0.47083363 Iteration 24 RMS(Cart)= 0.00046354 RMS(Int)= 0.46448616 Iteration 25 RMS(Cart)= 0.00037272 RMS(Int)= 0.45984439 Iteration 26 RMS(Cart)= 0.00035370 RMS(Int)= 0.45567161 Iteration 27 RMS(Cart)= 0.00035162 RMS(Int)= 0.45169050 Iteration 28 RMS(Cart)= 0.00035663 RMS(Int)= 0.44779058 Iteration 29 RMS(Cart)= 0.00036520 RMS(Int)= 0.44390648 Iteration 30 RMS(Cart)= 0.00037695 RMS(Int)= 0.43998296 Iteration 31 RMS(Cart)= 0.00039125 RMS(Int)= 0.43595231 Iteration 32 RMS(Cart)= 0.00040839 RMS(Int)= 0.43169876 Iteration 33 RMS(Cart)= 0.00042952 RMS(Int)= 0.42694251 Iteration 34 RMS(Cart)= 0.00045812 RMS(Int)= 0.42048196 Iteration 35 RMS(Cart)= 0.00051039 RMS(Int)= 0.34414117 Iteration 36 RMS(Cart)= 0.00352190 RMS(Int)= 0.34410339 Iteration 37 RMS(Cart)= 0.00133658 RMS(Int)= 0.29859371 Iteration 38 RMS(Cart)= 0.00033425 RMS(Int)= 0.29468681 Iteration 39 RMS(Cart)= 0.00031396 RMS(Int)= 0.29079980 Iteration 40 RMS(Cart)= 0.00029607 RMS(Int)= 0.28689906 Iteration 41 RMS(Cart)= 0.00027999 RMS(Int)= 0.28294670 Iteration 42 RMS(Cart)= 0.00026572 RMS(Int)= 0.27888871 Iteration 43 RMS(Cart)= 0.00025228 RMS(Int)= 0.27463158 Iteration 44 RMS(Cart)= 0.00023997 RMS(Int)= 0.26996300 Iteration 45 RMS(Cart)= 0.00022899 RMS(Int)= 0.26414941 Iteration 46 RMS(Cart)= 0.00022042 RMS(Int)= 0.24513981 New curvilinear step failed, DQL= 3.14D+00 SP=-9.97D-01. ITry= 8 IFail=1 DXMaxC= 3.56D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00243999 RMS(Int)= 0.02925256 Iteration 2 RMS(Cart)= 0.00061395 RMS(Int)= 0.02860904 Iteration 3 RMS(Cart)= 0.00057519 RMS(Int)= 0.02801088 Iteration 4 RMS(Cart)= 0.00054027 RMS(Int)= 0.02745347 Iteration 5 RMS(Cart)= 0.00050867 RMS(Int)= 0.02693278 Iteration 6 RMS(Cart)= 0.00047997 RMS(Int)= 0.02644532 Iteration 7 RMS(Cart)= 0.00045380 RMS(Int)= 0.02598804 Iteration 8 RMS(Cart)= 0.00042988 RMS(Int)= 0.02555826 Iteration 9 RMS(Cart)= 0.00040793 RMS(Int)= 0.02515361 Iteration 10 RMS(Cart)= 0.00038774 RMS(Int)= 0.02477200 Iteration 11 RMS(Cart)= 0.00036911 RMS(Int)= 0.02441156 Iteration 12 RMS(Cart)= 0.00035188 RMS(Int)= 0.02407063 Iteration 13 RMS(Cart)= 0.00033591 RMS(Int)= 0.02374770 Iteration 14 RMS(Cart)= 0.00032108 RMS(Int)= 0.02344144 Iteration 15 RMS(Cart)= 0.00030727 RMS(Int)= 0.02315063 Iteration 16 RMS(Cart)= 0.00029438 RMS(Int)= 0.02287418 Iteration 17 RMS(Cart)= 0.00028234 RMS(Int)= 0.02261109 Iteration 18 RMS(Cart)= 0.00027107 RMS(Int)= 0.02236047 Iteration 19 RMS(Cart)= 0.00026050 RMS(Int)= 0.02212148 Iteration 20 RMS(Cart)= 0.00025058 RMS(Int)= 0.02189338 Iteration 21 RMS(Cart)= 0.00024124 RMS(Int)= 0.02167547 Iteration 22 RMS(Cart)= 0.00023244 RMS(Int)= 0.02146712 Iteration 23 RMS(Cart)= 0.00022414 RMS(Int)= 0.02126776 Iteration 24 RMS(Cart)= 0.00021631 RMS(Int)= 0.02107684 Iteration 25 RMS(Cart)= 0.00020890 RMS(Int)= 0.02089387 Iteration 26 RMS(Cart)= 0.00020188 RMS(Int)= 0.02071840 Iteration 27 RMS(Cart)= 0.00019523 RMS(Int)= 0.02055001 Iteration 28 RMS(Cart)= 0.00018892 RMS(Int)= 0.02038829 Iteration 29 RMS(Cart)= 0.00018293 RMS(Int)= 0.02023289 Iteration 30 RMS(Cart)= 0.00017723 RMS(Int)= 0.02008348 Iteration 31 RMS(Cart)= 0.00017180 RMS(Int)= 0.01993973 Iteration 32 RMS(Cart)= 0.00016663 RMS(Int)= 0.01980135 Iteration 33 RMS(Cart)= 0.00016171 RMS(Int)= 0.01966806 Iteration 34 RMS(Cart)= 0.00015701 RMS(Int)= 0.01953962 Iteration 35 RMS(Cart)= 0.00015252 RMS(Int)= 0.01941579 Iteration 36 RMS(Cart)= 0.00014823 RMS(Int)= 0.01929633 Iteration 37 RMS(Cart)= 0.00014412 RMS(Int)= 0.01918104 Iteration 38 RMS(Cart)= 0.00014019 RMS(Int)= 0.01906972 Iteration 39 RMS(Cart)= 0.00013643 RMS(Int)= 0.01896218 Iteration 40 RMS(Cart)= 0.00013282 RMS(Int)= 0.01885826 Iteration 41 RMS(Cart)= 0.00012936 RMS(Int)= 0.01875778 Iteration 42 RMS(Cart)= 0.00012604 RMS(Int)= 0.01866060 Iteration 43 RMS(Cart)= 0.00012284 RMS(Int)= 0.01856656 Iteration 44 RMS(Cart)= 0.00011978 RMS(Int)= 0.01847553 Iteration 45 RMS(Cart)= 0.00011683 RMS(Int)= 0.01838738 Iteration 46 RMS(Cart)= 0.00011400 RMS(Int)= 0.01830199 Iteration 47 RMS(Cart)= 0.00011127 RMS(Int)= 0.01821924 Iteration 48 RMS(Cart)= 0.00010864 RMS(Int)= 0.01813901 Iteration 49 RMS(Cart)= 0.00010610 RMS(Int)= 0.01806122 Iteration 50 RMS(Cart)= 0.00010366 RMS(Int)= 0.01798575 Iteration 51 RMS(Cart)= 0.00010130 RMS(Int)= 0.01791251 Iteration 52 RMS(Cart)= 0.00009902 RMS(Int)= 0.01784142 Iteration 53 RMS(Cart)= 0.00009683 RMS(Int)= 0.01777240 Iteration 54 RMS(Cart)= 0.00009471 RMS(Int)= 0.01770535 Iteration 55 RMS(Cart)= 0.00009266 RMS(Int)= 0.01764021 Iteration 56 RMS(Cart)= 0.00009067 RMS(Int)= 0.01757689 Iteration 57 RMS(Cart)= 0.00008876 RMS(Int)= 0.01751535 Iteration 58 RMS(Cart)= 0.00008690 RMS(Int)= 0.01745550 Iteration 59 RMS(Cart)= 0.00008511 RMS(Int)= 0.01739728 Iteration 60 RMS(Cart)= 0.00008337 RMS(Int)= 0.01734064 Iteration 61 RMS(Cart)= 0.00008168 RMS(Int)= 0.01728552 Iteration 62 RMS(Cart)= 0.00008005 RMS(Int)= 0.01723186 Iteration 63 RMS(Cart)= 0.00007847 RMS(Int)= 0.01717961 Iteration 64 RMS(Cart)= 0.00007693 RMS(Int)= 0.01712872 Iteration 65 RMS(Cart)= 0.00007544 RMS(Int)= 0.01707915 Iteration 66 RMS(Cart)= 0.00007400 RMS(Int)= 0.01703085 Iteration 67 RMS(Cart)= 0.00007260 RMS(Int)= 0.01698377 Iteration 68 RMS(Cart)= 0.00007123 RMS(Int)= 0.01693788 Iteration 69 RMS(Cart)= 0.00006991 RMS(Int)= 0.01689313 Iteration 70 RMS(Cart)= 0.00006863 RMS(Int)= 0.01684949 Iteration 71 RMS(Cart)= 0.00006738 RMS(Int)= 0.01680692 Iteration 72 RMS(Cart)= 0.00006616 RMS(Int)= 0.01676538 Iteration 73 RMS(Cart)= 0.00006498 RMS(Int)= 0.01672485 Iteration 74 RMS(Cart)= 0.00006383 RMS(Int)= 0.01668528 Iteration 75 RMS(Cart)= 0.00006272 RMS(Int)= 0.01664665 Iteration 76 RMS(Cart)= 0.00006163 RMS(Int)= 0.01660893 Iteration 77 RMS(Cart)= 0.00006057 RMS(Int)= 0.01657209 Iteration 78 RMS(Cart)= 0.00005954 RMS(Int)= 0.01653611 Iteration 79 RMS(Cart)= 0.00005853 RMS(Int)= 0.01650095 Iteration 80 RMS(Cart)= 0.00005755 RMS(Int)= 0.01646659 Iteration 81 RMS(Cart)= 0.00005660 RMS(Int)= 0.01643301 Iteration 82 RMS(Cart)= 0.00005567 RMS(Int)= 0.01640018 Iteration 83 RMS(Cart)= 0.00005476 RMS(Int)= 0.01636808 Iteration 84 RMS(Cart)= 0.00005388 RMS(Int)= 0.01633670 Iteration 85 RMS(Cart)= 0.00005302 RMS(Int)= 0.01630600 Iteration 86 RMS(Cart)= 0.00005218 RMS(Int)= 0.01627597 Iteration 87 RMS(Cart)= 0.00005136 RMS(Int)= 0.01624658 Iteration 88 RMS(Cart)= 0.00005055 RMS(Int)= 0.01621783 Iteration 89 RMS(Cart)= 0.00004977 RMS(Int)= 0.01618969 Iteration 90 RMS(Cart)= 0.00004901 RMS(Int)= 0.01616215 Iteration 91 RMS(Cart)= 0.00004826 RMS(Int)= 0.01613518 Iteration 92 RMS(Cart)= 0.00004753 RMS(Int)= 0.01610878 Iteration 93 RMS(Cart)= 0.00004682 RMS(Int)= 0.01608292 Iteration 94 RMS(Cart)= 0.00004613 RMS(Int)= 0.01605760 Iteration 95 RMS(Cart)= 0.00004545 RMS(Int)= 0.01603279 Iteration 96 RMS(Cart)= 0.00004478 RMS(Int)= 0.01600848 Iteration 97 RMS(Cart)= 0.00004413 RMS(Int)= 0.01598467 Iteration 98 RMS(Cart)= 0.00004350 RMS(Int)= 0.01596132 Iteration 99 RMS(Cart)= 0.00004287 RMS(Int)= 0.01593845 Iteration100 RMS(Cart)= 0.00004227 RMS(Int)= 0.01591602 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 4.89D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03652557 RMS(Int)= 0.04636662 Iteration 2 RMS(Cart)= 0.00262921 RMS(Int)= 0.01341137 Iteration 3 RMS(Cart)= 0.00072925 RMS(Int)= 0.01314260 Iteration 4 RMS(Cart)= 0.00007070 RMS(Int)= 0.01313968 Iteration 5 RMS(Cart)= 0.00000835 RMS(Int)= 0.01313967 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.01313967 ITry=10 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82077 0.00036 0.00069 -0.00068 0.00059 1.82136 R2 1.83562 0.00092 0.00100 -0.00164 0.00087 1.83649 R3 3.64336 -0.00012 0.00926 0.02498 0.01160 3.65496 R4 4.91444 0.00009 -0.03377 -0.00348 -0.03419 4.88024 R5 1.81900 0.00236 0.00211 -0.00102 0.00253 1.82153 R6 1.82274 0.00074 0.00047 0.00123 0.00059 1.82333 A1 1.85308 -0.00112 -0.00228 0.00080 -0.00213 1.85096 A2 2.82530 -0.00031 -0.05293 0.21026 -0.02832 2.79698 A3 1.86459 0.00012 0.00107 -0.00752 0.00126 1.86585 A4 3.14478 -0.00018 -0.04433 -0.07526 0.00049 3.14528 A5 4.04315 -0.00139 -0.03646 -0.03143 -0.04054 4.00261 A6 3.12940 0.00072 -0.06508 0.35280 -0.02783 3.10157 A7 2.42722 -0.00005 0.15790 -0.62862 0.09504 2.52226 D1 1.68087 0.00037 -0.04665 0.24259 -0.02366 1.65721 D2 -0.31574 0.00000 0.36566 -1.39636 0.22721 -0.08853 D3 2.42722 -0.00005 0.15790 -0.62862 0.09504 2.52226 Item Value Threshold Converged? Maximum Force 0.002364 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.103885 0.001800 NO RMS Displacement 0.036558 0.001200 NO Predicted change in Energy=-8.018501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.199508 0.843153 0.232032 2 1 0 2.119640 0.707077 -0.020543 3 1 0 1.010124 1.781103 0.062214 4 8 0 0.612629 3.635766 -0.316014 5 1 0 0.214803 3.920127 -1.146673 6 1 0 0.254475 4.204895 0.375928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963822 0.000000 3 H 0.971830 1.546417 0.000000 4 O 2.905765 3.306902 1.934124 0.000000 5 H 3.512583 3.901315 2.582512 0.963910 0.000000 6 H 3.495011 3.983812 2.558162 0.964865 1.549510 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.533878 -0.063955 -0.094278 2 1 0 1.859478 0.468187 0.640408 3 1 0 0.564301 -0.044778 -0.030998 4 8 0 -1.366287 0.026366 0.061760 5 1 0 -1.884512 0.667229 -0.438100 6 1 0 -1.879996 -0.789928 0.088829 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7014352 6.3795837 6.3324886 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4325916885 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.08D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.028833 0.000615 0.001715 Ang= -3.31 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877409851 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000653434 -0.000843385 0.000384144 2 1 0.000231780 0.000470073 0.000067515 3 1 0.000139457 0.000487171 -0.000664577 4 8 0.002091519 -0.000612033 0.000946273 5 1 -0.001217251 0.000332740 -0.000580104 6 1 -0.000592072 0.000165435 -0.000153252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091519 RMS 0.000754186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994073 RMS 0.000425448 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= 9.63D-06 DEPred=-8.02D-06 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.73D-01 DXMaxT set to 8.70D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56038 R2 0.00489 0.56050 R3 0.00119 0.00333 0.03734 R4 0.00221 0.00127 -0.00058 0.02193 R5 -0.01368 -0.01622 -0.00480 0.00923 0.51157 R6 0.00271 0.00239 0.00109 0.00352 -0.01239 A1 0.01790 0.01998 0.01750 -0.01880 0.01952 A2 0.00869 0.01315 -0.00835 0.00794 -0.01246 A3 0.00668 0.00542 0.01205 -0.01031 0.01709 A4 -0.00163 -0.00548 0.00289 -0.00218 -0.00634 A5 0.00101 0.00038 0.00755 -0.01353 -0.00404 A6 -0.00215 -0.00330 0.00406 -0.00087 0.00103 A7 -0.00028 0.00045 0.00113 -0.00014 0.00027 D1 -0.00204 -0.00279 -0.00238 0.00127 -0.00293 D2 0.00113 0.00130 -0.00131 0.00163 -0.00048 D3 -0.00028 0.00045 0.00113 -0.00014 0.00027 R6 A1 A2 A3 A4 R6 0.55649 A1 0.01480 0.16068 A2 0.00510 -0.00940 0.09795 A3 0.00922 -0.02381 -0.01607 0.13346 A4 -0.00197 0.00282 -0.00170 0.00117 0.00488 A5 -0.00194 0.02033 0.00368 0.00674 0.00338 A6 0.00005 -0.00169 -0.00245 0.00306 0.00098 A7 0.00111 -0.00132 0.00879 -0.00018 -0.00002 D1 -0.00308 0.00136 -0.00081 0.00003 -0.00165 D2 0.00063 -0.00035 0.00559 -0.00170 -0.00071 D3 0.00111 -0.00132 0.00879 -0.00018 -0.00002 A5 A6 A7 D1 D2 A5 0.02494 A6 -0.00332 0.00580 A7 -0.00172 0.00183 0.01196 D1 0.00262 -0.00284 0.00155 0.01483 D2 0.00052 -0.00078 -0.00140 0.00042 0.00215 D3 -0.00172 0.00183 -0.00361 0.00155 -0.00140 D3 D3 0.01196 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00328 0.01217 0.01671 0.03124 Eigenvalues --- 0.03349 0.12463 0.15847 0.45587 0.55520 Eigenvalues --- 0.55571 0.57366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.14818626D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.01875 0.79607 0.00000 0.00000 0.18518 Iteration 1 RMS(Cart)= 0.00774923 RMS(Int)= 0.45881740 Iteration 2 RMS(Cart)= 0.00778375 RMS(Int)= 0.54002682 Iteration 3 RMS(Cart)= 0.07750267 RMS(Int)= 0.45653784 Iteration 4 RMS(Cart)= 0.05722026 RMS(Int)= 0.40465938 Iteration 5 RMS(Cart)= 0.13525467 RMS(Int)= 0.35347342 Iteration 6 RMS(Cart)= 0.07666941 RMS(Int)= 0.31309398 Iteration 7 RMS(Cart)= 0.02913942 RMS(Int)= 0.28697701 Iteration 8 RMS(Cart)= 0.01858954 RMS(Int)= 0.26504688 Iteration 9 RMS(Cart)= 0.01711366 RMS(Int)= 0.24548220 Iteration 10 RMS(Cart)= 0.02535575 RMS(Int)= 0.22950702 Iteration 11 RMS(Cart)= 0.02797399 RMS(Int)= 0.21553104 Iteration 12 RMS(Cart)= 0.05691352 RMS(Int)= 0.20628968 Iteration 13 RMS(Cart)= 0.07303884 RMS(Int)= 0.19778696 Iteration 14 RMS(Cart)= 0.06990773 RMS(Int)= 0.19267494 Iteration 15 RMS(Cart)= 0.04244363 RMS(Int)= 0.18003518 Iteration 16 RMS(Cart)= 0.08072294 RMS(Int)= 0.17616515 Iteration 17 RMS(Cart)= 0.08956879 RMS(Int)= 0.16973843 New curvilinear step failed, DQL= 1.60D+00 SP=-2.69D-01. ITry= 1 IFail=1 DXMaxC= 5.91D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00749870 RMS(Int)= 0.41116212 Iteration 2 RMS(Cart)= 0.00754659 RMS(Int)= 0.54912981 Iteration 3 RMS(Cart)= 0.07543182 RMS(Int)= 0.47217584 Iteration 4 RMS(Cart)= 0.06583179 RMS(Int)= 0.42229153 Iteration 5 RMS(Cart)= 0.11648630 RMS(Int)= 0.37290912 Iteration 6 RMS(Cart)= 0.05945434 RMS(Int)= 0.33625419 Iteration 7 RMS(Cart)= 0.01311864 RMS(Int)= 0.30744301 Iteration 8 RMS(Cart)= 0.00998792 RMS(Int)= 0.28239034 Iteration 9 RMS(Cart)= 0.00790306 RMS(Int)= 0.26027486 Iteration 10 RMS(Cart)= 0.01007537 RMS(Int)= 0.24101481 Iteration 11 RMS(Cart)= 0.00507416 RMS(Int)= 0.22359442 Iteration 12 RMS(Cart)= 0.01797036 RMS(Int)= 0.20851711 Iteration 13 RMS(Cart)= 0.01105171 RMS(Int)= 0.19264147 Iteration 14 RMS(Cart)= 0.04995590 RMS(Int)= 0.17913098 Iteration 15 RMS(Cart)= 0.05541007 RMS(Int)= 0.16747703 New curvilinear step failed, DQL= 2.89D+00 SP=-4.19D-01. ITry= 2 IFail=1 DXMaxC= 5.04D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00728662 RMS(Int)= 0.36359037 Iteration 2 RMS(Cart)= 0.00733004 RMS(Int)= 0.56088651 Iteration 3 RMS(Cart)= 0.07285110 RMS(Int)= 0.49105373 Iteration 4 RMS(Cart)= 0.07931622 RMS(Int)= 0.43939068 Iteration 5 RMS(Cart)= 0.10250228 RMS(Int)= 0.39291813 Iteration 6 RMS(Cart)= 0.03077207 RMS(Int)= 0.35669228 Iteration 7 RMS(Cart)= 0.01177958 RMS(Int)= 0.32534405 Iteration 8 RMS(Cart)= 0.00916151 RMS(Int)= 0.29732484 Iteration 9 RMS(Cart)= 0.00964143 RMS(Int)= 0.27246494 Iteration 10 RMS(Cart)= 0.00647543 RMS(Int)= 0.24971444 Iteration 11 RMS(Cart)= 0.01502135 RMS(Int)= 0.22909211 Iteration 12 RMS(Cart)= 0.00460956 RMS(Int)= 0.20819884 Iteration 13 RMS(Cart)= 0.03494965 RMS(Int)= 0.18885560 Iteration 14 RMS(Cart)= 0.02588658 RMS(Int)= 0.16807582 Iteration 15 RMS(Cart)= 0.00510050 RMS(Int)= 0.16679988 Iteration 16 RMS(Cart)= 0.00526128 RMS(Int)= 0.16533974 Iteration 17 RMS(Cart)= 0.01140122 RMS(Int)= 0.16161197 Iteration 18 RMS(Cart)= 0.02070000 RMS(Int)= 0.14913431 Iteration 19 RMS(Cart)= 0.01049435 RMS(Int)= 0.12912073 Iteration 20 RMS(Cart)= 0.00301467 RMS(Int)= 0.12754385 Iteration 21 RMS(Cart)= 0.00281592 RMS(Int)= 0.12593629 Iteration 22 RMS(Cart)= 0.00261229 RMS(Int)= 0.12433845 Iteration 23 RMS(Cart)= 0.00241157 RMS(Int)= 0.12279007 Iteration 24 RMS(Cart)= 0.00223397 RMS(Int)= 0.12131346 Iteration 25 RMS(Cart)= 0.00209183 RMS(Int)= 0.11991348 Iteration 26 RMS(Cart)= 0.00198549 RMS(Int)= 0.11858623 Iteration 27 RMS(Cart)= 0.00190917 RMS(Int)= 0.11732586 Iteration 28 RMS(Cart)= 0.00177176 RMS(Int)= 0.11623245 Iteration 29 RMS(Cart)= 0.00160609 RMS(Int)= 0.11532796 Iteration 30 RMS(Cart)= 0.00146379 RMS(Int)= 0.11456474 Iteration 31 RMS(Cart)= 0.00133981 RMS(Int)= 0.11391143 Iteration 32 RMS(Cart)= 0.00123099 RMS(Int)= 0.11334589 Iteration 33 RMS(Cart)= 0.00113493 RMS(Int)= 0.11285171 Iteration 34 