Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379136/Gau-9031.inp" -scrdir="/scratch/webmo-13362/379136/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9032. 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: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,11=2,16=1,25=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; 1/14=-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=1,11=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; 1/14=-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; ------------------------------ H2O4P(-1) dihydrogen phosphate ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 P O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.79 B2 1.05 B3 1.79 B4 1.05 B5 1.79 B6 1.79 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 D1 -60. D2 -180. D3 -180. D4 60. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,4) 1.79 estimate D2E/DX2 ! ! R3 R(1,6) 1.79 estimate D2E/DX2 ! ! R4 R(1,7) 1.79 estimate D2E/DX2 ! ! R5 R(2,3) 1.05 estimate D2E/DX2 ! ! R6 R(4,5) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(6,1,4,5) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,4,5) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 30 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.790000 3 1 0 0.989949 0.000000 2.140000 4 8 0 0.843814 1.461529 -0.596667 5 1 0 0.843814 1.461529 -1.646667 6 8 0 -1.687628 0.000000 -0.596667 7 8 0 0.843814 -1.461529 -0.596667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.790000 0.000000 3 H 2.357880 1.050000 0.000000 4 O 1.790000 2.923058 3.105924 0.000000 5 H 2.357880 3.828677 4.061560 1.050000 0.000000 6 O 1.790000 2.923058 3.828677 2.923058 3.105924 7 O 1.790000 2.923058 3.105924 2.923058 3.105924 6 7 6 O 0.000000 7 O 2.923058 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 0.000000 0.048904 0.000000 2 8 0 1.668850 -0.319613 -0.532199 3 1 0 2.030780 -1.149234 0.000000 4 8 0 -1.051846 -1.365403 -0.312184 5 1 0 -2.030780 -1.149234 0.000000 6 8 0 -0.617004 1.463210 -0.907272 7 8 0 0.000000 0.417420 1.751655 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6228353 3.4859136 3.4190921 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.0101969930 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 9.77D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -643.444885065 A.U. after 18 cycles NFock= 18 Conv=0.95D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.05199 -19.01798 -19.00798 -18.89988 -18.89711 Alpha occ. eigenvalues -- -6.48812 -4.65355 -4.65218 -4.64885 -0.83261 Alpha occ. eigenvalues -- -0.81112 -0.66869 -0.64000 -0.40860 -0.33157 Alpha occ. eigenvalues -- -0.26403 -0.22604 -0.18314 -0.17539 -0.15260 Alpha occ. eigenvalues -- -0.11065 -0.05651 -0.05289 -0.02852 -0.02019 Alpha virt. eigenvalues -- 0.14394 0.20277 0.23338 0.26980 0.28261 Alpha virt. eigenvalues -- 0.29955 0.48157 0.53029 0.53244 0.54976 Alpha virt. eigenvalues -- 0.75850 0.77471 0.90473 0.91184 0.97191 Alpha virt. eigenvalues -- 0.99651 1.00427 1.09352 1.09872 1.11883 Alpha virt. eigenvalues -- 1.12439 1.15453 1.19133 1.20868 1.25195 Alpha virt. eigenvalues -- 1.26482 1.28631 1.35201 1.35670 1.53945 Alpha virt. eigenvalues -- 1.55043 1.57454 1.79635 1.90535 1.90997 Alpha virt. eigenvalues -- 1.92224 1.95008 1.98392 2.05921 2.07529 Alpha virt. eigenvalues -- 2.07670 2.07837 2.10946 2.15783 2.19713 Alpha virt. eigenvalues -- 2.21416 2.23618 2.30075 2.41819 2.46013 Alpha virt. eigenvalues -- 2.60895 2.64101 2.67645 3.74951 3.76630 Alpha virt. eigenvalues -- 3.81876 3.84020 4.02336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.000505 0.115325 0.008273 