RMS(Cart)= 0.00104973 RMS(Int)= 0.11241638 Iteration 35 RMS(Cart)= 0.00097386 RMS(Int)= 0.11203009 Iteration 36 RMS(Cart)= 0.00090604 RMS(Int)= 0.11168499 Iteration 37 RMS(Cart)= 0.00084522 RMS(Int)= 0.11137464 Iteration 38 RMS(Cart)= 0.00079051 RMS(Int)= 0.11109367 Iteration 39 RMS(Cart)= 0.00074118 RMS(Int)= 0.11083736 New curvilinear step failed, DQL= 3.14D+00 SP=-9.48D-01. ITry= 3 IFail=1 DXMaxC= 3.87D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00706294 RMS(Int)= 0.31704260 Iteration 2 RMS(Cart)= 0.00698366 RMS(Int)= 0.56531190 Iteration 3 RMS(Cart)= 0.06658881 RMS(Int)= 0.50343691 Iteration 4 RMS(Cart)= 0.08682340 RMS(Int)= 0.45454786 Iteration 5 RMS(Cart)= 0.07309444 RMS(Int)= 0.41036281 Iteration 6 RMS(Cart)= 0.02258832 RMS(Int)= 0.37232348 Iteration 7 RMS(Cart)= 0.01092650 RMS(Int)= 0.33830943 Iteration 8 RMS(Cart)= 0.00802378 RMS(Int)= 0.30751393 Iteration 9 RMS(Cart)= 0.00963293 RMS(Int)= 0.27935232 Iteration 10 RMS(Cart)= 0.00964311 RMS(Int)= 0.25274453 Iteration 11 RMS(Cart)= 0.01432711 RMS(Int)= 0.22717585 Iteration 12 RMS(Cart)= 0.01384213 RMS(Int)= 0.20065930 Iteration 13 RMS(Cart)= 0.01870943 RMS(Int)= 0.17564195 Iteration 14 RMS(Cart)= 0.01304879 RMS(Int)= 0.15139120 Iteration 15 RMS(Cart)= 0.00527160 RMS(Int)= 0.14600796 Iteration 16 RMS(Cart)= 0.00427385 RMS(Int)= 0.14096247 Iteration 17 RMS(Cart)= 0.00295803 RMS(Int)= 0.13731632 Iteration 18 RMS(Cart)= 0.00231651 RMS(Int)= 0.13441565 Iteration 19 RMS(Cart)= 0.00203134 RMS(Int)= 0.13184686 Iteration 20 RMS(Cart)= 0.00188519 RMS(Int)= 0.12944849 Iteration 21 RMS(Cart)= 0.00180229 RMS(Int)= 0.12714892 Iteration 22 RMS(Cart)= 0.00175307 RMS(Int)= 0.12491125 Iteration 23 RMS(Cart)= 0.00172422 RMS(Int)= 0.12271370 Iteration 24 RMS(Cart)= 0.00170914 RMS(Int)= 0.12054130 Iteration 25 RMS(Cart)= 0.00170446 RMS(Int)= 0.11838133 Iteration 26 RMS(Cart)= 0.00170871 RMS(Int)= 0.11621972 Iteration 27 RMS(Cart)= 0.00172200 RMS(Int)= 0.11403568 Iteration 28 RMS(Cart)= 0.00174635 RMS(Int)= 0.11178959 Iteration 29 RMS(Cart)= 0.00178769 RMS(Int)= 0.10938143 Iteration 30 RMS(Cart)= 0.00186374 RMS(Int)= 0.10639721 New curvilinear step failed, DQL= 3.13D+00 SP=-9.70D-01. ITry= 4 IFail=1 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00690544 RMS(Int)= 0.27047770 Iteration 2 RMS(Cart)= 0.00671653 RMS(Int)= 0.53291556 Iteration 3 RMS(Cart)= 0.05317916 RMS(Int)= 0.48195022 Iteration 4 RMS(Cart)= 0.09510789 RMS(Int)= 0.43707724 Iteration 5 RMS(Cart)= 0.03728475 RMS(Int)= 0.39527360 Iteration 6 RMS(Cart)= 0.01200418 RMS(Int)= 0.35746835 Iteration 7 RMS(Cart)= 0.00828834 RMS(Int)= 0.32291670 Iteration 8 RMS(Cart)= 0.00925080 RMS(Int)= 0.29035937 Iteration 9 RMS(Cart)= 0.01420891 RMS(Int)= 0.25920242 Iteration 10 RMS(Cart)= 0.01278225 RMS(Int)= 0.22790886 Iteration 11 RMS(Cart)= 0.01838082 RMS(Int)= 0.20037650 Iteration 12 RMS(Cart)= 0.01234026 RMS(Int)= 0.17380369 Iteration 13 RMS(Cart)= 0.00406794 RMS(Int)= 0.16878912 Iteration 14 RMS(Cart)= 0.00341785 RMS(Int)= 0.16402315 Iteration 15 RMS(Cart)= 0.00268004 RMS(Int)= 0.16003747 Iteration 16 RMS(Cart)= 0.00223324 RMS(Int)= 0.15659236 Iteration 17 RMS(Cart)= 0.00199461 RMS(Int)= 0.15343507 Iteration 18 RMS(Cart)= 0.00185982 RMS(Int)= 0.15043175 Iteration 19 RMS(Cart)= 0.00177886 RMS(Int)= 0.14751196 Iteration 20 RMS(Cart)= 0.00172871 RMS(Int)= 0.14463474 Iteration 21 RMS(Cart)= 0.00169801 RMS(Int)= 0.14177288 Iteration 22 RMS(Cart)= 0.00168081 RMS(Int)= 0.13890500 Iteration 23 RMS(Cart)= 0.00167400 RMS(Int)= 0.13601040 Iteration 24 RMS(Cart)= 0.00167623 RMS(Int)= 0.13306376 Iteration 25 RMS(Cart)= 0.00168777 RMS(Int)= 0.13002612 Iteration 26 RMS(Cart)= 0.00171074 RMS(Int)= 0.12682217 Iteration 27 RMS(Cart)= 0.00175191 RMS(Int)= 0.12325703 New curvilinear step failed, DQL= 3.14D+00 SP=-9.76D-01. ITry= 5 IFail=1 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00683706 RMS(Int)= 0.22377708 Iteration 2 RMS(Cart)= 0.00610097 RMS(Int)= 0.15573865 Iteration 3 RMS(Cart)= 0.00899955 RMS(Int)= 0.74014062 Iteration 4 RMS(Cart)= 0.10275674 RMS(Int)= 0.68472558 Iteration 5 RMS(Cart)= 0.07334375 RMS(Int)= 0.62458173 Iteration 6 RMS(Cart)= 0.02217256 RMS(Int)= 0.58010412 Iteration 7 RMS(Cart)= 0.03377937 RMS(Int)= 0.53090396 Iteration 8 RMS(Cart)= 0.02943167 RMS(Int)= 0.48375746 Iteration 9 RMS(Cart)= 0.02376978 RMS(Int)= 0.43865895 Iteration 10 RMS(Cart)= 0.01629881 RMS(Int)= 0.39595641 Iteration 11 RMS(Cart)= 0.00718864 RMS(Int)= 0.35603364 Iteration 12 RMS(Cart)= 0.00967723 RMS(Int)= 0.31858327 Iteration 13 RMS(Cart)= 0.01271080 RMS(Int)= 0.28250258 Iteration 14 RMS(Cart)= 0.01539726 RMS(Int)= 0.24820144 Iteration 15 RMS(Cart)= 0.01417120 RMS(Int)= 0.21781004 Iteration 16 RMS(Cart)= 0.00929006 RMS(Int)= 0.20081304 Iteration 17 RMS(Cart)= 0.00443281 RMS(Int)= 0.19279645 Iteration 18 RMS(Cart)= 0.00256648 RMS(Int)= 0.18820003 Iteration 19 RMS(Cart)= 0.00208142 RMS(Int)= 0.18440813 Iteration 20 RMS(Cart)= 0.00187512 RMS(Int)= 0.18093220 Iteration 21 RMS(Cart)= 0.00176715 RMS(Int)= 0.17760319 Iteration 22 RMS(Cart)= 0.00170458 RMS(Int)= 0.17434350 Iteration 23 RMS(Cart)= 0.00166690 RMS(Int)= 0.17110902 Iteration 24 RMS(Cart)= 0.00164497 RMS(Int)= 0.16786926 Iteration 25 RMS(Cart)= 0.00163423 RMS(Int)= 0.16459779 Iteration 26 RMS(Cart)= 0.00163256 RMS(Int)= 0.16126557 Iteration 27 RMS(Cart)= 0.00163952 RMS(Int)= 0.15783199 Iteration 28 RMS(Cart)= 0.00165645 RMS(Int)= 0.15422589 Iteration 29 RMS(Cart)= 0.00168779 RMS(Int)= 0.15028551 Iteration 30 RMS(Cart)= 0.00174658 RMS(Int)= 0.14544568 New curvilinear step failed, DQL= 3.13D+00 SP=-9.78D-01. ITry= 6 IFail=1 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00606966 RMS(Int)= 0.17736600 Iteration 2 RMS(Cart)= 0.00497367 RMS(Int)= 0.15524011 Iteration 3 RMS(Cart)= 0.00504437 RMS(Int)= 0.68079294 Iteration 4 RMS(Cart)= 0.05761400 RMS(Int)= 0.63888186 Iteration 5 RMS(Cart)= 0.04096057 RMS(Int)= 0.58829264 Iteration 6 RMS(Cart)= 0.02246151 RMS(Int)= 0.53977591 Iteration 7 RMS(Cart)= 0.02023251 RMS(Int)= 0.49221053 Iteration 8 RMS(Cart)= 0.01751729 RMS(Int)= 0.44609865 Iteration 9 RMS(Cart)= 0.01235294 RMS(Int)= 0.40102367 Iteration 10 RMS(Cart)= 0.00512075 RMS(Int)= 0.35805272 Iteration 11 RMS(Cart)= 0.01121750 RMS(Int)= 0.31770321 Iteration 12 RMS(Cart)= 0.01365646 RMS(Int)= 0.28037029 Iteration 13 RMS(Cart)= 0.01255582 RMS(Int)= 0.25139265 Iteration 14 RMS(Cart)= 0.00718663 RMS(Int)= 0.23645467 Iteration 15 RMS(Cart)= 0.00345752 RMS(Int)= 0.22952310 Iteration 16 RMS(Cart)= 0.00235307 RMS(Int)= 0.22475432 Iteration 17 RMS(Cart)= 0.00196475 RMS(Int)= 0.22070226 Iteration 18 RMS(Cart)= 0.00178423 RMS(Int)= 0.21695817 Iteration 19 RMS(Cart)= 0.00168470 RMS(Int)= 0.21336481 Iteration 20 RMS(Cart)= 0.00162461 RMS(Int)= 0.20984542 Iteration 21 RMS(Cart)= 0.00158690 RMS(Int)= 0.20635424 Iteration 22 RMS(Cart)= 0.00156364 RMS(Int)= 0.20285806 Iteration 23 RMS(Cart)= 0.00155088 RMS(Int)= 0.19932672 Iteration 24 RMS(Cart)= 0.00154670 RMS(Int)= 0.19572537 Iteration 25 RMS(Cart)= 0.00155079 RMS(Int)= 0.19200299 Iteration 26 RMS(Cart)= 0.00156459 RMS(Int)= 0.18806522 Iteration 27 RMS(Cart)= 0.00159284 RMS(Int)= 0.18367934 Iteration 28 RMS(Cart)= 0.00165035 RMS(Int)= 0.17786166 New curvilinear step failed, DQL= 3.13D+00 SP=-9.82D-01. ITry= 7 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00496012 RMS(Int)= 0.13299098 Iteration 2 RMS(Cart)= 0.00391205 RMS(Int)= 0.12207333 Iteration 3 RMS(Cart)= 0.00377246 RMS(Int)= 0.10692044 Iteration 4 RMS(Cart)= 0.00353042 RMS(Int)= 0.70071479 Iteration 5 RMS(Cart)= 0.04254129 RMS(Int)= 0.67079976 Iteration 6 RMS(Cart)= 0.01738732 RMS(Int)= 0.62104426 Iteration 7 RMS(Cart)= 0.01389311 RMS(Int)= 0.57165934 Iteration 8 RMS(Cart)= 0.01312840 RMS(Int)= 0.52311337 Iteration 9 RMS(Cart)= 0.01218214 RMS(Int)= 0.47552532 Iteration 10 RMS(Cart)= 0.01009256 RMS(Int)= 0.42806148 Iteration 11 RMS(Cart)= 0.00477880 RMS(Int)= 0.38124388 Iteration 12 RMS(Cart)= 0.00741838 RMS(Int)= 0.33730868 Iteration 13 RMS(Cart)= 0.01113212 RMS(Int)= 0.30156841 Iteration 14 RMS(Cart)= 0.00783451 RMS(Int)= 0.28131791 Iteration 15 RMS(Cart)= 0.00362408 RMS(Int)= 0.27285635 Iteration 16 RMS(Cart)= 0.00230244 RMS(Int)= 0.26750116 Iteration 17 RMS(Cart)= 0.00187101 RMS(Int)= 0.26309101 Iteration 18 RMS(Cart)= 0.00167761 RMS(Int)= 0.25907277 Iteration 19 RMS(Cart)= 0.00157115 RMS(Int)= 0.25524818 Iteration 20 RMS(Cart)= 0.00150527 RMS(Int)= 0.25152451 Iteration 21 RMS(Cart)= 0.00146178 RMS(Int)= 0.24784859 Iteration 22 RMS(Cart)= 0.00143230 RMS(Int)= 0.24418334 Iteration 23 RMS(Cart)= 0.00141258 RMS(Int)= 0.24049666 Iteration 24 RMS(Cart)= 0.00140049 RMS(Int)= 0.23675334 Iteration 25 RMS(Cart)= 0.00139526 RMS(Int)= 0.23290428 Iteration 26 RMS(Cart)= 0.00139739 RMS(Int)= 0.22886319 Iteration 27 RMS(Cart)= 0.00140950 RMS(Int)= 0.22443156 Iteration 28 RMS(Cart)= 0.00143950 RMS(Int)= 0.21889241 New curvilinear step failed, DQL= 3.13D+00 SP=-9.89D-01. ITry= 8 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00372102 RMS(Int)= 0.08874474 Iteration 2 RMS(Cart)= 0.00255412 RMS(Int)= 0.08206460 Iteration 3 RMS(Cart)= 0.00233458 RMS(Int)= 0.07561475 Iteration 4 RMS(Cart)= 0.00215134 RMS(Int)= 0.06924483 Iteration 5 RMS(Cart)= 0.00199730 RMS(Int)= 0.06270317 Iteration 6 RMS(Cart)= 0.00170975 RMS(Int)= 0.05663558 Iteration 7 RMS(Cart)= 0.00142024 RMS(Int)= 0.05016137 Iteration 8 RMS(Cart)= 0.00112906 RMS(Int)= 0.74609180 Iteration 9 RMS(Cart)= 0.02386921 RMS(Int)= 0.73071661 Iteration 10 RMS(Cart)= 0.00716782 RMS(Int)= 0.68086162 Iteration 11 RMS(Cart)= 0.00656601 RMS(Int)= 0.63108454 Iteration 12 RMS(Cart)= 0.00628196 RMS(Int)= 0.58135015 Iteration 13 RMS(Cart)= 0.00600352 RMS(Int)= 0.53186836 Iteration 14 RMS(Cart)= 0.00549823 RMS(Int)= 0.48268876 Iteration 15 RMS(Cart)= 0.00423874 RMS(Int)= 0.43332825 Iteration 16 RMS(Cart)= 0.00182224 RMS(Int)= 0.38468966 Iteration 17 RMS(Cart)= 0.00463963 RMS(Int)= 0.34206023 Iteration 18 RMS(Cart)= 0.00420720 RMS(Int)= 0.32359108 Iteration 19 RMS(Cart)= 0.00175917 RMS(Int)= 0.31733390 Iteration 20 RMS(Cart)= 0.00134958 RMS(Int)= 0.31261283 Iteration 21 RMS(Cart)= 0.00120463 RMS(Int)= 0.30839681 Iteration 22 RMS(Cart)= 0.00113305 RMS(Int)= 0.30441053 Iteration 23 RMS(Cart)= 0.00109143 RMS(Int)= 0.30054039 Iteration 24 RMS(Cart)= 0.00106503 RMS(Int)= 0.29672492 Iteration 25 RMS(Cart)= 0.00104764 RMS(Int)= 0.29292186 Iteration 26 RMS(Cart)= 0.00103628 RMS(Int)= 0.28909371 Iteration 27 RMS(Cart)= 0.00102961 RMS(Int)= 0.28519701 Iteration 28 RMS(Cart)= 0.00102695 RMS(Int)= 0.28116655 Iteration 29 RMS(Cart)= 0.00102909 RMS(Int)= 0.27687611 Iteration 30 RMS(Cart)= 0.00103822 RMS(Int)= 0.27198777 Iteration 31 RMS(Cart)= 0.00106185 RMS(Int)= 0.26471481 New curvilinear step failed, DQL= 3.13D+00 SP=-9.94D-01. ITry= 9 IFail=1 DXMaxC= 8.84D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00277647 RMS(Int)= 0.04400774 Iteration 2 RMS(Cart)= 0.00207216 RMS(Int)= 0.03883150 Iteration 3 RMS(Cart)= 0.00161560 RMS(Int)= 0.03491797 Iteration 4 RMS(Cart)= 0.00129872 RMS(Int)= 0.03184876 Iteration 5 RMS(Cart)= 0.00106775 RMS(Int)= 0.02937648 Iteration 6 RMS(Cart)= 0.00089341 RMS(Int)= 0.02734345 Iteration 7 RMS(Cart)= 0.00075824 RMS(Int)= 0.02564369 Iteration 8 RMS(Cart)= 0.00065121 RMS(Int)= 0.02420296 Iteration 9 RMS(Cart)= 0.00056498 RMS(Int)= 0.02296749 Iteration 10 RMS(Cart)= 0.00049454 RMS(Int)= 0.02189731 Iteration 11 RMS(Cart)= 0.00043632 RMS(Int)= 0.02096203 Iteration 12 RMS(Cart)= 0.00038770 RMS(Int)= 0.02013809 Iteration 13 RMS(Cart)= 0.00034676 RMS(Int)= 0.01940697 Iteration 14 RMS(Cart)= 0.00031202 RMS(Int)= 0.01875387 Iteration 15 RMS(Cart)= 0.00028233 RMS(Int)= 0.01816688 Iteration 16 RMS(Cart)= 0.00025682 RMS(Int)= 0.01763629 Iteration 17 RMS(Cart)= 0.00023476 RMS(Int)= 0.01715411 Iteration 18 RMS(Cart)= 0.00021560 RMS(Int)= 0.01671374 Iteration 19 RMS(Cart)= 0.00019886 RMS(Int)= 0.01630968 Iteration 20 RMS(Cart)= 0.00018417 RMS(Int)= 0.01593731 Iteration 21 RMS(Cart)= 0.00017122 RMS(Int)= 0.01559275 Iteration 22 RMS(Cart)= 0.00015976 RMS(Int)= 0.01527270 Iteration 23 RMS(Cart)= 0.00014956 RMS(Int)= 0.01497437 Iteration 24 RMS(Cart)= 0.00014046 RMS(Int)= 0.01469536 Iteration 25 RMS(Cart)= 0.00013229 RMS(Int)= 0.01443362 Iteration 26 RMS(Cart)= 0.00012494 RMS(Int)= 0.01418736 Iteration 27 RMS(Cart)= 0.00011825 RMS(Int)= 0.01395517 Iteration 28 RMS(Cart)= 0.00011224 RMS(Int)= 0.01373558 Iteration 29 RMS(Cart)= 0.00010677 RMS(Int)= 0.01352742 Iteration 30 RMS(Cart)= 0.00010177 RMS(Int)= 0.01332969 Iteration 31 RMS(Cart)= 0.00009719 RMS(Int)= 0.01314149 Iteration 32 RMS(Cart)= 0.00009299 RMS(Int)= 0.01296204 Iteration 33 RMS(Cart)= 0.00008911 RMS(Int)= 0.01279062 Iteration 34 RMS(Cart)= 0.00008552 RMS(Int)= 0.01262663 Iteration 35 RMS(Cart)= 0.00008219 RMS(Int)= 0.01246951 Iteration 36 RMS(Cart)= 0.00007910 RMS(Int)= 0.01231876 Iteration 37 RMS(Cart)= 0.00007623 RMS(Int)= 0.01217393 Iteration 38 RMS(Cart)= 0.00007354 RMS(Int)= 0.01203463 Iteration 39 RMS(Cart)= 0.00007102 RMS(Int)= 0.01190049 Iteration 40 RMS(Cart)= 0.00006866 RMS(Int)= 0.01177118 Iteration 41 RMS(Cart)= 0.00006645 RMS(Int)= 0.01164641 Iteration 42 RMS(Cart)= 0.00006436 RMS(Int)= 0.01152590 Iteration 43 RMS(Cart)= 0.00006240 RMS(Int)= 0.01140941 Iteration 44 RMS(Cart)= 0.00006054 RMS(Int)= 0.01129671 Iteration 45 RMS(Cart)= 0.00005878 RMS(Int)= 0.01118758 Iteration 46 RMS(Cart)= 0.00005711 RMS(Int)= 0.01108185 Iteration 47 RMS(Cart)= 0.00005553 RMS(Int)= 0.01097932 Iteration 48 RMS(Cart)= 0.00005403 RMS(Int)= 0.01087984 Iteration 49 RMS(Cart)= 0.00005260 RMS(Int)= 0.01078326 Iteration 50 RMS(Cart)= 0.00005124 RMS(Int)= 0.01068943 Iteration 51 RMS(Cart)= 0.00004994 RMS(Int)= 0.01059823 Iteration 52 RMS(Cart)= 0.00004870 RMS(Int)= 0.01050954 Iteration 53 RMS(Cart)= 0.00004751 RMS(Int)= 0.01042324 Iteration 54 RMS(Cart)= 0.00004638 RMS(Int)= 0.01033922 Iteration 55 RMS(Cart)= 0.00004529 RMS(Int)= 0.01025739 Iteration 56 RMS(Cart)= 0.00004425 RMS(Int)= 0.01017765 Iteration 57 RMS(Cart)= 0.00004325 RMS(Int)= 0.01009993 Iteration 58 RMS(Cart)= 0.00004229 RMS(Int)= 0.01002413 Iteration 59 RMS(Cart)= 0.00004136 RMS(Int)= 0.00995018 Iteration 60 RMS(Cart)= 0.00004047 RMS(Int)= 0.00987800 Iteration 61 RMS(Cart)= 0.00003962 RMS(Int)= 0.00980754 Iteration 62 RMS(Cart)= 0.00003879 RMS(Int)= 0.00973872 Iteration 63 RMS(Cart)= 0.00003800 RMS(Int)= 0.00967149 Iteration 64 RMS(Cart)= 0.00003723 RMS(Int)= 0.00960578 Iteration 65 RMS(Cart)= 0.00003649 RMS(Int)= 0.00954155 Iteration 66 RMS(Cart)= 0.00003578 RMS(Int)= 0.00947874 Iteration 67 RMS(Cart)= 0.00003509 RMS(Int)= 0.00941730 Iteration 68 RMS(Cart)= 0.00003442 RMS(Int)= 0.00935718 Iteration 69 RMS(Cart)= 0.00003377 RMS(Int)= 0.00929835 Iteration 70 RMS(Cart)= 0.00003315 RMS(Int)= 0.00924076 Iteration 71 RMS(Cart)= 0.00003254 RMS(Int)= 0.00918436 Iteration 72 RMS(Cart)= 0.00003195 RMS(Int)= 0.00912912 Iteration 73 RMS(Cart)= 0.00003138 RMS(Int)= 0.00907501 Iteration 74 RMS(Cart)= 0.00003083 RMS(Int)= 0.00902199 Iteration 75 RMS(Cart)= 0.00003029 RMS(Int)= 0.00897002 Iteration 76 RMS(Cart)= 0.00002977 RMS(Int)= 0.00891908 Iteration 77 RMS(Cart)= 0.00002927 RMS(Int)= 0.00886913 Iteration 78 RMS(Cart)= 0.00002878 RMS(Int)= 0.00882014 Iteration 79 RMS(Cart)= 0.00002830 RMS(Int)= 0.00877209 Iteration 80 RMS(Cart)= 0.00002783 RMS(Int)= 0.00872494 Iteration 81 RMS(Cart)= 0.00002738 RMS(Int)= 0.00867869 Iteration 82 RMS(Cart)= 0.00002694 RMS(Int)= 0.00863328 Iteration 83 RMS(Cart)= 0.00002651 RMS(Int)= 0.00858872 Iteration 84 RMS(Cart)= 0.00002610 RMS(Int)= 0.00854496 Iteration 85 RMS(Cart)= 0.00002569 RMS(Int)= 0.00850200 Iteration 86 RMS(Cart)= 0.00002529 RMS(Int)= 0.00845981 Iteration 87 RMS(Cart)= 0.00002491 RMS(Int)= 0.00841836 Iteration 88 RMS(Cart)= 0.00002453 RMS(Int)= 0.00837764 Iteration 89 RMS(Cart)= 0.00002417 RMS(Int)= 0.00833763 Iteration 90 RMS(Cart)= 0.00002381 