0.118548 -0.001696 0.349810 2 O 0.115325 8.409716 0.196196 -0.008554 0.000316 -0.014057 3 H 0.008273 0.196196 0.428394 -0.000361 0.000017 0.000604 4 O 0.118548 -0.008554 -0.000361 8.427583 0.216662 -0.019117 5 H -0.001696 0.000316 0.000017 0.216662 0.397056 0.000524 6 O 0.349810 -0.014057 0.000604 -0.019117 0.000524 8.405931 7 O 0.352486 -0.019330 0.000547 -0.019373 0.000527 -0.023145 7 1 P 0.352486 2 O -0.019330 3 H 0.000547 4 O -0.019373 5 H 0.000527 6 O -0.023145 7 O 8.422414 Mulliken charges: 1 1 P 1.056749 2 O -0.679611 3 H 0.366329 4 O -0.715386 5 H 0.386594 6 O -0.700549 7 O -0.714126 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.056749 2 O -0.313282 4 O -0.328792 6 O -0.700549 7 O -0.714126 Electronic spatial extent (au): = 500.7804 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3784 Y= -4.7740 Z= -0.5818 Tot= 4.8241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9144 YY= -44.4219 ZZ= -49.9072 XY= -0.0508 XZ= -0.4028 YZ= 0.0789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8334 YY= -1.6741 ZZ= -7.1594 XY= -0.0508 XZ= -0.4028 YZ= 0.0789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9322 YYY= -8.4540 ZZZ= -12.8276 XYY= 9.2378 XXY= -12.8007 XXZ= 6.0317 XZZ= 0.6792 YZZ= -6.4309 YYZ= 5.8568 XYZ= -1.8177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4131 YYYY= -211.7595 ZZZZ= -216.3849 XXXY= 2.1807 XXXZ= 4.2240 YYYX= -4.0333 YYYZ= 3.6604 ZZZX= -1.6035 ZZZY= -1.0584 XXYY= -56.0916 XXZZ= -71.5088 YYZZ= -71.0588 XXYZ= -2.1540 YYXZ= -3.9622 ZZXY= 1.8270 N-N= 2.340101969930D+02 E-N=-2.002977776509D+03 KE= 6.383597202874D+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 15 -0.061667999 -0.111855994 -0.093160782 2 8 0.052128469 0.017259607 -0.026041533 3 1 -0.049530657 -0.002134444 -0.024934781 4 8 -0.011121019 -0.019907443 -0.021428887 5 1 -0.006423634 -0.011423288 0.059573992 6 8 0.123017143 0.014756450 0.054566695 7 8 -0.046402303 0.113305111 0.051425296 ------------------------------------------------------------------- Cartesian Forces: Max 0.123017143 RMS 0.058728969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134170899 RMS 0.050744340 Search for a local minimum. Step number 1 out of a maximum of 30 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 0.26921 R2 0.00000 0.26921 R3 0.00000 0.00000 0.26921 R4 0.00000 0.00000 0.00000 0.26921 R5 0.00000 0.00000 0.00000 0.00000 0.39877 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 A8 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.39877 A1 0.00000 0.25000 A2 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 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 A8 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.25000 A6 0.00000 0.25000 A7 0.00000 0.00000 0.16000 A8 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00900 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D5 D6 D2 0.00900 D3 0.00000 0.00900 D4 0.00000 0.00000 0.00900 D5 0.00000 0.00000 0.00000 0.00900 D6 0.00000 0.00000 0.00000 0.00000 0.00900 ITU= 0 Eigenvalues --- 0.00900 0.00900 0.12241 0.13753 0.16000 Eigenvalues --- 0.16000 0.18427 0.22322 0.25000 0.26921 Eigenvalues --- 0.26921 0.26921 0.26921 0.39877 0.39877 RFO step: Lambda=-1.29899457D-01 EMin= 8.99557642D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.08718769 RMS(Int)= 0.00164957 Iteration 2 RMS(Cart)= 0.00180179 RMS(Int)= 0.00043152 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00043151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 -0.05098 0.00000 -0.06828 -0.06828 3.31433 R2 3.38261 -0.04657 0.00000 -0.06237 -0.06237 3.32024 R3 3.38261 -0.13417 0.00000 -0.17972 -0.17972 3.20289 R4 3.38261 -0.13153 0.00000 -0.17618 -0.17618 3.20643 R5 1.98421 -0.05501 0.00000 -0.05563 -0.05563 1.92859 R6 1.98421 -0.05958 0.00000 -0.06024 -0.06024 1.92397 A1 1.91063 -0.04011 0.00000 -0.06712 -0.06801 1.84263 A2 1.91063 0.00011 0.00000 -0.00305 -0.00382 1.90682 A3 1.91063 0.00504 0.00000 0.00479 0.00401 1.91464 A4 1.91063 0.00498 0.00000 0.00444 0.00357 1.91421 A5 1.91063 0.00127 0.00000 -0.00081 -0.00154 1.90909 A6 1.91063 0.02871 0.00000 0.06174 0.06135 1.97199 A7 1.91063 -0.01389 0.00000 -0.02561 -0.02561 1.88503 A8 1.91063 -0.02600 0.00000 -0.04794 -0.04794 1.86269 D1 -1.04720 -0.00082 0.00000 -0.00458 -0.00443 -1.05163 D2 3.14159 0.01757 0.00000 0.03295 0.03260 -3.10899 D3 1.04720 -0.02074 0.00000 -0.04374 -0.04354 1.00366 D4 3.14159 0.00117 0.00000 0.00178 0.00186 -3.13974 D5 -1.04720 -0.02022 0.00000 -0.04034 -0.04014 -1.08734 D6 1.04720 0.01878 0.00000 0.03751 0.03724 1.08444 Item Value Threshold Converged? Maximum Force 0.134171 0.000450 NO RMS Force 0.050744 0.000300 NO Maximum Displacement 0.199976 0.001800 NO RMS Displacement 0.087425 0.001200 NO Predicted change in Energy=-5.710466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.014346 -0.029976 -0.024300 2 8 0 0.003783 0.020172 1.728756 3 1 0 0.977567 0.023526 2.034177 4 8 0 0.828600 1.420473 -0.546472 5 1 0 0.826744 1.409940 -1.564536 6 8 0 -1.618980 0.015515 -0.568131 7 8 0 0.830396 -1.398122 -0.566161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.753867 0.000000 3 H 2.285625 1.020563 0.000000 4 O 1.756993 2.796038 2.938265 0.000000 5 H 2.270048 3.668037 3.859486 1.018120 0.000000 6 O 1.694896 2.812307 3.676157 2.822238 2.986438 7 O 1.696769 2.821611 2.967237 2.818664 2.980265 6 7 6 O 0.000000 7 O 2.828041 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.015685 0.084030 0.017893 2 8 0 1.618418 -0.259000 -0.518842 3 1 0 1.963258 -1.059574 0.011928 4 8 0 -0.939241 -1.371446 -0.322194 5 1 0 -1.893892 -1.190394 -0.018171 6 8 0 -0.639064 1.378551 -0.881155 7 8 0 -0.019374 0.375586 1.689421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8705053 3.7684898 3.7001123 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.8126679534 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 9.04D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.002968 0.002533 -0.020065 Ang= -2.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.509866325 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0076 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 15 -0.055826946 -0.095993804 -0.077598989 2 8 0.037843182 0.014253203 -0.026204299 3 1 -0.034961143 -0.002461272 -0.015978648 4 8 -0.010100853 -0.018173347 -0.011402795 5 1 -0.003977310 -0.007144572 0.040100846 6 8 0.111144245 0.009788788 0.047136110 7 8 -0.044121174 0.099731004 0.043947775 ------------------------------------------------------------------- Cartesian Forces: Max 0.111144245 RMS 0.050185817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120087577 RMS 0.043185196 Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.50D-02 DEPred=-5.71D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2944D-01 Trust test= 1.14D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26368 R2 -0.00327 0.26823 R3 -0.02351 -0.01875 0.19356 R4 -0.02188 -0.01706 -0.07236 0.20018 R5 -0.00151 0.00189 -0.02046 -0.01792 0.40642 R6 -0.00048 0.00335 -0.02039 -0.01751 0.01040 A1 -0.00763 -0.00588 -0.02562 -0.02439 -0.00603 A2 -0.00082 -0.00077 -0.00204 -0.00202 -0.00106 A3 -0.00062 -0.00087 -0.00014 -0.00033 -0.00162 A4 -0.00095 -0.00122 -0.00073 -0.00094 -0.00217 A5 -0.00173 -0.00189 -0.00297 -0.00312 -0.00300 A6 0.00738 0.00586 0.02386 0.02281 0.00634 A7 0.00098 0.00177 -0.00185 -0.00124 0.00372 A8 0.00275 0.00435 -0.00206 -0.00081 0.00866 D1 0.00030 0.00034 0.00042 0.00046 0.00056 D2 -0.00249 -0.00286 -0.00357 -0.00389 -0.00470 D3 0.00206 0.00239 0.00284 0.00312 0.00397 D4 -0.00045 -0.00051 -0.00067 -0.00073 -0.00083 D5 0.00286 0.00329 0.00409 0.00445 0.00542 D6 -0.00263 -0.00303 -0.00376 -0.00410 -0.00499 R6 A1 A2 A3 A4 R6 0.41249 A1 -0.00583 0.24139 A2 -0.00116 -0.00073 0.24996 A3 -0.00195 -0.00015 0.00006 0.25019 A4 -0.00258 -0.00038 0.00006 0.00023 0.25029 A5 -0.00345 -0.00115 0.00000 0.00026 0.00030 A6 0.00630 0.00807 0.00065 0.00006 0.00025 A7 0.00460 -0.00034 -0.00021 -0.00051 -0.00065 A8 0.01057 -0.00007 -0.00041 -0.00111 -0.00140 D1 0.00065 0.00017 -0.00001 -0.00005 -0.00006 D2 -0.00548 -0.00146 0.00005 0.00044 0.00052 D3 0.00463 0.00118 -0.00005 -0.00038 -0.00045 D4 -0.00097 -0.00027 0.00001 0.00008 0.00009 D5 0.00631 0.00168 -0.00006 -0.00051 -0.00061 D6 -0.00581 -0.00154 0.00005 0.00047 0.00056 A5 A6 A7 A8 D1 A5 0.25025 A6 0.00095 0.24247 A7 -0.00078 0.00055 0.16131 A8 -0.00161 0.00057 0.00290 0.16638 D1 -0.00006 -0.00014 0.00015 0.00032 0.00901 D2 0.00048 0.00116 -0.00128 -0.00271 -0.00011 D3 -0.00042 -0.00092 0.00109 0.00231 0.00009 D4 0.00008 0.00022 -0.00022 -0.00047 -0.00002 D5 -0.00056 -0.00133 0.00148 0.00312 0.00012 D6 0.00051 0.00122 -0.00136 -0.00288 -0.00011 D2 D3 D4 D5 D6 D2 0.00989 D3 -0.00077 0.00967 D4 0.00015 -0.00013 0.00902 D5 -0.00103 0.00089 -0.00018 0.01019 D6 0.00095 -0.00082 0.00016 -0.00110 0.01001 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15638939 RMS(Int)= 0.05161524 Iteration 2 RMS(Cart)= 0.05093022 RMS(Int)= 0.00268730 Iteration 3 RMS(Cart)= 0.00021740 RMS(Int)= 0.00268080 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00268080 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00268080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31433 -0.04180 -0.13656 0.00000 -0.13656 3.17776 R2 3.32024 -0.03619 -0.12475 0.00000 -0.12475 3.19549 R3 3.20289 -0.12009 -0.35944 0.00000 -0.35944 2.84345 R4 3.20643 -0.11642 -0.35236 0.00000 -0.35236 2.85407 R5 1.92859 -0.03814 -0.11125 0.00000 -0.11125 1.81733 R6 1.92397 -0.04002 -0.12049 0.00000 -0.12049 1.80348 A1 1.84263 -0.03446 -0.13601 0.00000 -0.14113 1.70150 A2 1.90682 -0.00002 -0.00763 0.00000 -0.01225 1.89457 A3 1.91464 0.00350 0.00802 0.00000 0.00316 1.91780 A4 1.91421 0.00317 0.00715 0.00000 0.00179 1.91600 A5 1.90909 -0.00035 -0.00308 0.00000 -0.00758 1.90152 A6 1.97199 0.02416 0.12271 0.00000 0.12021 2.09219 A7 1.88503 -0.00936 -0.05121 0.00000 -0.05121 1.83382 A8 1.86269 -0.01649 -0.09589 0.00000 -0.09589 1.76680 D1 -1.05163 -0.00046 -0.00887 0.00000 -0.00792 -1.05955 D2 -3.10899 0.01453 0.06520 0.00000 0.06263 -3.04636 D3 1.00366 -0.01810 -0.08708 0.00000 -0.08546 0.91820 D4 -3.13974 0.00065 0.00371 0.00000 0.00419 -3.13555 D5 -1.08734 -0.01671 -0.08029 0.00000 -0.07866 -1.16600 D6 1.08444 0.01554 0.07448 0.00000 0.07237 1.15680 Item Value Threshold Converged? Maximum Force 0.120088 0.000450 NO RMS Force 0.043185 0.000300 NO Maximum Displacement 0.396240 0.001800 NO RMS Displacement 0.176171 0.001200 NO Predicted change in Energy=-9.765486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.039082 -0.084198 -0.069866 2 8 0 0.015450 0.064571 1.604252 3 1 0 0.951569 0.069268 1.824496 4 8 0 0.796832 1.337104 -0.444771 5 1 0 0.792380 1.309223 -1.398715 6 8 0 -1.471558 0.035189 -0.514667 7 8 0 0.788173 -1.269629 -0.507395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681600 0.000000 3 H 2.143257 0.961690 0.000000 4 O 