RMS(Int)= 0.00829832 Iteration 91 RMS(Cart)= 0.00002346 RMS(Int)= 0.00825968 Iteration 92 RMS(Cart)= 0.00002312 RMS(Int)= 0.00822169 Iteration 93 RMS(Cart)= 0.00002278 RMS(Int)= 0.00818435 Iteration 94 RMS(Cart)= 0.00002246 RMS(Int)= 0.00814763 Iteration 95 RMS(Cart)= 0.00002214 RMS(Int)= 0.00811153 Iteration 96 RMS(Cart)= 0.00002183 RMS(Int)= 0.00807602 Iteration 97 RMS(Cart)= 0.00002153 RMS(Int)= 0.00804109 Iteration 98 RMS(Cart)= 0.00002123 RMS(Int)= 0.00800672 Iteration 99 RMS(Cart)= 0.00002094 RMS(Int)= 0.00797291 Iteration100 RMS(Cart)= 0.00002066 RMS(Int)= 0.00793965 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 4.92D-02 DCOld= 1.00D+10 DXMaxT= 8.70D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03445002 RMS(Int)= 0.44800120 XScale= 0.67859372 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00689000 RMS(Int)= 0.44836790 XScale= 13.58311579 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00689733 RMS(Int)= 0.31710000 XScale= 1.13309844 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00717096 RMS(Int)= 0.46351373 XScale= 0.68191190 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00659728 RMS(Int)= 0.46056988 XScale= 0.68654565 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00131946 RMS(Int)= 0.36927735 XScale= 0.86677399 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00026389 RMS(Int)= 0.32568252 XScale= 1.05562984 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00026515 RMS(Int)= 0.33608677 XScale= 0.99228955 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00026473 RMS(Int)= 0.33606920 XScale= 0.99238067 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00005295 RMS(Int)= 0.32764741 XScale= 1.04190947 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00005300 RMS(Int)= 0.32967810 XScale= 1.02873211 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00005305 RMS(Int)= 0.33176723 XScale= 1.01607853 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00005309 RMS(Int)= 0.33390760 XScale= 1.00392963 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00005314 RMS(Int)= 0.33609216 XScale= 0.99226651 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00005308 RMS(Int)= 0.33608934 XScale= 0.99228113 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.33434081 XScale= 1.00156089 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.33477573 XScale= 0.99921139 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.33521231 XScale= 0.99688096 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.33521225 XScale= 0.99688126 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.33486291 XScale= 0.99874381 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.33479316 XScale= 0.99911781 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.33481059 XScale= 0.99902426 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.33482803 XScale= 0.99893074 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.33482803 XScale= 0.99893074 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.33481408 XScale= 0.99900555 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82136 0.00013 -0.00047 0.00375 0.00030 1.82166 R2 1.83649 0.00036 -0.00059 0.00572 0.00077 1.83726 R3 3.65496 -0.00033 -0.01059 0.08036 0.00596 3.66093 R4 4.88024 0.00013 0.02125 -0.17078 -0.01228 4.86796 R5 1.82153 0.00099 -0.00149 0.01394 0.00183 1.82335 R6 1.82333 0.00021 -0.00057 0.00648 0.00132 1.82465 A1 1.85096 -0.00081 0.00016 -0.00853 -0.00072 1.85023 A2 2.79698 -0.00003 -0.00345 0.25841 0.02103 2.81802 A3 1.86585 -0.00033 -0.00061 -0.01382 -0.00222 1.86363 A4 3.14528 -0.00002 -0.02212 -0.00130 -0.00049 3.14479 A5 4.00261 -0.00060 0.02830 -0.23774 -0.01889 3.98372 A6 3.10157 0.00036 -0.01469 0.53877 0.04333 3.14490 A7 2.52226 -0.00028 -0.00072 -0.77644 -0.06374 2.45852 D1 1.65721 0.00042 -0.00595 0.41534 0.03631 1.69352 D2 -0.08853 0.00002 -0.02490 -1.35903 -1.92294 -2.01147 D3 2.52226 -0.00028 -0.00072 -0.77644 -0.06374 2.45852 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.028802 0.001800 NO RMS Displacement 0.014275 0.001200 NO Predicted change in Energy=-3.480042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.198083 0.847211 0.236953 2 1 0 2.118194 0.706212 -0.013592 3 1 0 1.009112 1.782114 0.048571 4 8 0 0.627871 3.645162 -0.321237 5 1 0 0.205092 3.919123 -1.144154 6 1 0 0.252827 4.192299 0.380404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963980 0.000000 3 H 0.972235 1.546445 0.000000 4 O 2.909510 3.309552 1.937279 0.000000 5 H 3.511428 3.906524 2.576014 0.964878 0.000000 6 H 3.479037 3.973365 2.547758 0.965565 1.549575 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.534272 -0.065882 -0.093635 2 1 0 1.860750 0.473975 0.635216 3 1 0 0.564171 -0.031720 -0.039061 4 8 0 -1.369231 0.029602 0.066983 5 1 0 -1.883537 0.648771 -0.465097 6 1 0 -1.861712 -0.800789 0.082154 --------------------------------------------------------------------- Rotational constants (GHZ): 233.7327382 6.3707662 6.3254458 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4103456032 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.07D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006705 -0.000003 -0.000308 Ang= 0.77 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877475256 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000671538 -0.000518586 0.000141670 2 1 0.000101518 0.000459969 0.000098154 3 1 0.000354594 0.000309069 -0.000361815 4 8 0.001315284 -0.000124641 0.000476998 5 1 -0.000795528 0.000092018 0.000164126 6 1 -0.000304331 -0.000217830 -0.000519132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315284 RMS 0.000492979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762863 RMS 0.000332795 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.54D-05 DEPred=-3.48D-03 R= 1.88D-02 Trust test= 1.88D-02 RLast= 1.93D+00 DXMaxT set to 4.35D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55554 R2 -0.00781 0.52558 R3 0.00205 0.00457 0.03655 R4 -0.00189 -0.00887 0.00052 0.01825 R5 -0.03971 -0.09076 -0.00410 -0.01045 0.34732 R6 -0.01684 -0.05270 0.00215 -0.01157 -0.13236 A1 0.01967 0.02471 0.01724 -0.01734 0.02935 A2 0.00120 -0.00288 -0.00479 0.00029 -0.03881 A3 0.00272 -0.00732 0.01128 -0.01279 -0.01330 A4 -0.01235 -0.03654 0.00295 -0.01015 -0.07541 A5 0.01064 0.02823 0.00746 -0.00636 0.05779 A6 -0.02517 -0.06933 0.00459 -0.01822 -0.14468 A7 0.00121 0.00337 0.00026 0.00148 0.00448 D1 -0.00239 -0.00343 -0.00215 0.00087 -0.00372 D2 -0.00081 -0.00219 0.00001 -0.00059 -0.00476 D3 0.00121 0.00337 0.00026 0.00148 0.00448 R6 A1 A2 A3 A4 R6 0.46847 A1 0.02213 0.16003 A2 -0.01657 -0.00686 0.07851 A3 -0.01234 -0.02224 -0.01700 0.12682 A4 -0.05225 0.00689 -0.01174 -0.01188 -0.02423 A5 0.04309 0.01668 0.01281 0.01838 0.02944 A6 -0.10633 0.00701 -0.02544 -0.02399 -0.06032 A7 0.00479 -0.00181 0.01325 -0.00039 0.00149 D1 -0.00382 0.00147 -0.00197 0.00015 -0.00191 D2 -0.00342 0.00028 -0.00087 -0.00100 -0.00212 D3 0.00479 -0.00181 0.01325 -0.00039 0.00149 A5 A6 A7 D1 D2 A5 0.00162 A6 0.05155 -0.12349 A7 -0.00311 0.00547 0.01092 D1 0.00287 -0.00352 0.00183 0.01475 D2 0.00183 -0.00444 0.00014 0.00001 -0.00015 D3 -0.00311 0.00547 -0.00466 0.00183 0.00014 D3 D3 0.01092 ITU= -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.26523 0.00000 0.00498 0.01255 0.01740 Eigenvalues --- 0.03163 0.11940 0.15558 0.29048 0.53894 Eigenvalues --- 0.55569 0.56664 Eigenvalue 2 is 7.07D-07 Eigenvector: D2 D3 A7 A6 D1 1 0.99875 0.02657 0.02657 -0.02026 -0.01782 A4 A5 A2 R4 R3 1 -0.01251 0.00945 -0.00824 0.00607 -0.00247 Use linear search instead of GDIIS. RFO step: Lambda=-2.65232343D-01 EMin=-2.65231849D-01 I= 1 Eig= -2.65D-01 Dot1= -2.17D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.17D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.70D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.435) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02142269 RMS(Int)= 0.78883283 Iteration 2 RMS(Cart)= 0.17706327 RMS(Int)= 0.73532013 Iteration 3 RMS(Cart)= 0.07697449 RMS(Int)= 0.68940421 Iteration 4 RMS(Cart)= 0.03940720 RMS(Int)= 0.63834848 Iteration 5 RMS(Cart)= 0.05485988 RMS(Int)= 0.58973836 Iteration 6 RMS(Cart)= 0.05545698 RMS(Int)= 0.54350689 Iteration 7 RMS(Cart)= 0.05583393 RMS(Int)= 0.50036837 Iteration 8 RMS(Cart)= 0.05512607 RMS(Int)= 0.46098075 Iteration 9 RMS(Cart)= 0.05299903 RMS(Int)= 0.42620709 Iteration 10 RMS(Cart)= 0.04913397 RMS(Int)= 0.39698874 Iteration 11 RMS(Cart)= 0.04366680 RMS(Int)= 0.37366596 Iteration 12 RMS(Cart)= 0.03700079 RMS(Int)= 0.35496450 Iteration 13 RMS(Cart)= 0.03023475 RMS(Int)= 0.34086879 Iteration 14 RMS(Cart)= 0.02078213 RMS(Int)= 0.33120105 Iteration 15 RMS(Cart)= 0.00991792 RMS(Int)= 0.32498137 Iteration 16 RMS(Cart)= 0.00742264 RMS(Int)= 0.31997994 Iteration 17 RMS(Cart)= 0.00754147 RMS(Int)= 0.31482266 Iteration 18 RMS(Cart)= 0.00345781 RMS(Int)= 0.31156350 Iteration 19 RMS(Cart)= 0.00001758 RMS(Int)= 0.31154390 Iteration 20 RMS(Cart)= 0.00001605 RMS(Int)= 0.31152600 Iteration 21 RMS(Cart)= 0.00001481 RMS(Int)= 0.31150946 Iteration 22 RMS(Cart)= 0.00001380 RMS(Int)= 0.31149404 Iteration 23 RMS(Cart)= 0.00001296 RMS(Int)= 0.31147956 Iteration 24 RMS(Cart)= 0.00001225 RMS(Int)= 0.31146586 Iteration 25 RMS(Cart)= 0.00001165 RMS(Int)= 0.31145282 Iteration 26 RMS(Cart)= 0.00001113 RMS(Int)= 0.31144036 Iteration 27 RMS(Cart)= 0.00001068 RMS(Int)= 0.31142839 Iteration 28 RMS(Cart)= 0.00001029 RMS(Int)= 0.31141686 Iteration 29 RMS(Cart)= 0.00000994 RMS(Int)= 0.31140570 Iteration 30 RMS(Cart)= 0.00000964 RMS(Int)= 0.31139489 Iteration 31 RMS(Cart)= 0.00000937 RMS(Int)= 0.31138436 Iteration 32 RMS(Cart)= 0.00000913 RMS(Int)= 0.31137411 Iteration 33 RMS(Cart)= 0.00000891 RMS(Int)= 0.31136409 Iteration 34 RMS(Cart)= 0.00000872 RMS(Int)= 0.31135429 Iteration 35 RMS(Cart)= 0.00000855 RMS(Int)= 0.31134468 Iteration 36 RMS(Cart)= 0.00000839 RMS(Int)= 0.31133524 Iteration 37 RMS(Cart)= 0.00000824 RMS(Int)= 0.31132596 Iteration 38 RMS(Cart)= 0.00000811 RMS(Int)= 0.31131682 Iteration 39 RMS(Cart)= 0.00000799 RMS(Int)= 0.31130782 Iteration 40 RMS(Cart)= 0.00000788 RMS(Int)= 0.31129893 Iteration 41 RMS(Cart)= 0.00000778 RMS(Int)= 0.31129016 Iteration 42 RMS(Cart)= 0.00000769 RMS(Int)= 0.31128148 Iteration 43 RMS(Cart)= 0.00000761 RMS(Int)= 0.31127290 Iteration 44 RMS(Cart)= 0.00000753 RMS(Int)= 0.31126440 Iteration 45 RMS(Cart)= 0.00000746 RMS(Int)= 0.31125597 Iteration 46 RMS(Cart)= 0.00000739 RMS(Int)= 0.31124762 Iteration 47 RMS(Cart)= 0.00000733 RMS(Int)= 0.31123933 Iteration 48 RMS(Cart)= 0.00000728 RMS(Int)= 0.31123111 Iteration 49 RMS(Cart)= 0.00000723 RMS(Int)= 0.31122294 Iteration 50 RMS(Cart)= 0.00000718 RMS(Int)= 0.31121481 Iteration 51 RMS(Cart)= 0.00000714 RMS(Int)= 0.31120674 Iteration 52 RMS(Cart)= 0.00000709 RMS(Int)= 0.31119871 Iteration 53 RMS(Cart)= 0.00000706 RMS(Int)= 0.31119072 Iteration 54 RMS(Cart)= 0.00000702 RMS(Int)= 0.31118276 Iteration 55 RMS(Cart)= 0.00000699 RMS(Int)= 0.31117484 Iteration 56 RMS(Cart)= 0.00000696 RMS(Int)= 0.31116695 Iteration 57 RMS(Cart)= 0.00000694 RMS(Int)= 0.31115909 Iteration 58 RMS(Cart)= 0.00000691 RMS(Int)= 0.31115125 Iteration 59 RMS(Cart)= 0.00000689 RMS(Int)= 0.31114343 Iteration 60 RMS(Cart)= 0.00000687 RMS(Int)= 0.31113564 Iteration 61 RMS(Cart)= 0.00000685 RMS(Int)= 0.31112786 Iteration 62 RMS(Cart)= 0.00000683 RMS(Int)= 0.31112011 Iteration 63 RMS(Cart)= 0.00000682 RMS(Int)= 0.31111236 Iteration 64 RMS(Cart)= 0.00000680 RMS(Int)= 0.31110463 Iteration 65 RMS(Cart)= 0.00000679 RMS(Int)= 0.31109691 Iteration 66 RMS(Cart)= 0.00000678 RMS(Int)= 0.31108921 Iteration 67 RMS(Cart)= 0.00000677 RMS(Int)= 0.31108151 Iteration 68 RMS(Cart)= 0.00000676 RMS(Int)= 0.31107382 Iteration 69 RMS(Cart)= 0.00000675 RMS(Int)= 0.31106613 Iteration 70 RMS(Cart)= 0.00000674 RMS(Int)= 0.31105845 Iteration 71 RMS(Cart)= 0.00000674 RMS(Int)= 0.31105078 Iteration 72 RMS(Cart)= 0.00000673 RMS(Int)= 0.31104310 Iteration 73 RMS(Cart)= 0.00000673 RMS(Int)= 0.31103543 Iteration 74 RMS(Cart)= 0.00000673 RMS(Int)= 0.31102776 Iteration 75 RMS(Cart)= 0.00000672 RMS(Int)= 0.31102009 Iteration 76 RMS(Cart)= 0.00000672 RMS(Int)= 0.31101242 Iteration 77 RMS(Cart)= 0.00000672 RMS(Int)= 0.31100475 Iteration 78 RMS(Cart)= 0.00000672 RMS(Int)= 0.31099707 Iteration 79 RMS(Cart)= 0.00000672 RMS(Int)= 0.31098939 Iteration 80 RMS(Cart)= 0.00000673 RMS(Int)= 0.31098170 Iteration 81 RMS(Cart)= 0.00000673 RMS(Int)= 0.31097401 Iteration 82 RMS(Cart)= 0.00000673 RMS(Int)= 0.31096632 Iteration 83 RMS(Cart)= 0.00000673 RMS(Int)= 0.31095861 Iteration 84 RMS(Cart)= 0.00000674 RMS(Int)= 0.31095090 Iteration 85 RMS(Cart)= 0.00000674 RMS(Int)= 0.31094318 Iteration 86 RMS(Cart)= 0.00000675 RMS(Int)= 0.31093546 Iteration 87 RMS(Cart)= 0.00000675 RMS(Int)= 0.31092772 Iteration 88 RMS(Cart)= 0.00000676 RMS(Int)= 0.31091998 Iteration 89 RMS(Cart)= 0.00000677 RMS(Int)= 0.31091222 Iteration 90 RMS(Cart)= 0.00000677 RMS(Int)= 0.31090445 Iteration 91 RMS(Cart)= 0.00000678 RMS(Int)= 0.31089668 Iteration 92 RMS(Cart)= 0.00000679 RMS(Int)= 0.31088889 Iteration 93 RMS(Cart)= 0.00000680 RMS(Int)= 0.31088108 Iteration 94 RMS(Cart)= 0.00000681 RMS(Int)= 0.31087327 Iteration 95 RMS(Cart)= 0.00000682 RMS(Int)= 0.31086544 Iteration 96 RMS(Cart)= 0.00000683 RMS(Int)= 0.31085760 Iteration 97 RMS(Cart)= 0.00000684 RMS(Int)= 0.31084974 Iteration 98 RMS(Cart)= 0.00000685 RMS(Int)= 0.31084187 Iteration 99 RMS(Cart)= 0.00000686 RMS(Int)= 0.31083398 Iteration100 RMS(Cart)= 0.00000687 RMS(Int)= 0.31082608 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01677410 RMS(Int)= 0.78197489 Iteration 2 RMS(Cart)= 0.13978068 RMS(Int)= 0.74513409 Iteration 3 RMS(Cart)= 0.02504493 RMS(Int)= 0.69467399 Iteration 4 RMS(Cart)= 0.03663223 RMS(Int)= 0.64937615 Iteration 5 RMS(Cart)= 0.03793655 RMS(Int)= 0.60532246 Iteration 6 RMS(Cart)= 0.04012053 RMS(Int)= 0.56314065 Iteration 7 RMS(Cart)= 0.04194163 RMS(Int)= 0.52319644 Iteration 8 RMS(Cart)= 0.04346567 RMS(Int)= 0.48571685 Iteration 9 RMS(Cart)= 0.04475273 RMS(Int)= 0.45074585 Iteration 10 RMS(Cart)= 0.04571986 RMS(Int)= 0.41818912 Iteration 11 RMS(Cart)= 0.04582178 RMS(Int)= 0.38735977 Iteration 12 RMS(Cart)= 0.04540653 RMS(Int)= 0.35740406 Iteration 13 RMS(Cart)= 0.04281551 RMS(Int)= 0.33031745 Iteration 14 RMS(Cart)= 0.00302432 RMS(Int)= 0.32844836 New curvilinear step failed, DQL= 5.27D-01 SP=-2.99D-02. ITry= 2 IFail=1 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00838705 RMS(Int)= 0.78232009 Iteration 2 RMS(Cart)= 0.07470802 RMS(Int)= 0.76278560 Iteration 3 RMS(Cart)= 0.01369697 RMS(Int)= 0.71562783 Iteration 4 RMS(Cart)= 0.02078582 RMS(Int)= 0.67162522 Iteration 5 RMS(Cart)= 0.02179435 RMS(Int)= 0.62825021 Iteration 6 RMS(Cart)= 0.02187187 RMS(Int)= 0.58599071 Iteration 7 RMS(Cart)= 0.02059239 RMS(Int)= 0.54542621 Iteration 8 RMS(Cart)= 0.01776413 RMS(Int)= 0.50722877 Iteration 9 RMS(Cart)= 0.01333502 RMS(Int)= 0.47207840 Iteration 10 RMS(Cart)= 0.00786477 RMS(Int)= 0.44055014 Iteration 11 RMS(Cart)= 0.01127107 RMS(Int)= 0.41327372 Iteration 12 RMS(Cart)= 0.03475427 RMS(Int)= 0.39027817 Iteration 13 RMS(Cart)= 0.05072405 RMS(Int)= 0.37415784 Iteration 14 RMS(Cart)= 0.01778081 RMS(Int)= 0.36861773 Iteration 15 RMS(Cart)= 0.01310344 RMS(Int)= 0.36381090 Iteration 16 RMS(Cart)= 0.01082613 RMS(Int)= 0.35917829 Iteration 17 RMS(Cart)= 0.00923110 RMS(Int)= 0.35461877 Iteration 18 RMS(Cart)= 0.00798816 RMS(Int)= 0.35009937 Iteration 19 RMS(Cart)= 0.00688028 RMS(Int)= 0.34559238 Iteration 20 RMS(Cart)= 0.00593339 RMS(Int)= 0.34112081 Iteration 21 RMS(Cart)= 0.00513378 RMS(Int)= 0.33669266 Iteration 22 RMS(Cart)= 0.00446070 RMS(Int)= 0.33230580 Iteration 23 RMS(Cart)= 0.00389285 RMS(Int)= 0.32795119 Iteration 24 RMS(Cart)= 0.00341133 RMS(Int)= 0.32361430 Iteration 25 RMS(Cart)= 0.00300039 RMS(Int)= 0.31927476 Iteration 26 RMS(Cart)= 0.00264717 RMS(Int)= 0.31490399 Iteration 27 RMS(Cart)= 0.00234138 RMS(Int)= 0.31045904 Iteration 28 RMS(Cart)= 0.00207471 RMS(Int)= 0.30586768 Iteration 29 RMS(Cart)= 0.00184036 RMS(Int)= 0.30098612 Iteration 30 RMS(Cart)= 0.00163236 RMS(Int)= 0.29543908 Iteration 31 RMS(Cart)= 0.00144430 RMS(Int)= 0.28745789 Iteration 32 RMS(Cart)= 0.00126299 RMS(Int)= 0.48685601 Iteration 33 RMS(Cart)= 0.01933977 RMS(Int)= 0.48230818 Iteration 34 RMS(Cart)= 0.00902605 RMS(Int)= 0.43613206 Iteration 35 RMS(Cart)= 0.00664828 RMS(Int)= 0.38752862 Iteration 36 RMS(Cart)= 0.00552295 RMS(Int)= 0.33913118 Iteration 37 RMS(Cart)= 0.00420165 RMS(Int)= 0.29103368 Iteration 38 RMS(Cart)= 0.00243960 RMS(Int)= 0.24355725 Iteration 39 RMS(Cart)= 0.00466021 RMS(Int)= 0.19901647 Iteration 40 RMS(Cart)= 0.00600935 RMS(Int)= 0.18213495 Iteration 41 RMS(Cart)= 0.00255690 RMS(Int)= 0.17809027 Iteration 42 RMS(Cart)= 0.00268190 RMS(Int)= 0.17420250 Iteration 43 RMS(Cart)= 0.00290078 RMS(Int)= 0.17026330 Iteration 44 RMS(Cart)= 0.00317509 RMS(Int)= 0.16611907 Iteration 45 RMS(Cart)= 0.00349602 RMS(Int)= 0.16153008 Iteration 46 RMS(Cart)= 0.00386470 RMS(Int)= 0.15583752 Iteration 47 RMS(Cart)= 0.00430201 RMS(Int)= 0.14411847 Iteration 48 RMS(Cart)= 0.00503897 RMS(Int)= 0.64135047 Iteration 49 RMS(Cart)= 0.07399096 RMS(Int)= 0.62283144 Iteration 50 RMS(Cart)= 0.05133964 RMS(Int)= 0.58869991 Iteration 51 RMS(Cart)= 0.02920477 RMS(Int)= 0.55016956 Iteration 52 RMS(Cart)= 0.02063468 RMS(Int)= 0.51218196 Iteration 53 RMS(Cart)= 0.01378237 RMS(Int)= 0.47656292 Iteration 54 RMS(Cart)= 0.00701366 RMS(Int)= 0.44407059 Iteration 55 RMS(Cart)= 0.01702499 RMS(Int)= 0.41570609 Iteration 56 RMS(Cart)= 0.04647437 RMS(Int)= 0.39114522 Iteration 57 RMS(Cart)= 0.02818079 RMS(Int)= 0.38228539 Iteration 58 RMS(Cart)= 0.01440003 RMS(Int)= 0.37734791 Iteration 59 RMS(Cart)= 0.01152303 RMS(Int)= 0.37282740 Iteration 60 RMS(Cart)= 0.00987466 RMS(Int)= 0.36840204 Iteration 61 RMS(Cart)= 0.00860801 RMS(Int)= 0.36397175 Iteration 62 RMS(Cart)= 0.00748536 RMS(Int)= 0.35953343 Iteration 63 RMS(Cart)= 0.00650148 RMS(Int)= 0.35511231 Iteration 64 RMS(Cart)= 0.00565369 RMS(Int)= 0.35072140 Iteration 65 RMS(Cart)= 0.00492967 RMS(Int)= 0.34636354 Iteration 66 RMS(Cart)= 0.00431283 RMS(Int)= 0.34203398 Iteration 67 RMS(Cart)= 0.00378640 RMS(Int)= 0.33772204 Iteration 68 RMS(Cart)= 0.00333528 RMS(Int)= 0.33341136 Iteration 69 RMS(Cart)= 0.00294655 RMS(Int)= 0.32907855 Iteration 70 RMS(Cart)= 0.00260951 RMS(Int)= 0.32468908 Iteration 71 RMS(Cart)= 0.00231540 RMS(Int)= 0.32018745 Iteration 72 RMS(Cart)= 0.00205694 RMS(Int)= 0.31547160 Iteration 73 RMS(Cart)= 0.00182795 RMS(Int)= 0.31031033 Iteration 74 RMS(Cart)= 0.00162253 RMS(Int)= 0.30393310 Iteration 75 RMS(Cart)= 0.00143254 RMS(Int)= 0.28679341 Iteration 76 RMS(Cart)= 0.00119668 RMS(Int)= 0.50002161 Iteration 77 RMS(Cart)= 0.01768388 RMS(Int)= 0.49439198 Iteration 78 RMS(Cart)= 0.00917336 RMS(Int)= 0.44758337 Iteration 79 RMS(Cart)= 0.00679802 RMS(Int)= 0.39895903 Iteration 80 RMS(Cart)= 0.00574959 RMS(Int)= 0.35051499 Iteration 81 RMS(Cart)= 0.00455253 RMS(Int)= 0.30233295 Iteration 82 RMS(Cart)= 0.00282266 RMS(Int)= 0.25464886 Iteration 83 RMS(Cart)= 0.00351122 RMS(Int)= 0.20879811 Iteration 84 RMS(Cart)= 0.00737152 RMS(Int)= 0.18048839 Iteration 85 RMS(Cart)= 0.00261308 RMS(Int)= 0.17647669 Iteration 86 RMS(Cart)= 0.00275353 RMS(Int)= 0.17259105 Iteration 87 RMS(Cart)= 0.00298238 RMS(Int)= 0.16863782 Iteration 88 RMS(Cart)= 0.00326584 RMS(Int)= 0.16446078 Iteration 89 RMS(Cart)= 0.00359576 RMS(Int)= 0.15980180 Iteration 90 RMS(Cart)= 0.00397344 RMS(Int)= 0.15391067 Iteration 91 RMS(Cart)= 0.00442258 RMS(Int)= 0.13992057 Iteration 92 RMS(Cart)= 0.00526229 RMS(Int)= 0.64659504 Iteration 93 RMS(Cart)= 0.07780676 RMS(Int)= 0.62701079 Iteration 94 RMS(Cart)= 0.04955178 RMS(Int)= 0.59218398 Iteration 95 RMS(Cart)= 0.02807578 RMS(Int)= 0.55320071 Iteration 96 RMS(Cart)= 0.02055307 RMS(Int)= 0.51493902 Iteration 97 RMS(Cart)= 0.01438417 RMS(Int)= 0.47911772 Iteration 98 RMS(Cart)= 0.00773890 RMS(Int)= 0.44651804 Iteration 99 RMS(Cart)= 0.01329602 RMS(Int)= 0.41796229 Iteration100 RMS(Cart)= 0.04057475 RMS(Int)= 0.39325298 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00419352 RMS(Int)= 0.78172515 Iteration 2 RMS(Cart)= 0.03785958 RMS(Int)= 0.77217970 Iteration 3 RMS(Cart)= 0.00822212 RMS(Int)= 0.72697772 Iteration 4 RMS(Cart)= 0.01030146 RMS(Int)= 0.68281632 Iteration 5 RMS(Cart)= 0.00913549 RMS(Int)= 0.63770867 Iteration 6 RMS(Cart)= 0.00486298 RMS(Int)= 0.59014904 Iteration 7 RMS(Cart)= 0.00910023 RMS(Int)= 0.54391711 Iteration 8 RMS(Cart)= 0.01555578 RMS(Int)= 0.51361632 Iteration 9 RMS(Cart)= 0.00723046 RMS(Int)= 0.50342452 Iteration 10 RMS(Cart)= 0.00458428 RMS(Int)= 0.49693857 Iteration 11 RMS(Cart)= 0.00359448 RMS(Int)= 0.49161528 Iteration 12 RMS(Cart)= 0.00305583 RMS(Int)= 0.48682359 Iteration 13 RMS(Cart)= 0.00269330 RMS(Int)= 0.48232738 Iteration 14 RMS(Cart)= 0.00241773 RMS(Int)= 0.47801475 Iteration 15 RMS(Cart)= 0.00219278 RMS(Int)= 0.47382349 Iteration 16 RMS(Cart)= 0.00200109 RMS(Int)= 0.46971440 Iteration 17 RMS(Cart)= 0.00183348 RMS(Int)= 0.46565977 Iteration 18 RMS(Cart)= 0.00168428 RMS(Int)= 0.46163759 Iteration 19 RMS(Cart)= 0.00155005 RMS(Int)= 0.45762811 Iteration 20 RMS(Cart)= 0.00142831 RMS(Int)= 0.45361105 Iteration 21 RMS(Cart)= 0.00131728 RMS(Int)= 0.44956258 Iteration 22 RMS(Cart)= 0.00121561 RMS(Int)= 0.44545067 Iteration 23 RMS(Cart)= 0.00112211 RMS(Int)= 0.44122606 Iteration 24 RMS(Cart)= 0.00103612 RMS(Int)= 0.43680026 Iteration 25 RMS(Cart)= 0.00095663 RMS(Int)= 0.43197942 Iteration 26 RMS(Cart)= 0.00088314 RMS(Int)= 0.42616019 Iteration 27 RMS(Cart)= 0.00081489 RMS(Int)= 0.41421845 Iteration 28 RMS(Cart)= 0.00074985 RMS(Int)= 0.36941178 Iteration 29 RMS(Cart)= 0.01104443 RMS(Int)= 0.36522162 Iteration 30 RMS(Cart)= 0.00379793 RMS(Int)= 0.32220239 Iteration 31 RMS(Cart)= 0.00134246 RMS(Int)= 0.27291171 Iteration 32 RMS(Cart)= 0.00215006 RMS(Int)= 0.22760087 Iteration 33 RMS(Cart)= 0.00244365 RMS(Int)= 0.21121520 Iteration 34 RMS(Cart)= 0.00103388 RMS(Int)= 0.20678004 Iteration 35 RMS(Cart)= 0.00101626 RMS(Int)= 0.20271281 Iteration 36 RMS(Cart)= 0.00104466 RMS(Int)= 0.19874598 Iteration 37 RMS(Cart)= 0.00109144 RMS(Int)= 0.19476341 Iteration 38 RMS(Cart)= 0.00114957 RMS(Int)= 0.19066710 Iteration 39 RMS(Cart)= 0.00121727 RMS(Int)= 0.18631292 Iteration 40 RMS(Cart)= 0.00129584 RMS(Int)= 0.18136497 Iteration 41 RMS(Cart)= 0.00139226 RMS(Int)= 0.17435418 Iteration 42 RMS(Cart)= 0.00154262 RMS(Int)= 0.59240745 Iteration 43 RMS(Cart)= 0.01583052 RMS(Int)= 0.58819709 Iteration 44 RMS(Cart)= 0.00599822 RMS(Int)= 0.55163785 Iteration 45 RMS(Cart)= 0.00596962 RMS(Int)= 0.52025712 Iteration 46 RMS(Cart)= 0.00184953 RMS(Int)= 0.51456458 Iteration 47 RMS(Cart)= 0.00151309 RMS(Int)= 0.50985687 Iteration 48 RMS(Cart)= 0.00135419 RMS(Int)= 0.50552835 Iteration 49 RMS(Cart)= 0.00125084 RMS(Int)= 0.50138745 Iteration 50 RMS(Cart)= 0.00117126 RMS(Int)= 0.49734705 Iteration 51 RMS(Cart)= 0.00110390 RMS(Int)= 0.49335687 Iteration 52 RMS(Cart)= 0.00104372 RMS(Int)= 0.48938101 Iteration 53 RMS(Cart)= 0.00098828 RMS(Int)= 0.48538746 Iteration 54 RMS(Cart)= 0.00093631 RMS(Int)= 0.48134040 Iteration 55 RMS(Cart)= 0.00088714 RMS(Int)= 0.47719022 Iteration 56 RMS(Cart)= 0.00083970 RMS(Int)= 0.47285406 Iteration 57 RMS(Cart)= 0.00079615 RMS(Int)= 0.46815244 Iteration 58 RMS(Cart)= 0.00075435 RMS(Int)= 0.46255796 Iteration 59 RMS(Cart)= 0.00071644 RMS(Int)= 0.45225110 Iteration 60 RMS(Cart)= 0.00068980 RMS(Int)= 0.33061096 Iteration 61 RMS(Cart)= 0.01003798 RMS(Int)= 0.32680728 Iteration 62 RMS(Cart)= 0.00365424 RMS(Int)= 0.28576684 Iteration 63 RMS(Cart)= 0.00105294 RMS(Int)= 0.23745053 Iteration 64 RMS(Cart)= 0.00285573 RMS(Int)= 0.21092764 Iteration 65 RMS(Cart)= 0.00099301 RMS(Int)= 0.20663382 Iteration 66 RMS(Cart)= 0.00099371 RMS(Int)= 0.20260846 Iteration 67 RMS(Cart)= 0.00102855 RMS(Int)= 0.19864800 Iteration 68 RMS(Cart)= 0.00107879 RMS(Int)= 0.19464676 Iteration 69 RMS(Cart)= 0.00113946 RMS(Int)= 0.19050059 Iteration 70 RMS(Cart)= 0.00120972 RMS(Int)= 0.18603531 Iteration 71 RMS(Cart)= 0.00129193 RMS(Int)= 0.18078593 Iteration 72 RMS(Cart)= 0.00139696 RMS(Int)= 0.17191355 Iteration 73 RMS(Cart)= 0.00159543 RMS(Int)= 0.60969178 Iteration 74 RMS(Cart)= 0.02232097 RMS(Int)= 0.60329978 Iteration 75 RMS(Cart)= 0.00966891 RMS(Int)= 0.56740571 Iteration 76 RMS(Cart)= 0.00775176 RMS(Int)= 0.52472587 Iteration 77 RMS(Cart)= 0.00397603 RMS(Int)= 0.51517148 Iteration 78 RMS(Cart)= 0.00248593 RMS(Int)= 0.50932540 Iteration 79 RMS(Cart)= 0.00201777 RMS(Int)= 0.50445133 Iteration 80 RMS(Cart)= 0.00177478 RMS(Int)= 0.49999350 Iteration 81 RMS(Cart)= 0.00161229 RMS(Int)= 0.49575521 Iteration 82 RMS(Cart)= 0.00148717 RMS(Int)= 0.49164416 Iteration 83 RMS(Cart)= 0.00138255 RMS(Int)= 0.48760774 Iteration 84 RMS(Cart)= 0.00129093 RMS(Int)= 0.48361065 Iteration 85 RMS(Cart)= 0.00120820 RMS(Int)= 0.47962468 Iteration 86 RMS(Cart)= 0.00113222 RMS(Int)= 0.47562285 Iteration 87 RMS(Cart)= 0.00106170 RMS(Int)= 0.47157398 Iteration 88 RMS(Cart)= 0.00099582 RMS(Int)= 0.46743497 Iteration 89 RMS(Cart)= 0.00093406 RMS(Int)= 0.46313488 Iteration 90 RMS(Cart)= 0.00087611 RMS(Int)= 0.45853169 Iteration 91 RMS(Cart)= 0.00082181 RMS(Int)= 0.45324713 Iteration 92 RMS(Cart)= 0.00077132 RMS(Int)= 0.44540018 Iteration 93 RMS(Cart)= 0.00072706 RMS(Int)= 0.33049505 Iteration 94 RMS(Cart)= 0.01024801 RMS(Int)= 0.32746412 Iteration 95 RMS(Cart)= 0.00371678 RMS(Int)= 0.28670091 Iteration 96 RMS(Cart)= 0.00102140 RMS(Int)= 0.23829537 Iteration 97 RMS(Cart)= 0.00288291 RMS(Int)= 0.21090303 Iteration 98 RMS(Cart)= 0.00099518 RMS(Int)= 0.20660359 Iteration 99 RMS(Cart)= 0.00099549 RMS(Int)= 0.20257680 Iteration100 RMS(Cart)= 0.00103009 RMS(Int)= 0.19861619 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.32D-02 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00209676 RMS(Int)= 0.00847047 New curvilinear step failed, DQL= 3.13D+00 SP=-8.15D-02. ITry= 5 IFail=1 DXMaxC= 3.73D-03 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00104838 RMS(Int)= 0.00421723 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00421715 ITry= 6 IFail=0 DXMaxC= 1.87D-03 DCOld= 1.00D+10 DXMaxT= 4.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82166 0.00000 0.00000 -0.03265 -0.00010 1.82156 R2 1.83726 -0.00001 0.00000 -0.08836 -0.00028 1.83698 R3 3.66093 -0.00033 0.00000 -0.03602 -0.00011 3.66081 R4 4.86796 0.00003 0.00000 -0.00313 -0.00001 4.86795 R5 1.82335 0.00019 0.00000 -0.21259 -0.00066 1.82269 R6 1.82465 -0.00038 0.00000 -0.13497 -0.00042 1.82423 A1 1.85023 -0.00076 0.00000 0.03300 0.00010 1.85033 A2 2.81802 -0.00017 0.00000 -0.09860 -0.00031 2.81771 A3 1.86363 -0.00047 0.00000 -0.02124 -0.00007 1.86357 A4 3.14479 -0.00035 0.00000 -0.35223 -0.00110 3.14369 A5 3.98372 -0.00030 0.00000 0.14472 0.00045 3.98418 A6 3.14490 -0.00036 0.00000 -0.35852 -0.00112 3.14378 A7 2.45852 -0.00026 0.00000 0.02313 0.00007 2.45859 D1 1.69352 0.00041 0.00000 -0.01670 -0.00005 1.69347 D2 -2.01147 0.00000 0.00000 -0.01586 -0.00053 -2.01200 D3 2.45852 -0.00026 0.00000 0.02313 0.00007 2.45859 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-1.157087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.197859 0.846990 0.236048 2 1 0 2.118595 0.707133 -0.012637 3 1 0 1.008414 1.781818 0.048521 4 8 0 0.627800 3.644884 -0.321530 5 1 0 0.204696 3.919184 -1.143755 6 1 0 0.253814 4.192112 0.380297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963929 0.000000 3 H 0.972089 1.546347 0.000000 4 O 2.909307 3.308816 1.937220 0.000000 5 H 3.511211 3.906368 2.576009 0.964526 0.000000 6 H 3.478774 3.972013 2.547355 0.965343 1.549076 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.534200 -0.065487 -0.093852 2 1 0 1.860076 0.471617 0.637232 3 1 0 0.564199 -0.032249 -0.039534 4 8 0 -1.369105 0.029553 0.066938 5 1 0 -1.883581 0.648757 -0.464298 6 1 0 -1.861459 -0.800657 0.081910 --------------------------------------------------------------------- Rotational constants (GHZ): 233.8260632 6.3715814 6.3266750 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4153853885 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.07D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000865 0.000006 -0.000011 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=2371400. 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. SCF Done: E(RB3LYP) = -152.877475701 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000698559 -0.000649005 0.000193497 2 1 0.000145122 0.000459232 0.000081983 3 1 0.000341484 0.000433613 -0.000405068 4 8 0.001531305 -0.000323547 0.000627657 5 1 -0.000938803 0.000175162 -0.000153353 6 1 -0.000380547 -0.000095456 -0.000344717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531305 RMS 0.000563021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776163 RMS 0.000341594 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56160 R2 0.00933 0.57416 R3 -0.00194 -0.00691 0.03942 R4 0.00465 0.00949 -0.00362 0.02543 R5 -0.00116 0.01884 -0.03032 0.03057 0.59523 R6 0.01130 0.02718 -0.01685 0.01847 0.04810 A1 0.01733 0.01832 0.01850 -0.02006 0.01544 A2 -0.00403 -0.01886 0.00015 -0.00431 -0.07719 A3 0.01357 0.02328 0.00420 -0.00104 0.05544 A4 -0.00188 -0.00896 -0.00143 0.00292 -0.01748 A5 -0.00025 -0.00105 0.01279 -0.01940 -0.00507 A6 -0.00853 -0.02677 -0.00081 0.00366 -0.05802 A7 0.00089 0.00271 0.00017 0.00092 0.00348 D1 -0.00263 -0.00431 -0.00174 0.00079 -0.00610 D2 -0.00023 -0.00072 -0.00017 0.00016 -0.00178 D3 0.00089 0.00271 0.00017 0.00092 0.00348 R6 A1 A2 A3 A4 R6 0.59992 A1 0.01182 0.16127 A2 -0.04372 -0.00659 0.09232 A3 0.03786 -0.02650 -0.02595 0.14624 A4 -0.00851 -0.00011 -0.00510 0.00754 0.02028 A5 -0.00385 0.02305 0.01071 -0.00159 -0.00873 A6 -0.03986 -0.00595 -0.00513 0.00729 0.02686 A7 0.00388 -0.00133 0.01162 -0.00105 -0.00228 D1 -0.00541 0.00127 -0.00021 -0.00022 0.00028 D2 -0.00114 -0.00017 -0.00017 0.00008 0.00088 D3 0.00388 -0.00133 0.01162 -0.00105 -0.00228 A5 A6 A7 D1 D2 A5 0.03536 A6 -0.02115 0.05142 A7 -0.00018 -0.00252 0.01132 D1 0.00139 0.00159 0.00152 0.01502 D2 -0.00067 0.00158 -0.00014 0.00018 0.00006 D3 -0.00018 -0.00252 -0.00425 0.00152 -0.00014 D3 D3 0.01132 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00495 0.01251 0.01741 0.03158 Eigenvalues --- 0.05147 0.11957 0.16002 0.52551 0.55568 Eigenvalues --- 0.56571 0.68718 RFO step: Lambda=-1.16609830D-04 EMin= 9.18712250D-07 Quartic linear search produced a step of 1.92609. Iteration 1 RMS(Cart)= 0.01267715 RMS(Int)= 0.16735168 Iteration 2 RMS(Cart)= 0.00129856 RMS(Int)= 0.11772921 Iteration 3 RMS(Cart)= 0.00107056 RMS(Int)= 0.06805935 Iteration 4 RMS(Cart)= 0.00100319 RMS(Int)= 0.01837209 Iteration 5 RMS(Cart)= 0.00036811 RMS(Int)= 0.00060454 Iteration 6 RMS(Cart)= 0.00002013 RMS(Int)= 0.00060238 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00060238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82156 0.00005 -0.00019 0.00087 0.00069 1.82225 R2 1.83698 0.00013 -0.00053 0.00153 0.00100 1.83798 R3 3.66081 -0.00036 -0.00022 0.00010 -0.00009 3.66072 R4 4.86795 0.00008 -0.00002 -0.00733 -0.00740 4.86055 R5 1.82269 0.00050 -0.00128 0.00237 0.00118 1.82387 R6 1.82423 -0.00016 -0.00081 0.00127 0.00046 1.82469 A1 1.85033 -0.00078 0.00019 -0.00723 -0.00703 1.84330 A2 2.81771 -0.00024 -0.00060 0.00127 0.00104 2.81875 A3 1.86357 -0.00039 -0.00013 -0.00702 -0.00711 1.85646 A4 3.14369 -0.00032 -0.00212 0.00346 -0.00104 3.14265 A5 3.98418 -0.00035 0.00087 -0.01494 -0.01411 3.97006 A6 3.14378 -0.00033 -0.00216 0.00734 0.00531 3.14909 A7 2.45859 -0.00025 0.00014 -0.05998 -0.05984 2.39875 D1 1.69347 0.00041 -0.00010 0.04993 0.04982 1.74329 D2 -2.01200 0.00000 -0.00102 -0.72782 -0.72883 -2.74083 D3 2.45859 -0.00025 0.00014 -0.05998 -0.05984 