1.690978 2.535428 2.604020 0.000000 5 H 2.097329 3.342243 3.457154 0.954361 0.000000 6 O 1.504689 2.588798 3.368143 2.616384 2.744107 7 O 1.510308 2.614621 2.693893 2.607500 2.728543 6 7 6 O 0.000000 7 O 2.609403 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.087187 0.133093 0.031623 2 8 0 1.533511 0.138447 -0.416804 3 1 0 1.967619 -0.450340 0.207478 4 8 0 -0.373092 -1.518067 -0.194953 5 1 0 -1.295132 -1.581413 0.043032 6 8 0 -0.866539 0.928360 -0.980429 7 8 0 -0.214465 0.455680 1.501578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5289936 4.4297299 4.3587637 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1618090673 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.43D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986348 0.053591 0.026257 -0.153478 Ang= 18.96 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.581607450 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0059 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 15 -0.013707345 -0.016197412 -0.001445626 2 8 -0.005234346 0.004674973 -0.009893853 3 1 0.008332490 -0.001789293 0.003454317 4 8 -0.001536354 -0.002803334 0.016886339 5 1 0.002969524 0.003295471 -0.017041412 6 8 0.004298993 0.005424598 0.004339775 7 8 0.004877038 0.007394996 0.003700460 ------------------------------------------------------------------- Cartesian Forces: Max 0.017041412 RMS 0.008304919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016925577 RMS 0.006547032 Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26673 R2 -0.00078 0.27003 R3 0.00007 0.00481 0.29061 R4 -0.00014 0.00450 0.02031 0.28847 R5 -0.00174 0.00035 0.00407 0.00372 0.39830 R6 -0.00001 0.00234 0.01046 0.00992 0.00196 A1 -0.00504 -0.00365 -0.00785 -0.00792 -0.00554 A2 -0.00110 -0.00110 -0.00227 -0.00230 -0.00164 A3 -0.00095 -0.00114 -0.00258 -0.00259 -0.00161 A4 -0.00127 -0.00147 -0.00347 -0.00347 -0.00206 A5 -0.00210 -0.00220 -0.00576 -0.00569 -0.00300 A6 0.00671 0.00549 0.01538 0.01512 0.00743 A7 0.00062 0.00104 0.00377 0.00363 0.00115 A8 0.00219 0.00304 0.01040 0.01005 0.00352 D1 0.00020 0.00021 0.00064 0.00063 0.00026 D2 -0.00282 -0.00297 -0.00918 -0.00894 -0.00374 D3 0.00270 0.00286 0.00885 0.00862 0.00359 D4 -0.00048 -0.00050 -0.00156 -0.00152 -0.00063 D5 0.00354 0.00374 0.01155 0.01125 0.00470 D6 -0.00330 -0.00348 -0.01077 -0.01049 -0.00438 R6 A1 A2 A3 A4 R6 0.40389 A1 -0.00471 0.24353 A2 -0.00183 -0.00091 0.24995 A3 -0.00202 -0.00043 0.00009 0.25022 A4 -0.00254 -0.00066 0.00009 0.00027 0.25032 A5 -0.00354 -0.00147 0.00004 0.00030 0.00034 A6 0.00727 0.00742 0.00079 0.00013 0.00030 A7 0.00186 -0.00043 -0.00037 -0.00048 -0.00058 A8 0.00513 -0.00010 -0.00074 -0.00106 -0.00128 D1 0.00032 0.00011 -0.00002 -0.00004 -0.00005 D2 -0.00456 -0.00182 0.00015 0.00048 0.00055 D3 0.00439 0.00175 -0.00013 -0.00045 -0.00051 D4 -0.00077 -0.00032 0.00002 0.00008 0.00009 D5 0.00572 0.00232 -0.00017 -0.00058 -0.00067 D6 -0.00534 -0.00216 0.00016 0.00054 0.00062 A5 A6 A7 A8 D1 A5 0.25029 A6 0.00104 0.24249 A7 -0.00074 0.00096 0.16052 A8 -0.00157 0.00135 0.00131 0.16318 D1 -0.00005 -0.00008 0.00007 0.00015 0.00900 D2 0.00053 0.00111 -0.00094 -0.00205 -0.00006 D3 -0.00050 -0.00102 0.00091 0.00199 0.00006 D4 0.00009 0.00020 -0.00016 -0.00034 -0.00001 D5 -0.00064 -0.00139 0.00119 0.00257 0.00008 D6 0.00060 0.00129 -0.00111 -0.00240 -0.00007 D2 D3 D4 D5 D6 D2 0.00981 D3 -0.00080 0.00979 D4 0.00013 -0.00013 0.00902 D5 -0.00103 0.00101 -0.00017 0.01028 D6 0.00096 -0.00094 0.00016 -0.00120 0.01012 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.14584 0.15482 0.15566 Eigenvalues --- 0.15998 0.16212 0.20719 0.24990 