2.39875 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.028808 0.001800 NO RMS Displacement 0.013798 0.001200 NO Predicted change in Energy=-3.660218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.192665 0.848956 0.233683 2 1 0 2.117243 0.712593 -0.003847 3 1 0 1.008634 1.784743 0.042845 4 8 0 0.642543 3.650412 -0.328484 5 1 0 0.194078 3.918549 -1.139962 6 1 0 0.256015 4.176868 0.382711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964292 0.000000 3 H 0.972617 1.542951 0.000000 4 O 2.909780 3.303167 1.937171 0.000000 5 H 3.508059 3.907361 2.572093 0.965150 0.000000 6 H 3.460421 3.951556 2.530653 0.965586 1.545671 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.533383 -0.065442 -0.094696 2 1 0 1.854339 0.470616 0.639803 3 1 0 0.562941 -0.029744 -0.040367 4 8 0 -1.369987 0.033083 0.071299 5 1 0 -1.882747 0.627412 -0.490275 6 1 0 -1.841701 -0.809412 0.078014 --------------------------------------------------------------------- Rotational constants (GHZ): 231.0828514 6.3763558 6.3351865 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4191587967 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.06D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005146 0.000051 -0.000389 Ang= 0.59 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877530280 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000105938 0.000171120 -0.000157948 2 1 -0.000048832 -0.000023527 0.000242375 3 1 -0.000011050 0.000092605 -0.000279719 4 8 0.000672473 0.000307600 0.000312892 5 1 -0.000441211 -0.000306433 -0.000082177 6 1 -0.000065442 -0.000241365 -0.000035423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672473 RMS 0.000260121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366623 RMS 0.000190961 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -5.46D-05 DEPred=-3.66D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 7.3198D-01 2.2070D+00 Trust test= 1.49D+00 RLast= 7.36D-01 DXMaxT set to 7.32D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56275 R2 0.01142 0.57794 R3 -0.00405 -0.01057 0.04184 R4 0.00708 0.01389 -0.00788 0.03054 R5 -0.00028 0.02028 -0.03057 0.03224 0.59461 R6 0.01125 0.02722 -0.01785 0.01851 0.04909 A1 0.01061 0.00644 0.02802 -0.03389 0.01293 A2 -0.00388 -0.01782 -0.00641 -0.00312 -0.07117 A3 0.00920 0.01565 0.00962 -0.00992 0.05453 A4 -0.00416 -0.01302 0.00198 -0.00179 -0.01849 A5 -0.00171 -0.00372 0.01557 -0.02252 -0.00628 A6 -0.01096 -0.03100 0.00208 -0.00127 -0.05839 A7 0.00051 0.00216 -0.00024 0.00028 0.00422 D1 -0.00257 -0.00444 0.00015 0.00064 -0.00793 D2 -0.00023 -0.00071 -0.00020 0.00018 -0.00177 D3 0.00051 0.00216 -0.00024 0.00028 0.00422 R6 A1 A2 A3 A4 R6 0.59908 A1 0.01000 0.19512 A2 -0.04848 -0.01961 0.06538 A3 0.03610 -0.00598 -0.03773 0.15821 A4 -0.00900 0.01172 -0.00875 0.01483 0.02439 A5 -0.00372 0.03179 0.01089 0.00414 -0.00577 A6 -0.04096 0.00522 -0.01230 0.01371 0.03084 A7 0.00308 -0.00125 0.00688 -0.00157 -0.00212 D1 -0.00391 0.00478 0.00838 0.00312 0.00123 D2 -0.00115 -0.00023 -0.00022 0.00003 0.00086 D3 0.00308 -0.00125 0.00688 -0.00157 -0.00212 A5 A6 A7 D1 D2 A5 0.03722 A6 -0.01795 0.05484 A7 0.00036 -0.00292 0.01063 D1 0.00119 0.00364 0.00300 0.01230 D2 -0.00068 0.00155 -0.00015 0.00020 0.00006 D3 0.00036 -0.00292 -0.00494 0.00300 -0.00015 D3 D3 0.01063 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00326 0.00749 0.01766 0.03180 Eigenvalues --- 0.03735 0.13362 0.20636 0.52277 0.55609 Eigenvalues --- 0.56816 0.68846 Eigenvalue 1 is 7.51D-08 Eigenvector: D2 D3 A7 D1 A6 1 0.99701 0.04539 0.04539 -0.02816 -0.02552 A5 A2 R4 R3 R5 1 0.01325 -0.01202 0.00779 -0.00344 -0.00250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.63148570D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02056 -1.02056 Iteration 1 RMS(Cart)= 0.02726896 RMS(Int)= 0.25916530 Iteration 2 RMS(Cart)= 0.00349335 RMS(Int)= 0.20915872 Iteration 3 RMS(Cart)= 0.00244370 RMS(Int)= 0.15982299 Iteration 4 RMS(Cart)= 0.00246259 RMS(Int)= 0.11126363 Iteration 5 RMS(Cart)= 0.00248429 RMS(Int)= 0.06332731 Iteration 6 RMS(Cart)= 0.00242329 RMS(Int)= 0.01584508 Iteration 7 RMS(Cart)= 0.00034661 RMS(Int)= 0.00361391 Iteration 8 RMS(Cart)= 0.00048480 RMS(Int)= 0.00360597 Iteration 9 RMS(Cart)= 0.00002576 RMS(Int)= 0.00360595 Iteration 10 RMS(Cart)= 0.00000144 RMS(Int)= 0.00360595 Iteration 11 RMS(Cart)= 0.00000008 RMS(Int)= 0.00360595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82225 -0.00011 0.00070 0.00008 0.00075 1.82300 R2 1.83798 -0.00015 0.00102 0.00039 0.00144 1.83941 R3 3.66072 -0.00006 -0.00009 0.00148 0.00139 3.66211 R4 4.86055 -0.00025 -0.00755 -0.02257 -0.03001 4.83055 R5 1.82387 0.00036 0.00120 0.00198 0.00286 1.82673 R6 1.82469 -0.00013 0.00047 0.00098 0.00145 1.82614 A1 1.84330 0.00017 -0.00718 0.00204 -0.00506 1.83824 A2 2.81875 -0.00015 0.00106 -0.00101 -0.00167 2.81707 A3 1.85646 0.00024 -0.00725 0.00145 -0.00614 1.85032 A4 3.14265 0.00000 -0.00106 -0.00052 -0.01260 3.13005 A5 3.97006 -0.00016 -0.01440 -0.02021 -0.03427 3.93580 A6 3.14909 0.00003 0.00542 0.00910 0.00541 3.15450 A7 2.39875 -0.00018 -0.06107 -0.05218 -0.11325 2.28550 D1 1.74329 0.00037 0.05084 0.05859 0.10917 1.85247 D2 -2.74083 0.00000 -0.74381 -0.31841 -1.06194 2.48041 D3 2.39875 -0.00018 -0.06107 -0.05218 -0.11325 2.28550 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000191 0.000300 YES Maximum Displacement 0.062004 0.001800 NO RMS Displacement 0.034192 0.001200 NO Predicted change in Energy=-6.266229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.180822 0.851532 0.215065 2 1 0 2.119370 0.728572 0.028964 3 1 0 1.001701 1.789320 0.025509 4 8 0 0.669823 3.662704 -0.342965 5 1 0 0.167712 3.911037 -1.130783 6 1 0 0.271751 4.148957 0.391155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964689 0.000000 3 H 0.973376 1.540903 0.000000 4 O 2.911220 3.293728 1.937907 0.000000 5 H 3.492602 3.909229 2.556215 0.966666 0.000000 6 H 3.424972 3.904346 2.496881 0.966352 1.543932 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.531426 -0.057640 -0.100424 2 1 0 1.843875 0.415137 0.680270 3 1 0 0.559943 -0.025588 -0.048884 4 8 0 -1.372626 0.036635 0.080680 5 1 0 -1.871691 0.606634 -0.519718 6 1 0 -1.802526 -0.828142 0.046284 --------------------------------------------------------------------- Rotational constants (GHZ): 225.0275647 6.3833801 6.3551065 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4251960619 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.03D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014917 0.000221 -0.000648 Ang= -1.71 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877597890 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000248839 0.000967875 -0.000286310 2 1 -0.000347811 -0.000310060 0.000284812 3 1 0.000103837 -0.000394019 -0.000340305 4 8 -0.000915844 0.000899265 -0.000102909 5 1 0.000526171 -0.000798027 0.000727823 6 1 0.000384809 -0.000365034 -0.000283110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967875 RMS 0.000533525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728723 RMS 0.000388493 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.76D-05 DEPred=-6.27D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.2310D+00 3.2417D+00 Trust test= 1.08D+00 RLast= 1.08D+00 DXMaxT set to 1.23D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56364 R2 0.01308 0.58009 R3 -0.00510 -0.01155 0.04207 R4 0.00840 0.01628 -0.00936 0.03249 R5 0.00292 0.02401 -0.03205 0.03681 0.60090 R6 0.01262 0.02844 -0.01810 0.02043 0.05091 A1 0.00858 0.00224 0.03082 -0.03693 0.00469 A2 -0.00407 -0.01545 -0.00898 -0.00319 -0.06550 A3 0.00867 0.01432 0.01060 -0.01073 0.05183 A4 -0.00403 -0.01122 0.00024 -0.00148 -0.01442 A5 -0.00237 -0.00477 0.01615 -0.02348 -0.00822 A6 -0.01064 -0.02888 0.00014 -0.00068 -0.05369 A7 -0.00012 0.00144 0.00003 -0.00063 0.00304 D1 -0.00217 -0.00477 0.00078 0.00115 -0.00902 D2 -0.00025 -0.00077 -0.00015 0.00014 -0.00190 D3 -0.00012 0.00144 0.00003 -0.00063 0.00304 R6 A1 A2 A3 A4 R6 0.59935 A1 0.00632 0.19957 A2 -0.04500 -0.01800 0.05764 A3 0.03481 -0.00492 -0.03663 0.15840 A4 -0.00666 0.01209 -0.01319 0.01531 0.02190 A5 -0.00448 0.03336 0.01052 0.00459 -0.00616 A6 -0.03836 0.00514 -0.01670 0.01407 0.02843 A7 0.00275 0.00040 0.00568 -0.00103 -0.00297 D1 -0.00479 0.00339 0.01138 0.00249 0.00304 D2 -0.00121 -0.00019 -0.00015 0.00004 0.00089 D3 0.00275 0.00040 0.00568 -0.00103 -0.00297 A5 A6 A7 D1 D2 A5 0.03767 A6 -0.01847 0.05255 A7 0.00074 -0.00390 0.01085 D1 0.00109 0.00551 0.00324 0.01125 D2 -0.00066 0.00158 -0.00012 0.00016 0.00006 D3 0.00074 -0.00390 -0.00472 0.00324 -0.00012 D3 D3 0.01085 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00247 0.00337 0.01085 0.02072 Eigenvalues --- 0.03233 0.13279 0.21466 0.52603 0.55599 Eigenvalues --- 0.56813 0.68906 Eigenvalue 1 is 4.81D-05 Eigenvector: D2 D1 A7 D3 A5 1 0.99008 -0.07562 0.06975 0.06975 0.04345 R4 A4 R3 A2 A6 1 0.04062 0.02529 -0.00813 0.00431 0.00338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.82864724D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24027 -0.01718 -0.22309 Iteration 1 RMS(Cart)= 0.00784742 RMS(Int)= 0.13439652 Iteration 2 RMS(Cart)= 0.00631621 RMS(Int)= 0.09909167 Iteration 3 RMS(Cart)= 0.00474627 RMS(Int)= 0.05321221 Iteration 4 RMS(Cart)= 0.00235494 RMS(Int)= 0.00386334 Iteration 5 RMS(Cart)= 0.00003596 RMS(Int)= 0.00015679 Iteration 6 RMS(Cart)= 0.00000643 RMS(Int)= 0.00015678 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82300 -0.00036 0.00033 -0.00054 -0.00021 1.82279 R2 1.83941 -0.00065 0.00057 -0.00137 -0.00080 1.83861 R3 3.66211 0.00027 0.00031 0.00042 0.00089 3.66301 R4 4.83055 -0.00062 -0.00886 -0.03881 -0.04786 4.78269 R5 1.82673 -0.00061 0.00095 -0.00276 -0.00165 1.82508 R6 1.82614 -0.00056 0.00045 -0.00205 -0.00160 1.82454 A1 1.83824 0.00073 -0.00279 0.00060 -0.00219 1.83605 A2 2.81707 -0.00001 -0.00017 -0.01993 -0.01989 2.79718 A3 1.85032 0.00038 -0.00306 -0.00086 -0.00410 1.84622 A4 3.13005 0.00001 -0.00326 0.00834 0.00523 3.13529 A5 3.93580 0.00003 -0.01138 -0.03167 -0.04288 3.89291 A6 3.15450 -0.00002 0.00248 -0.01616 -0.01411 3.14038 A7 2.28550 0.00001 -0.04056 -0.00579 -0.04636 2.23914 D1 1.85247 0.00022 0.03735 0.05212 0.08946 1.94192 D2 2.48041 0.00000 -0.41775 -0.22033 -0.63808 1.84234 D3 2.28550 0.00001 -0.04056 -0.00579 -0.04636 2.23914 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.039597 0.001800 NO RMS Displacement 0.021164 0.001200 NO Predicted change in Energy=-2.568356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.172464 0.853595 0.194780 2 1 0 2.118108 0.732432 0.048177 3 1 0 1.005290 1.795326 0.016363 4 8 0 0.683835 3.672784 -0.342992 5 1 0 0.155184 3.890083 -1.121494 6 1 0 0.276298 4.147902 0.392110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964580 0.000000 3 H 0.972953 1.539194 0.000000 4 O 2.911320 3.294817 1.938380 0.000000 5 H 3.462325 3.897686 2.530891 0.965793 0.000000 6 H 3.419724 3.895637 2.491431 0.965505 1.540174 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.529217 -0.046932 -0.106728 2 1 0 1.844793 0.334764 0.721000 3 1 0 0.558523 -0.022533 -0.045137 4 8 0 -1.374494 0.032473 0.088047 5 1 0 -1.842193 0.631611 -0.507810 6 1 0 -1.798908 -0.828165 -0.018609 --------------------------------------------------------------------- Rotational constants (GHZ): 222.2936231 6.3888053 6.3701052 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4509849015 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.01D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 -0.037790 0.000306 0.000353 Ang= -4.33 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877630710 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000378697 0.000700771 -0.000181592 2 1 -0.000207004 -0.000548501 0.000242860 3 1 -0.000089148 0.000137717 -0.000355748 4 8 -0.000559236 0.000212395 -0.000032007 5 1 0.000252022 -0.000566196 -0.000343876 6 1 0.000224668 0.000063814 0.000670363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700771 RMS 0.000379238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105449 RMS 0.000414599 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -3.28D-05 DEPred=-2.57D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 2.0704D+00 1.9540D+00 Trust test= 1.28D+00 RLast= 6.51D-01 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56244 R2 0.01234 0.58318 R3 -0.00519 -0.01280 0.04246 R4 0.00632 0.01363 -0.00906 0.02941 R5 0.00481 0.03519 -0.03527 0.03627 0.62601 R6 0.01605 0.04322 -0.02210 0.02153 0.08105 A1 0.01688 0.02101 0.02687 -0.02779 0.02992 A2 -0.00890 -0.02701 -0.00646 -0.00828 -0.08194 A3 0.01573 0.03139 0.00686 -0.00337 0.07638 A4 0.00047 -0.00005 -0.00224 0.00310 0.00204 A5 -0.00193 -0.00281 0.01562 -0.02336 -0.00417 A6 -0.00575 -0.01895 -0.00181 0.00513 -0.04197 A7 0.00023 0.00249 -0.00023 -0.00033 0.00480 D1 -0.00096 -0.00311 0.00057 0.00290 -0.00836 D2 -0.00023 -0.00074 -0.00015 0.00017 -0.00188 D3 0.00023 0.00249 -0.00023 -0.00033 0.00480 R6 A1 A2 A3 A4 R6 0.63452 A1 0.03111 0.19458 A2 -0.06164 -0.01745 0.05880 A3 0.05980 -0.00498 -0.03880 0.16226 A4 0.01031 0.01317 -0.01527 0.01881 0.02482 A5 0.00027 0.03680 0.00823 0.00803 -0.00383 A6 -0.02772 -0.00206 -0.01370 0.01007 0.02645 A7 0.00468 0.00112 0.00511 -0.00016 -0.00235 D1 -0.00501 -0.00147 0.01406 -0.00136 0.00066 D2 -0.00120 -0.00025 -0.00012 -0.00001 0.00086 D3 0.00468 0.00112 0.00511 -0.00016 -0.00235 A5 A6 A7 D1 D2 A5 0.03831 A6 -0.01698 0.04615 A7 0.00101 -0.00373 0.01094 D1 0.00108 0.00237 0.00310 0.01026 D2 -0.00066 0.00153 -0.00012 0.00015 0.00005 D3 0.00101 -0.00373 -0.00464 0.00310 -0.00012 D3 D3 0.01094 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00195 0.00671 0.01563 0.02960 Eigenvalues --- 0.04495 0.13110 0.20101 0.52611 0.55591 Eigenvalues --- 0.56532 0.77494 Eigenvalue 1 is 5.38D-06 Eigenvector: D2 D1 A4 R4 A5 1 -0.99716 0.05288 0.02960 -0.02486 -0.02128 A2 D3 A7 A3 A6 1 -0.01785 -0.01638 -0.01638 -0.00496 -0.00458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.93111323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71702 -0.00332 -2.69505 1.98135 Iteration 1 RMS(Cart)= 0.02610739 RMS(Int)= 0.02077967 Iteration 2 RMS(Cart)= 0.00191825 RMS(Int)= 0.00553466 Iteration 3 RMS(Cart)= 0.00166652 RMS(Int)= 0.00530199 Iteration 4 RMS(Cart)= 0.00122506 RMS(Int)= 0.00527072 Iteration 5 RMS(Cart)= 0.00051761 RMS(Int)= 0.00526740 Iteration 6 RMS(Cart)= 0.00007135 RMS(Int)= 0.00526734 Iteration 7 RMS(Cart)= 0.00001059 RMS(Int)= 0.00526734 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00526734 Iteration 9 RMS(Cart)= 0.00000025 RMS(Int)= 0.00526734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82279 -0.00017 -0.00097 0.00018 -0.00080 1.82200 R2 1.83861 -0.00011 -0.00152 0.00075 -0.00078 1.83784 R3 3.66301 0.00014 0.00182 -0.00594 -0.00360 3.65941 R4 4.78269 -0.00047 -0.04107 -0.01452 -0.05681 4.72588 R5 1.82508 0.00031 -0.00147 0.00105 0.00169 1.82678 R6 1.82454 0.00045 -0.00103 0.00111 0.00009 1.82463 A1 1.83605 0.00111 0.00875 -0.00096 0.00779 1.84384 A2 2.79718 -0.00031 -0.01752 -0.00299 -0.01210 2.78507 A3 1.84622 0.00083 0.00676 -0.00060 0.00689 1.85310 A4 3.13529 0.00034 -0.00318 0.00039 0.00180 3.13709 A5 3.89291 0.00017 -0.02724 -0.00840 -0.03637 3.85654 A6 3.14038 0.00007 -0.01678 -0.00030 0.00149 3.14187 A7 2.23914 0.00005 0.00451 0.00813 0.01264 2.25178 D1 1.94192 0.00014 0.04335 0.01335 0.05684 1.99876 D2 1.84234 0.00000 0.22866 -0.02345 0.20503 2.04736 D3 2.23914 0.00005 0.00451 0.00813 0.01264 2.25178 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.050067 0.001800 NO RMS Displacement 0.023134 0.001200 NO Predicted change in Energy=-2.426229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.169235 0.853438 0.171970 2 1 0 2.119945 0.732360 0.066650 3 1 0 1.004773 1.797046 0.003466 4 8 0 0.685875 3.677190 -0.333138 5 1 0 0.149342 3.863589 -1.115363 