0.26662 Eigenvalues --- 0.26921 0.26921 0.31012 0.39774 0.40742 RFO step: Lambda=-3.92383623D-03 EMin= 8.99507645D-03 Quartic linear search produced a step of 0.02200. Iteration 1 RMS(Cart)= 0.04020275 RMS(Int)= 0.00191587 Iteration 2 RMS(Cart)= 0.00162495 RMS(Int)= 0.00048393 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00048392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17776 -0.00606 -0.00300 -0.01893 -0.02193 3.15583 R2 3.19549 0.00115 -0.00274 0.00754 0.00479 3.20028 R3 2.84345 -0.00494 -0.00791 -0.00781 -0.01571 2.82773 R4 2.85407 -0.00421 -0.00775 -0.00538 -0.01314 2.84093 R5 1.81733 0.00890 -0.00245 0.02438 0.02194 1.83927 R6 1.80348 0.01693 -0.00265 0.04480 0.04215 1.84563 A1 1.70150 -0.00837 -0.00310 -0.04527 -0.04918 1.65232 A2 1.89457 0.00036 -0.00027 0.00244 0.00139 1.89596 A3 1.91780 -0.00018 0.00007 -0.00396 -0.00512 1.91268 A4 1.91600 -0.00110 0.00004 -0.00935 -0.00971 1.90628 A5 1.90152 -0.00454 -0.00017 -0.02914 -0.02993 1.87158 A6 2.09219 0.01005 0.00264 0.06309 0.06542 2.15762 A7 1.83382 0.00232 -0.00113 0.01630 0.01517 1.84899 A8 1.76680 0.00867 -0.00211 0.05736 0.05525 1.82205 D1 -1.05955 0.00025 -0.00017 -0.07701 -0.07731 -1.13686 D2 -3.04636 0.00490 0.00138 -0.04825 -0.04693 -3.09328 D3 0.91820 -0.00859 -0.00188 -0.13077 -0.13246 0.78574 D4 -3.13555 -0.00093 0.00009 -0.03694 -0.03645 3.11119 D5 -1.16600 -0.00458 -0.00173 -0.05717 -0.05841 -1.22441 D6 1.15680 0.00425 0.00159 -0.00425 -0.00355 1.15326 Item Value Threshold Converged? Maximum Force 0.016926 0.000450 NO RMS Force 0.006547 0.000300 NO Maximum Displacement 0.069362 0.001800 NO RMS Displacement 0.040136 0.001200 NO Predicted change in Energy=-2.175144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.066611 -0.107548 -0.073383 2 8 0 0.018336 0.097687 1.581773 3 1 0 0.962763 0.040641 1.810056 4 8 0 0.770635 1.320047 -0.432518 5 1 0 0.829085 1.328565 -1.407396 6 8 0 -1.493407 0.037381 -0.500446 7 8 0 0.812963 -1.255244 -0.484751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.669994 0.000000 3 H 2.151491 0.973298 0.000000 4 O 1.693514 2.473356 2.589002 0.000000 5 H 2.155060 3.332792 3.468229 0.976665 0.000000 6 O 1.496373 2.573837 3.372120 2.603024 2.807790 7 O 1.503356 2.594682 2.639677 2.576168 2.743647 6 7 6 O 0.000000 7 O 2.643949 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.130188 0.114282 0.075856 2 8 0 1.348182 0.624956 -0.509391 3 1 0 2.019460 0.125128 -0.012533 4 8 0 0.039315 -1.473590 -0.487987 5 1 0 -0.771550 -1.926422 -0.185799 6 8 0 -1.212864 0.798811 -0.697683 7 8 0 -0.086520 0.060706 1.577623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5825490 4.4632926 4.4068535 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0930401641 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982559 -0.103519 -0.058359 -0.143023 Ang= -21.43 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.583359080 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0059 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 15 0.003079460 0.004013950 0.002125419 2 8 0.001686951 -0.000203497 0.001949735 3 1 -0.003413442 -0.001336475 -0.001348014 4 8 -0.000182895 0.001473155 -0.008382791 5 1 0.000940867 0.000389628 0.006084222 6 8 -0.002873896 -0.001371422 0.000356570 7 8 0.000762955 -0.002965339 -0.000785140 ------------------------------------------------------------------- Cartesian Forces: Max 0.008382791 RMS 0.002950742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016058 RMS 0.002440942 Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.75D-03 DEPred=-2.18D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3398D-01 Trust test= 8.05D-01 RLast= 2.11D-01 DXMaxT set to 6.