6 1 0 0.282010 4.168499 0.393358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964159 0.000000 3 H 0.972542 1.543101 0.000000 4 O 2.909012 3.299760 1.936476 0.000000 5 H 3.429055 3.883945 2.500827 0.966689 0.000000 6 H 3.438868 3.910473 2.509620 0.965550 1.544930 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.527024 -0.020747 -0.114791 2 1 0 1.851001 0.142733 0.778470 3 1 0 0.556840 -0.010044 -0.047948 4 8 0 -1.374312 0.012506 0.093768 5 1 0 -1.807455 0.732055 -0.384901 6 1 0 -1.822081 -0.798812 -0.177438 --------------------------------------------------------------------- Rotational constants (GHZ): 221.6135903 6.3959712 6.3842290 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4639029977 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.00D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994242 -0.107152 0.000143 0.000990 Ang= -12.30 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877656184 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000420525 -0.000233294 -0.000020837 2 1 0.000024379 -0.000013232 0.000053883 3 1 0.000543471 0.000588121 -0.000036818 4 8 -0.000542251 -0.000171494 -0.000996635 5 1 0.000474910 -0.000167176 0.000842775 6 1 -0.000079983 -0.000002926 0.000157632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996635 RMS 0.000420959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887044 RMS 0.000296630 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.55D-05 DEPred=-2.43D-06 R= 1.05D+01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.2862D+00 6.7359D-01 Trust test= 1.05D+01 RLast= 2.25D-01 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56060 R2 0.01008 0.58109 R3 -0.00655 -0.01621 0.04582 R4 0.00409 0.01106 -0.01113 0.02673 R5 -0.00094 0.02376 -0.02866 0.02827 0.63480 R6 0.01383 0.04035 -0.02351 0.01883 0.07447 A1 0.02146 0.02640 0.03071 -0.02224 0.04512 A2 -0.00821 -0.02550 -0.00755 -0.00729 -0.08366 A3 0.01862 0.03409 0.01099 -0.00003 0.09013 A4 0.00561 0.00982 -0.00749 0.01021 -0.00453 A5 -0.00101 -0.00067 0.01374 -0.02199 -0.00768 A6 -0.00049 -0.01024 -0.00365 0.01207 -0.03988 A7 0.00044 0.00256 0.00038 -0.00012 0.00654 D1 0.00054 -0.00084 0.00060 0.00483 -0.00637 D2 -0.00005 -0.00045 -0.00020 0.00040 -0.00178 D3 0.00044 0.00256 0.00038 -0.00012 0.00654 R6 A1 A2 A3 A4 R6 0.63167 A1 0.03648 0.18300 A2 -0.06081 -0.01927 0.05909 A3 0.06320 -0.01218 -0.04054 0.15843 A4 0.01596 -0.00063 -0.01386 0.00654 0.02925 A5 0.00123 0.03422 0.00883 0.00540 -0.00109 A6 -0.02174 -0.01582 -0.01356 -0.00087 0.02364 A7 0.00493 0.00063 0.00488 -0.00029 -0.00387 D1 -0.00325 -0.00532 0.01389 -0.00422 -0.00129 D2 -0.00100 -0.00072 -0.00012 -0.00038 0.00074 D3 0.00493 0.00063 0.00488 -0.00029 -0.00387 A5 A6 A7 D1 D2 A5 0.03935 A6 -0.01625 0.03863 A7 0.00064 -0.00492 0.01096 D1 0.00097 -0.00050 0.00282 0.00930 D2 -0.00064 0.00126 -0.00016 0.00005 0.00005 D3 0.00064 -0.00492 -0.00461 0.00282 -0.00016 D3 D3 0.01096 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00178 0.00382 0.01695 0.03133 Eigenvalues --- 0.04103 0.12787 0.18037 0.53781 0.55619 Eigenvalues --- 0.57031 0.77139 Eigenvalue 1 is 6.84D-06 Eigenvector: D2 D1 R4 A4 A5 1 0.99472 -0.07497 0.03850 -0.03070 0.02989 A2 D3 A7 A6 A3 1 0.02468 0.02039 0.02039 0.00937 0.00482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.26045927D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.28398 1.13366 0.44666 -3.02002 2.15573 Iteration 1 RMS(Cart)= 0.00062220 RMS(Int)= 0.03289705 Iteration 2 RMS(Cart)= 0.00024825 RMS(Int)= 0.03137032 Iteration 3 RMS(Cart)= 0.00022858 RMS(Int)= 0.02998851 Iteration 4 RMS(Cart)= 0.00021143 RMS(Int)= 0.02872923 Iteration 5 RMS(Cart)= 0.00019634 RMS(Int)= 0.02757453 Iteration 6 RMS(Cart)= 0.00018295 RMS(Int)= 0.02650968 Iteration 7 RMS(Cart)= 0.00017099 RMS(Int)= 0.02552234 Iteration 8 RMS(Cart)= 0.00016024 RMS(Int)= 0.02460186 Iteration 9 RMS(Cart)= 0.00015051 RMS(Int)= 0.02373872 Iteration 10 RMS(Cart)= 0.00014167 RMS(Int)= 0.02292395 Iteration 11 RMS(Cart)= 0.00013358 RMS(Int)= 0.02214836 Iteration 12 RMS(Cart)= 0.00012613 RMS(Int)= 0.02140128 Iteration 13 RMS(Cart)= 0.00011923 RMS(Int)= 0.02066754 Iteration 14 RMS(Cart)= 0.00011274 RMS(Int)= 0.01991864 Iteration 15 RMS(Cart)= 0.00010650 RMS(Int)= 0.01907173 Iteration 16 RMS(Cart)= 0.00010011 RMS(Int)= 0.01739613 Iteration 17 RMS(Cart)= 0.00009011 RMS(Int)= 0.76864192 Iteration 18 RMS(Cart)= 0.00418476 RMS(Int)= 0.76650581 Iteration 19 RMS(Cart)= 0.00112868 RMS(Int)= 0.72372411 Iteration 20 RMS(Cart)= 0.00153131 RMS(Int)= 0.69196454 Iteration 21 RMS(Cart)= 0.00047149 RMS(Int)= 0.68716417 Iteration 22 RMS(Cart)= 0.00042804 RMS(Int)= 0.68288978 Iteration 23 RMS(Cart)= 0.00040895 RMS(Int)= 0.67882093 Iteration 24 RMS(Cart)= 0.00039823 RMS(Int)= 0.67484281 Iteration 25 RMS(Cart)= 0.00039080 RMS(Int)= 0.67089174 Iteration 26 RMS(Cart)= 0.00038463 RMS(Int)= 0.66691949 Iteration 27 RMS(Cart)= 0.00037926 RMS(Int)= 0.66287491 Iteration 28 RMS(Cart)= 0.00037413 RMS(Int)= 0.65868481 Iteration 29 RMS(Cart)= 0.00036918 RMS(Int)= 0.65421101 Iteration 30 RMS(Cart)= 0.00036468 RMS(Int)= 0.64909306 Iteration 31 RMS(Cart)= 0.00036173 RMS(Int)= 0.64155111 Iteration 32 RMS(Cart)= 0.00036636 RMS(Int)= 0.13433283 Iteration 33 RMS(Cart)= 0.00476068 RMS(Int)= 0.13240264 Iteration 34 RMS(Cart)= 0.00093279 RMS(Int)= 0.08913796 Iteration 35 RMS(Cart)= 0.00136976 RMS(Int)= 0.06582012 Iteration 36 RMS(Cart)= 0.00044996 RMS(Int)= 0.06102444 Iteration 37 RMS(Cart)= 0.00040721 RMS(Int)= 0.05676767 Iteration 38 RMS(Cart)= 0.00038835 RMS(Int)= 0.05271625 Iteration 39 RMS(Cart)= 0.00037753 RMS(Int)= 0.04875578 Iteration 40 RMS(Cart)= 0.00035794 RMS(Int)= 0.04507526 Iteration 41 RMS(Cart)= 0.00032264 RMS(Int)= 0.04197516 Iteration 42 RMS(Cart)= 0.00029331 RMS(Int)= 0.03930101 Iteration 43 RMS(Cart)= 0.00026823 RMS(Int)= 0.03695291 Iteration 44 RMS(Cart)= 0.00024650 RMS(Int)= 0.03485975 Iteration 45 RMS(Cart)= 0.00022723 RMS(Int)= 0.03296717 Iteration 46 RMS(Cart)= 0.00021028 RMS(Int)= 0.03122827 Iteration 47 RMS(Cart)= 0.00019495 RMS(Int)= 0.02959647 Iteration 48 RMS(Cart)= 0.00018105 RMS(Int)= 0.02800898 Iteration 49 RMS(Cart)= 0.00016845 RMS(Int)= 0.02632660 Iteration 50 RMS(Cart)= 0.00015601 RMS(Int)= 0.02373780 Iteration 51 RMS(Cart)= 0.00014061 RMS(Int)= 0.76114731 Iteration 52 RMS(Cart)= 0.00453494 RMS(Int)= 0.75961723 Iteration 53 RMS(Cart)= 0.00106191 RMS(Int)= 0.71730840 Iteration 54 RMS(Cart)= 0.00134940 RMS(Int)= 0.69162177 Iteration 55 RMS(Cart)= 0.00043089 RMS(Int)= 0.68699749 Iteration 56 RMS(Cart)= 0.00039906 RMS(Int)= 0.68279671 Iteration 57 RMS(Cart)= 0.00038513 RMS(Int)= 0.67876527 Iteration 58 RMS(Cart)= 0.00037739 RMS(Int)= 0.67480300 Iteration 59 RMS(Cart)= 0.00037209 RMS(Int)= 0.67085062 Iteration 60 RMS(Cart)= 0.00036769 RMS(Int)= 0.66685857 Iteration 61 RMS(Cart)= 0.00036382 RMS(Int)= 0.66276824 Iteration 62 RMS(Cart)= 0.00036010 RMS(Int)= 0.65848614 Iteration 63 RMS(Cart)= 0.00035658 RMS(Int)= 0.65381301 Iteration 64 RMS(Cart)= 0.00035381 RMS(Int)= 0.64811236 Iteration 65 RMS(Cart)= 0.00035390 RMS(Int)= 0.63477487 Iteration 66 RMS(Cart)= 0.00037789 RMS(Int)= 0.14922790 Iteration 67 RMS(Cart)= 0.00551195 RMS(Int)= 0.14584148 Iteration 68 RMS(Cart)= 0.00111388 RMS(Int)= 0.10222102 Iteration 69 RMS(Cart)= 0.00173570 RMS(Int)= 0.06757820 Iteration 70 RMS(Cart)= 0.00055297 RMS(Int)= 0.06213499 Iteration 71 RMS(Cart)= 0.00046663 RMS(Int)= 0.05764712 Iteration 72 RMS(Cart)= 0.00043417 RMS(Int)= 0.05348818 Iteration 73 RMS(Cart)= 0.00041613 RMS(Int)= 0.04947578 Iteration 74 RMS(Cart)= 0.00039710 RMS(Int)= 0.04565905 Iteration 75 RMS(Cart)= 0.00035451 RMS(Int)= 0.04248164 Iteration 76 RMS(Cart)= 0.00032022 RMS(Int)= 0.03976330 Iteration 77 RMS(Cart)= 0.00029145 RMS(Int)= 0.03739331 Iteration 78 RMS(Cart)= 0.00026688 RMS(Int)= 0.03529619 Iteration 79 RMS(Cart)= 0.00024535 RMS(Int)= 0.03341704 Iteration 80 RMS(Cart)= 0.00022654 RMS(Int)= 0.03171280 Iteration 81 RMS(Cart)= 0.00020988 RMS(Int)= 0.03014741 Iteration 82 RMS(Cart)= 0.00019493 RMS(Int)= 0.02868704 Iteration 83 RMS(Cart)= 0.00018169 RMS(Int)= 0.02729214 Iteration 84 RMS(Cart)= 0.00016944 RMS(Int)= 0.02589961 Iteration 85 RMS(Cart)= 0.00015779 RMS(Int)= 0.02433249 Iteration 86 RMS(Cart)= 0.00014612 RMS(Int)= 0.02035677 Iteration 87 RMS(Cart)= 0.00012383 RMS(Int)= 0.76531371 Iteration 88 RMS(Cart)= 0.00432876 RMS(Int)= 0.76347614 Iteration 89 RMS(Cart)= 0.00142628 RMS(Int)= 0.72422697 Iteration 90 RMS(Cart)= 0.00144651 RMS(Int)= 0.69092626 Iteration 91 RMS(Cart)= 0.00044159 RMS(Int)= 0.68633361 Iteration 92 RMS(Cart)= 0.00040937 RMS(Int)= 0.68213559 Iteration 93 RMS(Cart)= 0.00039526 RMS(Int)= 0.67810492 Iteration 94 RMS(Cart)= 0.00038679 RMS(Int)= 0.67414211 Iteration 95 RMS(Cart)= 0.00038071 RMS(Int)= 0.67018944 Iteration 96 RMS(Cart)= 0.00037554 RMS(Int)= 0.66619849 Iteration 97 RMS(Cart)= 0.00037095 RMS(Int)= 0.66211212 Iteration 98 RMS(Cart)= 0.00036653 RMS(Int)= 0.65783995 Iteration 99 RMS(Cart)= 0.00036232 RMS(Int)= 0.65319198 Iteration100 RMS(Cart)= 0.00035882 RMS(Int)= 0.64757799 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00055478 RMS(Int)= 0.03494897 Iteration 2 RMS(Cart)= 0.00024246 RMS(Int)= 0.03320367 Iteration 3 RMS(Cart)= 0.00022207 RMS(Int)= 0.03164305 Iteration 4 RMS(Cart)= 0.00020458 RMS(Int)= 0.03023549 Iteration 5 RMS(Cart)= 0.00018937 RMS(Int)= 0.02895672 Iteration 6 RMS(Cart)= 0.00017601 RMS(Int)= 0.02778762 Iteration 7 RMS(Cart)= 0.00016418 RMS(Int)= 0.02671275 Iteration 8 RMS(Cart)= 0.00015362 RMS(Int)= 0.02571942 Iteration 9 RMS(Cart)= 0.00014413 RMS(Int)= 0.02479695 Iteration 10 RMS(Cart)= 0.00013556 RMS(Int)= 0.02393618 Iteration 11 RMS(Cart)= 0.00012783 RMS(Int)= 0.02312899 Iteration 12 RMS(Cart)= 0.00012072 RMS(Int)= 0.02236799 Iteration 13 RMS(Cart)= 0.00011420 RMS(Int)= 0.02164597 Iteration 14 RMS(Cart)= 0.00010820 RMS(Int)= 0.02095532 Iteration 15 RMS(Cart)= 0.00010259 RMS(Int)= 0.02028677 Iteration 16 RMS(Cart)= 0.00009739 RMS(Int)= 0.01962665 Iteration 17 RMS(Cart)= 0.00009247 RMS(Int)= 0.01894827 Iteration 18 RMS(Cart)= 0.00008773 RMS(Int)= 0.01817077 Iteration 19 RMS(Cart)= 0.00008224 RMS(Int)= 0.01651446 Iteration 20 RMS(Cart)= 0.00007461 RMS(Int)= 0.76947606 Iteration 21 RMS(Cart)= 0.00364194 RMS(Int)= 0.76751396 Iteration 22 RMS(Cart)= 0.00098367 RMS(Int)= 0.72486686 Iteration 23 RMS(Cart)= 0.00125037 RMS(Int)= 0.69874566 Iteration 24 RMS(Cart)= 0.00039962 RMS(Int)= 0.69422032 Iteration 25 RMS(Cart)= 0.00037510 RMS(Int)= 0.69006368 Iteration 26 RMS(Cart)= 0.00036522 RMS(Int)= 0.68605525 Iteration 27 RMS(Cart)= 0.00036049 RMS(Int)= 0.68210141 Iteration 28 RMS(Cart)= 0.00035778 RMS(Int)= 0.67814338 Iteration 29 RMS(Cart)= 0.00035571 RMS(Int)= 0.67412786 Iteration 30 RMS(Cart)= 0.00035417 RMS(Int)= 0.66998538 Iteration 31 RMS(Cart)= 0.00035281 RMS(Int)= 0.66559374 Iteration 32 RMS(Cart)= 0.00035182 RMS(Int)= 0.66065609 Iteration 33 RMS(Cart)= 0.00035219 RMS(Int)= 0.65392641 Iteration 34 RMS(Cart)= 0.00035860 RMS(Int)= 0.09658901 Iteration 35 RMS(Cart)= 0.00000327 RMS(Int)= 0.09245627 Iteration 36 RMS(Cart)= 0.00001145 RMS(Int)= 0.08636751 Iteration 37 RMS(Cart)= 0.00011510 RMS(Int)= 0.08155953 Iteration 38 RMS(Cart)= 0.00149229 RMS(Int)= 0.06683690 Iteration 39 RMS(Cart)= 0.00004998 RMS(Int)= 0.01957715 Iteration 40 RMS(Cart)= 0.00003093 RMS(Int)= 0.00589560 Iteration 41 RMS(Cart)= 0.00002169 RMS(Int)= 0.78157010 Iteration 42 RMS(Cart)= 0.00440703 RMS(Int)= 0.78041542 Iteration 43 RMS(Cart)= 0.00122781 RMS(Int)= 0.73828396 Iteration 44 RMS(Cart)= 0.00143690 RMS(Int)= 0.70052425 Iteration 45 RMS(Cart)= 0.00047465 RMS(Int)= 0.69549311 Iteration 46 RMS(Cart)= 0.00042142 RMS(Int)= 0.69114928 Iteration 47 RMS(Cart)= 0.00040144 RMS(Int)= 0.68705505 Iteration 48 RMS(Cart)= 0.00039134 RMS(Int)= 0.68306813 Iteration 49 RMS(Cart)= 0.00038515 RMS(Int)= 0.67911676 Iteration 50 RMS(Cart)= 0.00038051 RMS(Int)= 0.67514961 Iteration 51 RMS(Cart)= 0.00037677 RMS(Int)= 0.67111461 Iteration 52 RMS(Cart)= 0.00037334 RMS(Int)= 0.66693941 Iteration 53 RMS(Cart)= 0.00037011 RMS(Int)= 0.66249003 Iteration 54 RMS(Cart)= 0.00036734 RMS(Int)= 0.65742357 Iteration 55 RMS(Cart)= 0.00036615 RMS(Int)= 0.65011996 Iteration 56 RMS(Cart)= 0.00037242 RMS(Int)= 0.12325264 Iteration 57 RMS(Cart)= 0.00462201 RMS(Int)= 0.12147299 Iteration 58 RMS(Cart)= 0.00081499 RMS(Int)= 0.07781722 Iteration 59 RMS(Cart)= 0.00120009 RMS(Int)= 0.05919896 Iteration 60 RMS(Cart)= 0.00044416 RMS(Int)= 0.05429887 Iteration 61 RMS(Cart)= 0.00039632 RMS(Int)= 0.04999950 Iteration 62 RMS(Cart)= 0.00037352 RMS(Int)= 0.04596735 Iteration 63 RMS(Cart)= 0.00032794 RMS(Int)= 0.04271294 Iteration 64 RMS(Cart)= 0.00029423 RMS(Int)= 0.03997286 Iteration 65 RMS(Cart)= 0.00026712 RMS(Int)= 0.03760879 Iteration 66 RMS(Cart)= 0.00024442 RMS(Int)= 0.03553463 Iteration 67 RMS(Cart)= 0.00022495 RMS(Int)= 0.03369144 Iteration 68 RMS(Cart)= 0.00020800 RMS(Int)= 0.03203625 Iteration 69 RMS(Cart)= 0.00019310 RMS(Int)= 0.03053620 Iteration 70 RMS(Cart)= 0.00017980 RMS(Int)= 0.02916527 Iteration 71 RMS(Cart)= 0.00016783 RMS(Int)= 0.02790180 Iteration 72 RMS(Cart)= 0.00015721 RMS(Int)= 0.02672628 Iteration 73 RMS(Cart)= 0.00014748 RMS(Int)= 0.02562017 Iteration 74 RMS(Cart)= 0.00013859 RMS(Int)= 0.02456221 Iteration 75 RMS(Cart)= 0.00013052 RMS(Int)= 0.02352105 Iteration 76 RMS(Cart)= 0.00012273 RMS(Int)= 0.02243017 Iteration 77 RMS(Cart)= 0.00010758 RMS(Int)= 0.02111510 Iteration 78 RMS(Cart)= 0.00010745 RMS(Int)= 0.76018236 Iteration 79 RMS(Cart)= 0.00000842 RMS(Int)= 0.74914325 Iteration 80 RMS(Cart)= 0.00000886 RMS(Int)= 0.74459469 New curvilinear step failed, DQL= 2.61D+00 SP=-9.98D-01. ITry= 2 IFail=1 DXMaxC= 9.72D-03 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00049057 RMS(Int)= 0.03704620 Iteration 2 RMS(Cart)= 0.00023789 RMS(Int)= 0.03503248 Iteration 3 RMS(Cart)= 0.00021585 RMS(Int)= 0.03326451 Iteration 4 RMS(Cart)= 0.00019759 RMS(Int)= 0.03169206 Iteration 5 RMS(Cart)= 0.00018227 RMS(Int)= 0.03027951 Iteration 6 RMS(Cart)= 0.00016886 RMS(Int)= 0.02900036 Iteration 7 RMS(Cart)= 0.00015719 RMS(Int)= 0.02783423 Iteration 8 RMS(Cart)= 0.00014673 RMS(Int)= 0.02676503 Iteration 9 RMS(Cart)= 0.00013749 RMS(Int)= 0.02577972 Iteration 10 RMS(Cart)= 0.00012920 RMS(Int)= 0.02486756 Iteration 11 RMS(Cart)= 0.00012172 RMS(Int)= 0.02401957 Iteration 12 RMS(Cart)= 0.00011493 RMS(Int)= 0.02322812 Iteration 13 RMS(Cart)= 0.00010868 RMS(Int)= 0.02248663 Iteration 14 RMS(Cart)= 0.00010301 RMS(Int)= 0.02178924 Iteration 15 RMS(Cart)= 0.00009781 RMS(Int)= 0.02113066 Iteration 16 RMS(Cart)= 0.00009300 RMS(Int)= 0.02050595 Iteration 17 RMS(Cart)= 0.00008855 RMS(Int)= 0.01991023 Iteration 18 RMS(Cart)= 0.00008441 RMS(Int)= 0.01933828 Iteration 19 RMS(Cart)= 0.00008054 RMS(Int)= 0.01878383 Iteration 20 RMS(Cart)= 0.00007690 RMS(Int)= 0.01823794 Iteration 21 RMS(Cart)= 0.00007344 RMS(Int)= 0.01768464 Iteration 22 RMS(Cart)= 0.00007011 RMS(Int)= 0.01708380 Iteration 23 RMS(Cart)= 0.00006676 RMS(Int)= 0.01623714 Iteration 24 RMS(Cart)= 0.00006276 RMS(Int)= 0.76890298 Iteration 25 RMS(Cart)= 0.00305775 RMS(Int)= 0.76752571 Iteration 26 RMS(Cart)= 0.00082657 RMS(Int)= 0.72520790 Iteration 27 RMS(Cart)= 0.00084661 RMS(Int)= 0.70825579 Iteration 28 RMS(Cart)= 0.00033630 RMS(Int)= 0.70377498 Iteration 29 RMS(Cart)= 0.00032010 RMS(Int)= 0.69965859 Iteration 30 RMS(Cart)= 0.00031642 RMS(Int)= 0.69567499 Iteration 31 RMS(Cart)= 0.00031659 RMS(Int)= 0.69172811 Iteration 32 RMS(Cart)= 0.00031833 RMS(Int)= 0.68775479 Iteration 33 RMS(Cart)= 0.00032057 RMS(Int)= 0.68369061 Iteration 34 RMS(Cart)= 0.00032327 RMS(Int)= 0.67943879 Iteration 35 RMS(Cart)= 0.00032633 RMS(Int)= 0.67479723 Iteration 36 RMS(Cart)= 0.00033037 RMS(Int)= 0.66911767 Iteration 37 RMS(Cart)= 0.00033806 RMS(Int)= 0.65524875 Iteration 38 RMS(Cart)= 0.00037866 RMS(Int)= 0.12893033 Iteration 