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26779 R2 0.00330 0.26967 R3 0.00542 0.00832 0.29944 R4 0.00578 0.00763 0.02928 0.29746 R5 -0.00565 -0.00706 -0.00753 -0.00876 0.40907 R6 -0.00694 -0.01138 -0.01073 -0.01291 0.02135 A1 -0.00406 0.00492 0.00220 0.00342 -0.01144 A2 -0.00425 -0.00201 -0.00623 -0.00616 0.00463 A3 -0.00403 -0.00083 -0.00520 -0.00491 0.00397 A4 -0.00182 0.00016 -0.00227 -0.00196 -0.00181 A5 -0.00541 0.00241 -0.00401 -0.00294 0.00096 A6 0.01349 -0.00432 0.01143 0.00906 -0.00051 A7 -0.00086 -0.00102 0.00017 -0.00018 0.00488 A8 0.00547 -0.00263 0.00751 0.00599 0.00012 D1 -0.00231 0.00021 -0.00175 -0.00156 0.00492 D2 -0.01425 -0.00508 -0.02232 -0.02151 0.01850 D3 0.01457 0.00621 0.02373 0.02309 -0.02005 D4 0.00013 -0.00017 -0.00062 -0.00057 -0.00194 D5 0.00788 0.00514 0.01717 0.01675 -0.00402 D6 -0.00997 -0.00494 -0.01868 -0.01810 0.00871 R6 A1 A2 A3 A4 R6 0.43874 A1 -0.01500 0.24302 A2 0.00969 -0.00717 0.25147 A3 0.00832 -0.00692 0.00075 0.24997 A4 -0.00197 -0.00227 -0.00088 -0.00096 0.24974 A5 0.00411 -0.00971 -0.00224 -0.00323 -0.00198 A6 -0.00811 0.02440 0.00570 0.00761 0.00513 A7 0.00860 -0.00288 0.00148 0.00107 -0.00066 A8 -0.00155 0.00838 0.00228 0.00326 0.00127 D1 0.00893 -0.00509 0.00069 -0.00006 -0.00099 D2 0.03640 -0.02492 0.00486 0.00199 -0.00327 D3 -0.03907 0.02538 -0.00583 -0.00289 0.00318 D4 -0.00315 0.00086 -0.00038 -0.00017 0.00025 D5 -0.01028 0.01089 -0.00237 -0.00161 0.00064 D6 0.01874 -0.01557 0.00306 0.00160 -0.00155 A5 A6 A7 A8 D1 A5 0.24187 A6 0.01866 0.20563 A7 -0.00005 -0.00038 0.16176 A8 0.00796 -0.01854 0.00087 0.15251 D1 -0.00265 0.00546 0.00138 0.00338 0.00913 D2 -0.00904 0.02161 0.00553 0.01028 0.00181 D3 0.00819 -0.01973 -0.00607 -0.00950 -0.00257 D4 0.00036 -0.00041 -0.00056 -0.00075 -0.00024 D5 0.00234 -0.00782 -0.00140 -0.00142 -0.00099 D6 -0.00474 0.01275 0.00272 0.00454 0.00115 D2 D3 D4 D5 D6 D2 0.02386 D3 -0.01840 0.03110 D4 -0.00120 0.00140 0.00912 D5 -0.00791 0.00926 0.00041 0.01346 D6 0.00974 -0.01181 -0.00065 -0.00543 0.01558 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00826 0.00901 0.14151 0.15520 0.16050 Eigenvalues --- 0.16286 0.17458 0.20234 0.25335 0.26600 Eigenvalues --- 0.26841 0.26921 0.33116 0.39807 0.46815 RFO step: Lambda=-5.50122743D-04 EMin= 8.25557972D-03 Quartic linear search produced a step of -0.12454. Iteration 1 RMS(Cart)= 0.03551350 RMS(Int)= 0.00135015 Iteration 2 RMS(Cart)= 0.00108870 RMS(Int)= 0.00005445 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15583 0.00032 0.00273 -0.00423 -0.00150 3.15433 R2 3.20028 0.00243 -0.00060 0.00869 0.00809 3.20837 R3 2.82773 0.00250 0.00196 0.00293 0.00489 2.83262 R4 2.84093 0.00293 0.00164 0.00501 0.00664 2.84758 R5 1.83927 -0.00356 -0.00273 -0.00266 -0.00539 1.83387 R6 1.84563 -0.00602 -0.00525 -0.00345 -0.00870 1.83693 A1 1.65232 0.00449 0.00612 0.00699 0.01321 1.66553 A2 1.89596 -0.00233 -0.00017 -0.01085 -0.01100 1.88495 A3 1.91268 -0.00110 0.00064 -0.00654 -0.00583 1.90685 A4 1.90628 0.00101 0.00121 0.00512 0.00639 1.91267 A5 1.87158 0.00069 0.00373 -0.00028 0.00352 1.87510 A6 2.15762 -0.00117 -0.00815 0.00621 -0.00200 2.15562 A7 1.84899 -0.00132 -0.00189 -0.00397 -0.00586 1.84312 A8 1.82205 0.00191 -0.00688 0.02242 0.01554 1.83759 D1 -1.13686 -0.00085 0.00963 -0.10051 -0.09088 -1.22774 D2 -3.09328 -0.00320 0.00584 -0.10636 -0.10043 3.08948 D3 0.78574 0.00150 0.01650 -0.09937 -0.08297 0.70277 D4 3.11119 -0.00017 0.00454 -0.05689 -0.05241 3.05878 D5 -1.22441 -0.00064 0.00727 -0.06464 -0.05741 -1.28182 D6 1.15326 -0.00081 0.00044 -0.05242 -0.05188 