39 RMS(Cart)= 0.00551671 RMS(Int)= 0.12547386 Iteration 40 RMS(Cart)= 0.00090576 RMS(Int)= 0.08102740 Iteration 41 RMS(Cart)= 0.00170137 RMS(Int)= 0.05314781 Iteration 42 RMS(Cart)= 0.00054875 RMS(Int)= 0.04756549 Iteration 43 RMS(Cart)= 0.00042555 RMS(Int)= 0.04354046 Iteration 44 RMS(Cart)= 0.00035180 RMS(Int)= 0.04047956 Iteration 45 RMS(Cart)= 0.00030685 RMS(Int)= 0.03796484 Iteration 46 RMS(Cart)= 0.00027421 RMS(Int)= 0.03582131 Iteration 47 RMS(Cart)= 0.00024851 RMS(Int)= 0.03395348 Iteration 48 RMS(Cart)= 0.00022735 RMS(Int)= 0.03230124 Iteration 49 RMS(Cart)= 0.00020943 RMS(Int)= 0.03082326 Iteration 50 RMS(Cart)= 0.00019397 RMS(Int)= 0.02948947 Iteration 51 RMS(Cart)= 0.00018045 RMS(Int)= 0.02827706 Iteration 52 RMS(Cart)= 0.00016850 RMS(Int)= 0.02716823 Iteration 53 RMS(Cart)= 0.00015785 RMS(Int)= 0.02614871 Iteration 54 RMS(Cart)= 0.00014828 RMS(Int)= 0.02520686 Iteration 55 RMS(Cart)= 0.00013965 RMS(Int)= 0.02433301 Iteration 56 RMS(Cart)= 0.00013181 RMS(Int)= 0.02351899 Iteration 57 RMS(Cart)= 0.00012467 RMS(Int)= 0.02275780 Iteration 58 RMS(Cart)= 0.00011814 RMS(Int)= 0.02204333 Iteration 59 RMS(Cart)= 0.00011213 RMS(Int)= 0.02137016 Iteration 60 RMS(Cart)= 0.00010659 RMS(Int)= 0.02073329 Iteration 61 RMS(Cart)= 0.00010143 RMS(Int)= 0.02012799 Iteration 62 RMS(Cart)= 0.00009671 RMS(Int)= 0.01954939 Iteration 63 RMS(Cart)= 0.00009227 RMS(Int)= 0.01899219 Iteration 64 RMS(Cart)= 0.00008809 RMS(Int)= 0.01844965 Iteration 65 RMS(Cart)= 0.00008416 RMS(Int)= 0.01791144 Iteration 66 RMS(Cart)= 0.00008043 RMS(Int)= 0.01735712 Iteration 67 RMS(Cart)= 0.00007675 RMS(Int)= 0.01672650 Iteration 68 RMS(Cart)= 0.00007300 RMS(Int)= 0.01550906 Iteration 69 RMS(Cart)= 0.00006725 RMS(Int)= 0.77026329 Iteration 70 RMS(Cart)= 0.00346590 RMS(Int)= 0.76904815 Iteration 71 RMS(Cart)= 0.00086312 RMS(Int)= 0.72690089 Iteration 72 RMS(Cart)= 0.00091832 RMS(Int)= 0.70771664 Iteration 73 RMS(Cart)= 0.00033976 RMS(Int)= 0.70326845 Iteration 74 RMS(Cart)= 0.00032492 RMS(Int)= 0.69916354 Iteration 75 RMS(Cart)= 0.00032094 RMS(Int)= 0.69518288 Iteration 76 RMS(Cart)= 0.00032088 RMS(Int)= 0.69123586 Iteration 77 RMS(Cart)= 0.00032234 RMS(Int)= 0.68726061 Iteration 78 RMS(Cart)= 0.00032431 RMS(Int)= 0.68319290 Iteration 79 RMS(Cart)= 0.00032672 RMS(Int)= 0.67893534 Iteration 80 RMS(Cart)= 0.00032948 RMS(Int)= 0.67428313 Iteration 81 RMS(Cart)= 0.00033325 RMS(Int)= 0.66857365 Iteration 82 RMS(Cart)= 0.00034073 RMS(Int)= 0.65416367 Iteration 83 RMS(Cart)= 0.00037590 RMS(Int)= 0.13007170 Iteration 84 RMS(Cart)= 0.00559076 RMS(Int)= 0.12661884 Iteration 85 RMS(Cart)= 0.00093105 RMS(Int)= 0.08223888 Iteration 86 RMS(Cart)= 0.00173911 RMS(Int)= 0.05335487 Iteration 87 RMS(Cart)= 0.00055980 RMS(Int)= 0.04769538 Iteration 88 RMS(Cart)= 0.00043228 RMS(Int)= 0.04362149 Iteration 89 RMS(Cart)= 0.00035597 RMS(Int)= 0.04053949 Iteration 90 RMS(Cart)= 0.00030996 RMS(Int)= 0.03801260 Iteration 91 RMS(Cart)= 0.00027672 RMS(Int)= 0.03586107 Iteration 92 RMS(Cart)= 0.00025062 RMS(Int)= 0.03398763 Iteration 93 RMS(Cart)= 0.00022916 RMS(Int)= 0.03233125 Iteration 94 RMS(Cart)= 0.00021102 RMS(Int)= 0.03085012 Iteration 95 RMS(Cart)= 0.00019538 RMS(Int)= 0.02951390 Iteration 96 RMS(Cart)= 0.00018171 RMS(Int)= 0.02829960 Iteration 97 RMS(Cart)= 0.00016964 RMS(Int)= 0.02718928 Iteration 98 RMS(Cart)= 0.00015889 RMS(Int)= 0.02616861 Iteration 99 RMS(Cart)= 0.00014924 RMS(Int)= 0.02522587 Iteration100 RMS(Cart)= 0.00014053 RMS(Int)= 0.02435138 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 8.56D-03 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00042972 RMS(Int)= 0.03918383 Iteration 2 RMS(Cart)= 0.00024576 RMS(Int)= 0.03672014 Iteration 3 RMS(Cart)= 0.00021548 RMS(Int)= 0.03466811 Iteration 4 RMS(Cart)= 0.00019334 RMS(Int)= 0.03289761 Iteration 5 RMS(Cart)= 0.00017602 RMS(Int)= 0.03133907 Iteration 6 RMS(Cart)= 0.00016181 RMS(Int)= 0.02994826 Iteration 7 RMS(Cart)= 0.00014981 RMS(Int)= 0.02869454 Iteration 8 RMS(Cart)= 0.00013945 RMS(Int)= 0.02755542 Iteration 9 RMS(Cart)= 0.00013037 RMS(Int)= 0.02651375 Iteration 10 RMS(Cart)= 0.00012232 RMS(Int)= 0.02555600 Iteration 11 RMS(Cart)= 0.00011513 RMS(Int)= 0.02467128 Iteration 12 RMS(Cart)= 0.00010865 RMS(Int)= 0.02385067 Iteration 13 RMS(Cart)= 0.00010277 RMS(Int)= 0.02308672 Iteration 14 RMS(Cart)= 0.00009742 RMS(Int)= 0.02237313 Iteration 15 RMS(Cart)= 0.00009252 RMS(Int)= 0.02170452 Iteration 16 RMS(Cart)= 0.00008802 RMS(Int)= 0.02107626 Iteration 17 RMS(Cart)= 0.00008388 RMS(Int)= 0.02048428 Iteration 18 RMS(Cart)= 0.00008004 RMS(Int)= 0.01992498 Iteration 19 RMS(Cart)= 0.00007648 RMS(Int)= 0.01939516 Iteration 20 RMS(Cart)= 0.00007317 RMS(Int)= 0.01889187 Iteration 21 RMS(Cart)= 0.00007008 RMS(Int)= 0.01841240 Iteration 22 RMS(Cart)= 0.00006716 RMS(Int)= 0.01795417 Iteration 23 RMS(Cart)= 0.00006445 RMS(Int)= 0.01751455 Iteration 24 RMS(Cart)= 0.00006190 RMS(Int)= 0.01709078 Iteration 25 RMS(Cart)= 0.00005950 RMS(Int)= 0.01667966 Iteration 26 RMS(Cart)= 0.00005721 RMS(Int)= 0.01627701 Iteration 27 RMS(Cart)= 0.00005504 RMS(Int)= 0.01587640 Iteration 28 RMS(Cart)= 0.00005295 RMS(Int)= 0.01546553 Iteration 29 RMS(Cart)= 0.00005091 RMS(Int)= 0.01501175 Iteration 30 RMS(Cart)= 0.00004882 RMS(Int)= 0.01433844 Iteration 31 RMS(Cart)= 0.00004623 RMS(Int)= 0.77123293 Iteration 32 RMS(Cart)= 0.00258799 RMS(Int)= 0.77002496 Iteration 33 RMS(Cart)= 0.00068258 RMS(Int)= 0.72779832 Iteration 34 RMS(Cart)= 0.00047752 RMS(Int)= 0.71870953 Iteration 35 RMS(Cart)= 0.00028957 RMS(Int)= 0.71419458 Iteration 36 RMS(Cart)= 0.00027718 RMS(Int)= 0.71008747 Iteration 37 RMS(Cart)= 0.00027688 RMS(Int)= 0.70611339 Iteration 38 RMS(Cart)= 0.00028033 RMS(Int)= 0.70216828 Iteration 39 RMS(Cart)= 0.00028526 RMS(Int)= 0.69818237 Iteration 40 RMS(Cart)= 0.00029066 RMS(Int)= 0.69408013 Iteration 41 RMS(Cart)= 0.00029673 RMS(Int)= 0.68973694 Iteration 42 RMS(Cart)= 0.00030351 RMS(Int)= 0.68485706 Iteration 43 RMS(Cart)= 0.00031218 RMS(Int)= 0.67819716 Iteration 44 RMS(Cart)= 0.00032862 RMS(Int)= 0.07663813 Iteration 45 RMS(Cart)= 0.00000366 RMS(Int)= 0.07265673 Iteration 46 RMS(Cart)= 0.00001226 RMS(Int)= 0.06651262 Iteration 47 RMS(Cart)= 0.00010556 RMS(Int)= 0.06173455 New curvilinear step failed, DQL= 1.44D-02 SP=-8.84D-01. ITry= 4 IFail=1 DXMaxC= 7.41D-03 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00071586 RMS(Int)= 0.03581837 Iteration 2 RMS(Cart)= 0.00023082 RMS(Int)= 0.03347105 Iteration 3 RMS(Cart)= 0.00018988 RMS(Int)= 0.03164719 Iteration 4 RMS(Cart)= 0.00016647 RMS(Int)= 0.03011406 Iteration 5 RMS(Cart)= 0.00015012 RMS(Int)= 0.02877859 Iteration 6 RMS(Cart)= 0.00013759 RMS(Int)= 0.02759164 Iteration 7 RMS(Cart)= 0.00012729 RMS(Int)= 0.02652224 Iteration 8 RMS(Cart)= 0.00011860 RMS(Int)= 0.02554954 Iteration 9 RMS(Cart)= 0.00011108 RMS(Int)= 0.02465838 Iteration 10 RMS(Cart)= 0.00010448 RMS(Int)= 0.02383715 Iteration 11 RMS(Cart)= 0.00009860 RMS(Int)= 0.02307675 Iteration 12 RMS(Cart)= 0.00009331 RMS(Int)= 0.02236979 Iteration 13 RMS(Cart)= 0.00008853 RMS(Int)= 0.02171019 Iteration 14 RMS(Cart)= 0.00008418 RMS(Int)= 0.02109287 Iteration 15 RMS(Cart)= 0.00008019 RMS(Int)= 0.02051352 Iteration 16 RMS(Cart)= 0.00007652 RMS(Int)= 0.01996845 Iteration 17 RMS(Cart)= 0.00007313 RMS(Int)= 0.01945446 Iteration 18 RMS(Cart)= 0.00006999 RMS(Int)= 0.01896876 Iteration 19 RMS(Cart)= 0.00006708 RMS(Int)= 0.01850890 Iteration 20 RMS(Cart)= 0.00006436 RMS(Int)= 0.01807272 Iteration 21 RMS(Cart)= 0.00006182 RMS(Int)= 0.01765830 Iteration 22 RMS(Cart)= 0.00005944 RMS(Int)= 0.01726391 Iteration 23 RMS(Cart)= 0.00005722 RMS(Int)= 0.01688801 Iteration 24 RMS(Cart)= 0.00005512 RMS(Int)= 0.01652919 Iteration 25 RMS(Cart)= 0.00005315 RMS(Int)= 0.01618618 Iteration 26 RMS(Cart)= 0.00005129 RMS(Int)= 0.01585782 Iteration 27 RMS(Cart)= 0.00004953 RMS(Int)= 0.01554302 Iteration 28 RMS(Cart)= 0.00004787 RMS(Int)= 0.01524079 Iteration 29 RMS(Cart)= 0.00004629 RMS(Int)= 0.01495018 Iteration 30 RMS(Cart)= 0.00004480 RMS(Int)= 0.01467030 Iteration 31 RMS(Cart)= 0.00004337 RMS(Int)= 0.01440027 Iteration 32 RMS(Cart)= 0.00004202 RMS(Int)= 0.01413924 Iteration 33 RMS(Cart)= 0.00004073 RMS(Int)= 0.01388630 Iteration 34 RMS(Cart)= 0.00003950 RMS(Int)= 0.01364048 Iteration 35 RMS(Cart)= 0.00003832 RMS(Int)= 0.01340068 Iteration 36 RMS(Cart)= 0.00003720 RMS(Int)= 0.01316552 Iteration 37 RMS(Cart)= 0.00003611 RMS(Int)= 0.01293308 Iteration 38 RMS(Cart)= 0.00003508 RMS(Int)= 0.01270032 Iteration 39 RMS(Cart)= 0.00003412 RMS(Int)= 0.01246149 Iteration 40 RMS(Cart)= 0.00003283 RMS(Int)= 0.01220400 Iteration 41 RMS(Cart)= 0.00003198 RMS(Int)= 0.01187235 Iteration 42 RMS(Cart)= 0.00003082 RMS(Int)= 0.75709259 Iteration 43 RMS(Cart)= 0.00000006 RMS(Int)= 0.75301062 ITry= 5 IFail=0 DXMaxC= 7.22D-03 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82200 0.00002 -0.00035 0.00004 -0.00023 1.82176 R2 1.83784 0.00018 -0.00069 0.00031 -0.00036 1.83748 R3 3.65941 -0.00018 0.00435 -0.00984 -0.00086 3.65855 R4 4.72588 -0.00013 0.01071 -0.01837 -0.00083 4.72505 R5 1.82678 -0.00089 -0.00197 -0.00071 -0.00067 1.82611 R6 1.82463 0.00015 -0.00047 -0.00010 -0.00039 1.82424 A1 1.84384 0.00004 0.00430 -0.00285 0.00186 1.84570 A2 2.78507 0.00000 -0.00333 -0.00858 -0.00191 2.78316 A3 1.85310 -0.00022 0.00337 -0.00310 0.00146 1.85457 A4 3.13709 0.00059 -0.00776 0.01274 0.00451 3.14159 A5 3.85654 0.00030 0.00894 -0.00983 0.00182 3.85835 A6 3.14187 -0.00003 -0.01373 -0.00143 -0.00028 3.14159 A7 2.25178 -0.00007 0.00272 0.01174 0.00703 2.25881 D1 1.99876 0.00010 -0.01638 0.02275 -0.00194 1.99683 D2 2.04736 0.00000 0.24006 -0.09307 -3.08697 -1.03961 D3 2.25178 -0.00007 0.00272 0.01174 0.00703 2.25881 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.007217 0.001800 NO RMS Displacement 0.003790 0.001200 NO Predicted change in Energy=-2.137855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.169791 0.854543 0.173728 2 1 0 2.119167 0.728541 0.063398 3 1 0 1.007382 1.798235 0.004805 4 8 0 0.684015 3.677193 -0.331534 5 1 0 0.151434 3.862858 -1.116192 6 1 0 0.279389 4.170751 0.392740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964036 0.000000 3 H 0.972351 1.543938 0.000000 4 O 2.908370 3.303056 1.936020 0.000000 5 H 3.427959 3.884244 2.500390 0.966335 0.000000 6 H 3.440642 3.916894 2.511832 0.965346 1.545330 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.526586 -0.024026 -0.114239 2 1 0 1.854805 0.164724 0.772333 3 1 0 0.556792 -0.011233 -0.044946 4 8 0 -1.374137 0.014238 0.093021 5 1 0 -1.806333 0.725840 -0.397523 6 1 0 -1.824857 -0.801033 -0.160116 --------------------------------------------------------------------- Rotational constants (GHZ): 222.1416477 6.3974617 6.3846237 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4687604105 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 1.00D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011208 -0.000078 0.000082 Ang= 1.28 deg. Keep R1 ints in memory in canonical form, NReq=2371400. 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. SCF Done: E(RB3LYP) = -152.877658217 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000573948 -0.000499564 0.000033666 2 1 0.000108623 0.000094915 0.000030315 3 1 0.000592241 0.000745849 -0.000046127 4 8 -0.000141354 -0.000377550 -0.000897264 5 1 0.000230376 -0.000046335 0.000657435 6 1 -0.000215939 0.000082687 0.000221974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897264 RMS 0.000412903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647582 RMS 0.000268644 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.03D-06 DEPred=-2.14D-04 R= 9.51D-03 Trust test= 9.51D-03 RLast= 3.09D+00 DXMaxT set to 9.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56188 R2 0.01241 0.58242 R3 -0.00830 -0.02165 0.04642 R4 0.00619 0.01877 -0.01092 0.02488 R5 0.00182 0.01561 -0.04283 0.05064 0.58063 R6 0.01560 0.03592 -0.03198 0.03211 0.04334 A1 0.01666 0.00985 0.03108 -0.01948 -0.00105 A2 -0.00881 -0.02738 -0.00736 -0.00719 -0.08860 A3 0.01679 0.02678 0.01034 0.00239 0.06795 A4 0.00449 0.01304 -0.00180 0.00123 0.01708 A5 -0.00306 -0.01028 0.01191 -0.01739 -0.03900 A6 -0.00043 -0.00030 0.00400 -0.00112 0.00510 A7 -0.00012 0.00012 0.00002 0.00089 -0.00117 D1 0.00092 0.00037 0.00050 0.00473 -0.00315 D2 0.00000 0.00002 0.00001 0.00000 0.00003 D3 -0.00012 0.00012 0.00002 0.00089 -0.00117 R6 A1 A2 A3 A4 R6 0.61382 A1 0.00901 0.17967 A2 -0.06376 -0.01920 0.05915 A3 0.05007 -0.01620 -0.04080 0.15550 A4 0.02836 0.01790 -0.01188 0.01543 0.02063 A5 -0.01724 0.02592 0.00815 0.00018 0.01145 A6 0.00441 0.01063 -0.01087 0.01264 0.00567 A7 0.00038 -0.00114 0.00474 -0.00147 -0.00078 D1 -0.00133 -0.00531 0.01386 -0.00403 -0.00258 D2 0.00006 0.00007 -0.00004 0.00005 0.00002 D3 0.00038 -0.00114 0.00474 -0.00147 -0.00078 A5 A6 A7 D1 D2 A5 0.03063 A6 0.00368 0.00521 A7 -0.00137 -0.00010 0.01050 D1 0.00144 -0.00228 0.00291 0.00932 D2 0.00003 0.00001 0.00000 0.00000 0.00000 D3 -0.00137 -0.00010 -0.00507 0.00291 0.00000 D3 D3 0.01050 ITU= -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00046 0.00437 0.01626 0.02019 Eigenvalues --- 0.03140 0.12922 0.18737 0.53753 0.55624 Eigenvalues --- 0.56829 0.71205 Eigenvalue 1 is 2.69D-07 Eigenvector: D2 A5 D1 R4 A1 1 -1.00000 0.00108 -0.00104 0.00085 0.00039 A3 A2 A7 D3 A4 1 0.00039 0.00022 0.00015 0.00015 -0.00007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.07471049D-06. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.39787 0.39746 0.00216 0.19968 0.00283 Iteration 1 RMS(Cart)= 0.01021581 RMS(Int)= 0.19072305 New curvilinear step failed, DQL= 3.10D+00 SP=-3.60D-01. ITry= 1 IFail=1 DXMaxC= 2.09D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00975762 RMS(Int)= 0.18250618 New curvilinear step failed, DQL= 3.11D+00 SP=-3.84D-01. ITry= 2 IFail=1 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00933107 RMS(Int)= 0.17498050 New curvilinear step failed, DQL= 3.11D+00 SP=-4.09D-01. ITry= 3 IFail=1 DXMaxC= 1.83D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00894383 RMS(Int)= 0.16823643 New curvilinear step failed, DQL= 3.12D+00 SP=-4.33D-01. ITry= 4 IFail=1 DXMaxC= 1.70D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00860281 RMS(Int)= 0.16236995 New curvilinear step failed, DQL= 3.12D+00 SP=-4.67D-01. ITry= 5 IFail=1 DXMaxC= 1.69D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00786222 RMS(Int)= 0.15773527 New curvilinear step failed, DQL= 3.14D+00 SP=-5.38D-01. ITry= 6 IFail=1 DXMaxC= 1.61D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00638703 RMS(Int)= 0.15449076 Iteration 2 RMS(Cart)= 0.00260395 RMS(Int)= 0.15000255 Iteration 3 RMS(Cart)= 0.00101439 RMS(Int)= 0.14598618 Iteration 4 RMS(Cart)= 0.00089252 RMS(Int)= 0.14201655 Iteration 5 RMS(Cart)= 0.00089808 RMS(Int)= 0.13805477 Iteration 6 RMS(Cart)= 0.00093226 RMS(Int)= 0.13406536 Iteration 7 RMS(Cart)= 0.00094660 RMS(Int)= 0.13005117 Iteration 8 RMS(Cart)= 0.00096229 RMS(Int)= 0.12599784 Iteration 9 RMS(Cart)= 0.00097868 RMS(Int)= 0.12187715 Iteration 10 RMS(Cart)= 0.00097704 RMS(Int)= 0.11768294 Iteration 11 RMS(Cart)= 0.00095812 RMS(Int)= 0.11342823 Iteration 12 RMS(Cart)= 0.00095475 RMS(Int)= 0.10909614 Iteration 13 RMS(Cart)= 0.00094561 RMS(Int)= 0.10467784 Iteration 14 RMS(Cart)= 0.00090455 RMS(Int)= 0.10019181 Iteration 15 RMS(Cart)= 0.00088956 RMS(Int)= 0.09564703 Iteration 16 RMS(Cart)= 0.00084795 RMS(Int)= 0.09104737 Iteration 17 RMS(Cart)= 0.00085401 RMS(Int)= 0.08645723 Iteration 18 RMS(Cart)= 0.00076107 RMS(Int)= 0.08179458 Iteration 19 RMS(Cart)= 0.00076919 RMS(Int)= 0.07720795 Iteration 20 RMS(Cart)= 0.00069376 RMS(Int)= 0.07258294 Iteration 21 RMS(Cart)= 0.00069746 RMS(Int)= 0.06808533 Iteration 22 RMS(Cart)= 0.00064606 RMS(Int)= 0.06361647 Iteration 23 RMS(Cart)= 0.00057707 RMS(Int)= 0.05915716 Iteration 24 RMS(Cart)= 0.00057820 RMS(Int)= 0.05481766 Iteration 25 RMS(Cart)= 0.00055677 RMS(Int)= 0.05053507 Iteration 26 RMS(Cart)= 0.00058177 RMS(Int)= 0.04457164 Iteration 27 RMS(Cart)= 0.00055305 RMS(Int)= 0.04177535 Iteration 28 RMS(Cart)= 0.00041753 RMS(Int)= 0.03919465 Iteration 29 RMS(Cart)= 0.00079471 RMS(Int)= 0.03172143 Iteration 30 RMS(Cart)= 0.00081508 RMS(Int)= 0.02705909 Iteration 31 RMS(Cart)= 0.00134565 RMS(Int)= 0.01817802 Iteration 32 RMS(Cart)= 0.00054964 RMS(Int)= 0.01702771 New curvilinear step failed: FormB failed. ITry= 7 IFail=2 DXMaxC= 7.73D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00489045 RMS(Int)= 0.15223393 Iteration 2 RMS(Cart)= 0.00199543 RMS(Int)= 0.14807916 Iteration 3 RMS(Cart)= 0.00066296 RMS(Int)= 0.14413179 Iteration 4 RMS(Cart)= 0.00060104 RMS(Int)= 0.14020483 Iteration 5 RMS(Cart)= 0.00060452 RMS(Int)= 0.13627561 Iteration 6 RMS(Cart)= 0.00062387 RMS(Int)= 0.13232891 Iteration 7 RMS(Cart)= 0.00064791 RMS(Int)= 0.12832767 Iteration 8 RMS(Cart)= 0.00065289 RMS(Int)= 0.12427623 Iteration 9 RMS(Cart)= 0.00067039 RMS(Int)= 0.12013465 Iteration 10 RMS(Cart)= 0.00068085 RMS(Int)= 0.11586991 Iteration 11 RMS(Cart)= 0.00067270 RMS(Int)= 0.11147653 Iteration 12 RMS(Cart)= 0.00067470 RMS(Int)= 0.10692695 Iteration 13 RMS(Cart)= 0.00066893 RMS(Int)= 0.10219103 Iteration 14 RMS(Cart)= 0.00067671 RMS(Int)= 0.09729864 Iteration 15 RMS(Cart)= 0.00064688 RMS(Int)= 0.09205087 Iteration 16 RMS(Cart)= 0.00065794 RMS(Int)= 0.08684778 Iteration 17 RMS(Cart)= 0.00061339 RMS(Int)= 0.08146665 Iteration 18 RMS(Cart)= 0.00058965 RMS(Int)= 0.07599960 Iteration 19 RMS(Cart)= 0.00055980 RMS(Int)= 0.07047028 Iteration 20 RMS(Cart)= 0.00053886 RMS(Int)= 0.06452280 Iteration 21 RMS(Cart)= 0.00051602 RMS(Int)= 0.05897500 Iteration 22 RMS(Cart)= 0.00047874 RMS(Int)= 0.05332623 Iteration 23 RMS(Cart)= 0.00045215 RMS(Int)= 0.04797811 Iteration 24 RMS(Cart)= 0.00050995 RMS(Int)= 0.04142749 Iteration 25 RMS(Cart)= 0.00076725 RMS(Int)= 0.03202992 Iteration 26 RMS(Cart)= 0.00094745 RMS(Int)= 0.02191493 Iteration 27 RMS(Cart)= 0.00087085 RMS(Int)= 0.01233759 SLEqS3 Cycle: 181 Max:0.349203E-01 RMS:0.134557E-01 Conv:0.301230E-01 SLEqS3 Cycle: 22 Max:0.386269E-01 RMS: 10711.9 Conv:0.301230E-01 Iteration 28 RMS(Cart)= 0.00169249 RMS(Int)= 0.01189272 SLEqS3 Cycle: 181 Max:0.348800E-01 RMS:0.134571E-01 Conv:0.708279E-05 SLEqS3 Cycle: 181 Max:0.348846E-01 RMS:0.134588E-01 Conv:0.708279E-05 Iteration 29 RMS(Cart)= 0.00222554 RMS(Int)= 0.01167415 SLEqS3 Cycle: 181 Max:0.270227E-01 RMS:0.931823E-02 Conv:0.136635E-01 SLEqS3 Cycle: 15 Max:0.349362E-01 RMS: 4855.28 Conv:0.136635E-01 Iteration 30 RMS(Cart)= 0.00001974 RMS(Int)= 0.01167359 SLEqS3 Cycle: 15 Max:0.343107E-01 RMS: 956.652 Conv:0.269262E-02 Iteration 31 RMS(Cart)= 0.00049859 RMS(Int)= 0.01167636 SLEqS3 Cycle: 15 Max:0.344125E-01 RMS: 222.902 Conv:0.627589E-03 Iteration 32 RMS(Cart)= 0.00003749 RMS(Int)= 0.01167559 SLEqS3 Cycle: 181 Max:0.349796E-01 RMS:0.124044E-01 Conv:0.212601E-03 SLEqS3 Cycle: 29 Max:0.342812E-01 RMS:0.134251E-01 Conv:0.212601E-03 Iteration 33 RMS(Cart)= 0.00003664 RMS(Int)= 0.01167643 SLEqS3 Cycle: 29 Max:0.343512E-01 RMS:0.134249E-01 Conv:0.195660E-03 Iteration 34 RMS(Cart)= 0.00000365 RMS(Int)= 0.01167651 SLEqS3 Cycle: 29 Max:0.342953E-01 RMS:0.134243E-01 Conv:0.226896E-04 Iteration 35 RMS(Cart)= 0.00000455 RMS(Int)= 0.01167662 SLEqS3 Cycle: 181 Max:0.347486E-01 RMS:0.134218E-01 Conv:0.451969E-05 SLEqS3 Cycle: 181 Max:0.347487E-01 RMS:0.134218E-01 Conv:0.451969E-05 Iteration 36 RMS(Cart)= 0.00030047 RMS(Int)= 0.01167276 SLEqS3 Cycle: 181 Max:0.349988E-01 RMS:0.124064E-01 Conv:0.204687E-02 SLEqS3 Cycle: 15 Max:0.347374E-01 RMS: 727.072 Conv:0.204687E-02 Iteration 37 RMS(Cart)= 0.00000487 RMS(Int)= 0.01167274 SLEqS3 Cycle: 181 Max:0.338724E-01 RMS:0.120533E-01 Conv:0.606761E-03 SLEqS3 Cycle: 15 Max:0.347401E-01 RMS: 215.529 Conv:0.606761E-03 Iteration 38 RMS(Cart)= 0.00000482 RMS(Int)= 0.01167272 SLEqS3 Cycle: 15 Max:0.347134E-01 RMS: 34.8180 Conv:0.980381E-04 Iteration 39 RMS(Cart)= 0.00002999 RMS(Int)= 0.01167281 SLEqS3 Cycle: 15 Max:0.347162E-01 RMS: 42.9580 Conv:0.120954E-03 Iteration 40 RMS(Cart)= 0.00000395 RMS(Int)= 0.01167280 SLEqS3 Cycle: 29 Max:0.347065E-01 RMS:0.134246E-01 Conv:0.305065E-04 Iteration 41 RMS(Cart)= 0.00000663 RMS(Int)= 0.01167282 SLEqS3 Cycle: 29 Max:0.347166E-01 RMS:0.134246E-01 Conv:0.181345E-04 Iteration 42 RMS(Cart)= 0.00000365 RMS(Int)= 0.01167281 SLEqS3 Cycle: 29 Max:0.347160E-01 RMS:0.134249E-01 Conv:0.604022E-05 Iteration 43 RMS(Cart)= 0.00000064 RMS(Int)= 0.01167281 ITry= 8 IFail=0 DXMaxC= 5.57D-02 DCOld= 1.00D+10 DXMaxT= 9.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82176 0.00009 0.00034 -0.00141 -0.00009 1.82168 R2 1.83748 0.00033 0.00053 -0.00378 0.00001 1.83748 R3 3.65855 -0.00027 0.00107 -0.03183 0.00001 3.65856 R4 4.72505 -0.00004 0.02190 -0.22203 -0.04526 4.67979 R5 1.82611 -0.00065 0.00038 -0.01218 -0.00015 1.82596 R6 1.82424 0.00030 0.00053 -0.00930 -0.00223 1.82201 A1 1.84570 -0.00018 -0.00226 -0.01055 -0.00529 1.84041 A2 2.78316 -0.00003 0.00766 -0.11706 -0.00946 2.77370 A3 1.85457 -0.00030 -0.00144 -0.02361 -0.00426 1.85031 A4 3.14159 0.00050 -0.00411 0.15154 0.00000 3.14159 A5 3.85835 0.00022 0.01513 -0.16663 -0.03901 3.81934 A6 3.14159 -0.00009 0.00271 -0.02661 0.00000 3.14159 A7 2.25881 -0.00010 0.00289 -0.13295 -0.03704 2.22176 D1 1.99683 0.00012 -0.02889 0.42535 0.09883 2.09566 D2 -1.03961 0.00000 0.67663 0.00304 0.67754 -0.36207 D3 2.25881 -0.00010 0.00289 -0.13295 -0.03704 2.22176 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.055681 0.001800 NO RMS Displacement 0.025817 0.001200 NO Predicted change in Energy=-9.255857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.162965 0.854714 0.149507 2 1 0 2.118275 0.738737 0.092863 3 1 0 1.006876 1.800738 -0.012192 4 8 0 0.696092 3.684339 -0.334147 5 1 0 0.135170 3.845293 -1.104283 6 1 0 0.291800 4.168301 0.395196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.963989 0.000000 3 H 0.972354 1.540808 0.000000 4 O 2.908380 3.298714 1.936026 0.000000 5 H 3.401752 3.875120 2.476437 0.966255 0.000000 6 H 3.434990 3.897348 2.506523 0.964164 1.541851 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.524950 0.018234 -0.115586 2 1 0 1.849774 -0.131035 0.779670 3 1 0 0.555262 0.007020 -0.044508 4 8 0 -1.375455 -0.015308 0.097014 5 1 0 -1.781677 0.813777 -0.188034 6 1 0 -1.819318 -0.713172 -0.398551 --------------------------------------------------------------------- Rotational constants (GHZ): 219.7319090 6.4065334 6.3973259 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4928363854 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 9.86D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987135 -0.159890 0.000272 0.000329 Ang= -18.40 deg. ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2371400. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.877654620 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000358785 -0.000207660 -0.000051701 2 1 0.000261499 -0.000341345 0.000038140 3 1 0.000335895 0.000886612 0.000125335 4 8 -0.000081870 -0.001017576 -0.001765463 5 1 0.000383674 -0.000000183 0.000205341 6 1 -0.000540414 0.000680152 0.001448348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765463 RMS 0.000686224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662714 RMS 0.000514684 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= 3.60D-06 DEPred=-9.26D-06 R=-3.89D-01 Trust test=-3.89D-01 RLast= 6.89D-01 DXMaxT set to 4.88D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56209 R2 0.01168 0.58007 R3 -0.00823 -0.02148 0.04640 R4 0.00670 0.01937 -0.01095 0.02496 R5 0.00023 0.01157 -0.04254 0.05144 0.57391 R6 0.01461 0.02677 -0.03119 0.03582 0.02620 A1 0.01526 0.00329 0.03161 -0.01733 -0.01282 A2 -0.00566 -0.02080 -0.00781 -0.00809 -0.07807 A3 0.01558 0.02277 0.01064 0.00346 0.06101 A4 -0.00052 0.00504 -0.00132 0.00145 0.00516 A5 -0.00305 -0.01161 0.01203 -0.01673 -0.04161 A6 -0.00390 -0.00486 0.00425 -0.00145 -0.00123 A7 0.00035 0.00083 -0.00002 0.00089 -0.00013 D1 0.00181 0.00268 0.00033 0.00427 0.00070 D2 0.00000 0.00001 0.00001 0.00000 0.00001 D3 0.00035 0.00083 -0.00002 0.00089 -0.00013 R6 A1 A2 A3 A4 R6 0.58591 A1 -0.01391 0.16223 A2 -0.03347 0.00081 0.04336 A3 0.03460 -0.02736 -0.02943 0.14865 A4 -0.01345 -0.00814 0.00436 0.00151 0.00768 A5 -0.02063 0.02281 0.01296 -0.00206 0.00445 A6 -0.02203 -0.00511 -0.00315 0.00464 0.00183 A7 0.00423 0.00123 0.00337 -0.00022 0.00020 D1 0.00841 0.00140 0.00781 -0.00006 0.00430 D2 0.00001 0.00004 -0.00002 0.00004 0.00000 D3 0.00423 0.00123 0.00337 -0.00022 0.00020 A5 A6 A7 D1 D2 A5 0.03030 A6 -0.00092 0.00592 A7 -0.00072 0.00010 0.01043 D1 0.00292 0.00140 0.00231 0.00712 D2 0.00002 0.00000 0.00000 0.00000 0.00000 D3 -0.00072 0.00010 -0.00514 0.00231 0.00000 D3 D3 0.01043 ITU= -1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00000 0.00108 0.00242 0.00853 0.01696 Eigenvalues --- 0.02968 0.12492 0.16148 0.54124 0.55695 Eigenvalues --- 0.56871 0.66331 Eigenvalue 1 is 2.56D-07 Eigenvector: D2 D1 A6 A2 A4 1 -0.99999 0.00304 -0.00181 -0.00169 0.00134 R4 R3 D3 A7 A1 1 -0.00096 -0.00055 -0.00031 -0.00031 0.00029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.12462760D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93148 1.50517 -4.01814 -2.01418 2.59566 Maximum step size ( 0.488) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.00160334 RMS(Int)= 0.30647738 Iteration 2 RMS(Cart)= 0.00104165 RMS(Int)= 0.27150190 Iteration 3 RMS(Cart)= 0.00059376 RMS(Int)= 0.25823373 Iteration 4 RMS(Cart)= 0.00062309 RMS(Int)= 0.24796649 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00145975 RMS(Int)= 0.30569532 Iteration 2 RMS(Cart)= 0.00065576 RMS(Int)= 0.29486589 Iteration 3 RMS(Cart)= 0.00114868 RMS(Int)= 0.27217204 New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 6.41D-03 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00133692 RMS(Int)= 0.30492638 Iteration 2 RMS(Cart)= 0.00093188 RMS(Int)= 0.28176720 Iteration 3 RMS(Cart)= 0.00054815 RMS(Int)= 0.26989852 Iteration 4 RMS(Cart)= 0.00135664 RMS(Int)= 0.23848959 Iteration 5 RMS(Cart)= 0.00074837 RMS(Int)= 0.22792759 Iteration 6 RMS(Cart)= 0.00110614 RMS(Int)= 0.20034048 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 1.03D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00124142 RMS(Int)= 0.30417064 Iteration 2 RMS(Cart)= 0.00100505 RMS(Int)= 0.28094650 Iteration 3 RMS(Cart)= 0.00084675 RMS(Int)= 0.25817880 Iteration 4 RMS(Cart)= 0.00130373 RMS(Int)= 0.21538595 Iteration 5 RMS(Cart)= 0.00134676 RMS(Int)= 0.20715816 Iteration 6 RMS(Cart)= 0.00334552 RMS(Int)= 0.19704197 New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00118033 RMS(Int)= 0.30342820 Iteration 2 RMS(Cart)= 0.00110437 RMS(Int)= 0.28013796 Iteration 3 RMS(Cart)= 0.00090140 RMS(Int)= 0.25726685 Iteration 4 RMS(Cart)= 0.00074092 RMS(Int)= 0.23702874 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 1.01D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00115956 RMS(Int)= 0.30269914 Iteration 2 RMS(Cart)= 0.00153127 RMS(Int)= 0.26720594 Iteration 3 RMS(Cart)= 0.00048485 RMS(Int)= 0.25798676 New curvilinear step failed: FormB failed. ITry= 6 IFail=2 DXMaxC= 7.86D-03 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00118167 RMS(Int)= 0.30198355 Iteration 2 RMS(Cart)= 0.00106410 RMS(Int)= 0.28666085 Iteration 3 RMS(Cart)= 0.00198001 RMS(Int)= 0.24339703 Iteration 4 RMS(Cart)= 0.00110872 RMS(Int)= 0.20129782 New curvilinear step failed: FormB failed. ITry= 7 IFail=2 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00124480 RMS(Int)= 0.30128150 Iteration 2 RMS(Cart)= 0.00150034 RMS(Int)= 0.27778636 Iteration 3 RMS(Cart)= 0.00113703 RMS(Int)= 0.25461716 Iteration 4 RMS(Cart)= 0.00099337 RMS(Int)= 0.23405073 New curvilinear step failed: FormB failed. ITry= 8 IFail=2 DXMaxC= 1.21D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00134358 RMS(Int)= 0.30059309 Iteration 2 RMS(Cart)= 0.00165163 RMS(Int)= 0.27702754 Iteration 3 RMS(Cart)= 0.00123211 RMS(Int)= 0.25376308 New curvilinear step failed: FormB failed. ITry= 9 IFail=2 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00147121 RMS(Int)= 0.29991838 Iteration 2 RMS(Cart)= 0.00119999 RMS(Int)= 0.28892999 Iteration 3 RMS(Cart)= 0.00142653 RMS(Int)= 0.26545673 Iteration 4 RMS(Cart)= 0.00112417 RMS(Int)= 0.24997285 Iteration 5 RMS(Cart)= 0.00117348 RMS(Int)= 0.22918293 Iteration 6 RMS(Cart)= 0.00077563 RMS(Int)= 0.21695222 Iteration 7 RMS(Cart)= 0.00061396 RMS(Int)= 0.20391209 Iteration 8 RMS(Cart)= 0.00066117 RMS(Int)= 0.18069333 New curvilinear step failed: FormB failed. ITry=10 IFail=2 DXMaxC= 1.88D-02 DCOld= 1.00D+10 DXMaxT= 4.88D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82168 0.00030 0.00002 -0.00026 0.00029 1.82196 R2 1.83748 0.00052 0.00082 -0.00170 0.00000 1.83748 R3 3.65856 -0.00027 -0.00200 -0.01265 0.00000 3.65856 R4 4.67979 0.00002 0.04219 -0.02427 0.02587 4.70565 R5 1.82596 -0.00043 0.00045 -0.00464 0.00304 1.82900 R6 1.82201 0.00166 -0.00097 0.00059 -0.00047 1.82154 A1 1.84041 0.00057 -0.00169 0.00419 0.00002 1.84043 A2 2.77370 -0.00020 0.02131 -0.03068 0.00447 2.77818 A3 1.85031 0.00004 0.00215 -0.00210 0.00292 1.85323 A4 3.14159 0.00030 0.00054 0.02364 0.00000 3.14159 A5 3.81934 0.00048 0.03989 -0.00913 0.02107 3.84041 A6 3.14159 -0.00041 0.02192 -0.03195 0.00000 3.14159 A7 2.22176 -0.00007 0.04130 -0.02157 0.02429 2.24605 D1 2.09566 -0.00001 -0.05102 0.06016 -0.02729 2.06837 D2 -0.36207 0.00000 -4.88932 0.03185 0.74109 0.37902 D3 2.22176 -0.00007 0.04130 -0.02157 0.02429 2.24605 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.018808 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-3.938330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.165445 0.852157 0.155233 2 1 0 2.120290 0.737137 0.087352 3 1 0 1.006164 1.797384 -0.008009 4 8 0 0.689025 3.679400 -0.333037 5 1 0 0.138536 3.855246 -1.109438 6 1 0 0.291718 4.170799 0.394843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.964141 0.000000 3 H 0.972355 1.540940 0.000000 4 O 2.908382 3.298812 1.936028 0.000000 5 H 3.416501 3.883589 2.490124 0.967863 0.000000 6 H 3.440087 3.902340 2.511139 0.963916 1.544635 6 6 H 0.000000 Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.526106 0.008846 -0.116576 2 1 0 1.850176 -0.064515 0.788501 3 1 0 0.556353 0.003123 -0.045730 4 8 0 -1.374496 -0.008270 0.095330 5 1 0 -1.795776 0.798756 -0.233288 6 1 0 -1.823636 -0.741970 -0.339516 --------------------------------------------------------------------- Rotational constants (GHZ): 220.9196597 6.4008121 6.3909996 Standard basis: 6-31+G(d,p) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 92 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4760646643 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 58 RedAO= T EigKep= 9.97D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Initial guess from the checkpoint file: "h2o_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 0.036948 -0.000100 -0.000182 Ang= 4.23 deg. Keep R1 ints in memory in canonical form, NReq=2371400. 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. SCF Done: E(RB3LYP) = -152.877652011 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000169077 -0.000176935 -0.000056890 2 1 0.000111948 -0.000322627 0.000058678 3 1 0.000222932 0.000836221 0.000067638 4 8 -0.000548766 -0.000880588 -0.003266479 5 1 0.001186264 -0.000284510 0.001770481 6 1 -0.000803301 0.000828439 0.001426572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266479 RMS 0.001071673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Tors failed for dihedral 1 - 3 - 4 - 5 FormBX had a problem. Error termination via Lnk1e in /opt/ohpc/pub/Gaussian/floq/g09/l103.exe at Fri May 24 15:26:10 2019. Job cpu time: 0 days 0 hours 2 minutes 37.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1