1.10138 Item Value Threshold Converged? Maximum Force 0.006016 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.099216 0.001800 NO RMS Displacement 0.035448 0.001200 NO Predicted change in Energy=-3.233947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.065587 -0.093470 -0.070963 2 8 0 0.018603 0.117223 1.582744 3 1 0 0.951925 -0.011862 1.815145 4 8 0 0.753738 1.342372 -0.457714 5 1 0 0.854739 1.327386 -1.424396 6 8 0 -1.502979 0.022326 -0.480081 7 8 0 0.823326 -1.242447 -0.471401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.669200 0.000000 3 H 2.144620 0.970445 0.000000 4 O 1.697796 2.490960 2.653133 0.000000 5 H 2.167398 3.347613 3.506802 0.972060 0.000000 6 O 1.498960 2.565047 3.360920 2.614535 2.855477 7 O 1.506872 2.591484 2.599839 2.585792 2.741027 6 7 6 O 0.000000 7 O 2.647909 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.098926 0.130846 0.083843 2 8 0 1.421642 0.345173 -0.570500 3 1 0 2.005724 -0.249862 -0.073968 4 8 0 -0.323240 -1.432275 -0.539735 5 1 0 -1.168657 -1.737102 -0.169259 6 8 0 -1.034883 1.082879 -0.597698 7 8 0 0.017333 0.007257 1.581132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426068 4.4406388 4.4169596 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.6661907500 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.29D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993364 -0.019274 -0.028460 0.109754 Ang= -13.21 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.583824056 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0060 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 15 0.000250432 0.001570547 0.000013571 2 8 0.000944028 0.000768278 0.000592599 3 1 -0.000796507 -0.001243457 -0.000221629 4 8 -0.001206290 -0.000435210 -0.002281575 5 1 0.000426812 -0.000694976 0.002111188 6 8 0.000543731 -0.000590301 -0.000047162 7 8 -0.000162205 0.000625118 -0.000166992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281575 RMS 0.000967460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045452 RMS 0.000848210 Search for a local minimum. Step number 5 out of a maximum of 30 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= -4.65D-04 DEPred=-3.23D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.0662D+00 5.6016D-01 Trust test= 1.44D+00 RLast= 1.87D-01 DXMaxT set to 6.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26839 R2 -0.00188 0.30744 R3 0.00182 0.03329 0.31564 R4 0.00162 0.03629 0.04779 0.31857 R5 -0.00292 -0.02285 -0.01684 -0.01907 0.41132 R6 -0.00396 -0.02470 -0.01719 -0.01954 0.01785 A1 -0.00660 0.01683 0.00816 0.00958 -0.00887 A2 -0.00089 -0.02328 -0.01930 -0.02078 0.00952 A3 -0.00340 -0.00257 -0.00546 -0.00487 0.00110 A4 -0.00292 0.00556 0.00050 0.00092 -0.00086 A5 -0.00674 0.01088 0.00126 0.00302 -0.00138 A6 0.01351 -0.00211 0.01348 0.01158 -0.00360 A7 -0.00011 -0.00466 -0.00171 -0.00215 0.00430 A8 0.00136 0.02681 0.02671 0.02788 -0.01094 D1 -0.00206 0.00019 -0.00122 -0.00075 0.00275 D2 -0.01219 -0.01830 -0.03058 -0.03085 0.02224 D3 0.01223 0.02505 0.03685 0.03846 -0.03081 D4 -0.00099 0.01013 0.00684 0.00825 -0.00891 D5 0.00949 -0.00828 0.00785 0.00590 0.00333 D6 -0.01076 0.00397 -0.01186 -0.00995 0.00134 R6 A1 A2 A3 A4 R6 0.42450 A1 -0.00342 0.23356 A2 0.00881 -0.00681 0.25964 A3 0.00139 -0.00110 -0.00171 0.24695 A4 0.00286 -0.00624 -0.00087 0.00154 0.24807 A5 0.00361 -0.00910 -0.00593 -0.00265 -0.00164 A6 -0.01338 0.02879 0.00254 0.00579 0.00699 A7 0.00550 -0.00036 0.00157 -0.00053 0.00039 A8 -0.00928 0.01535 -0.01299 0.00309 0.00443 D1 0.00436 -0.00124 -0.00138 -0.00194 0.00067 D2 0.03734 -0.02601 0.01069 0.00115 -0.00387 D3 -0.05180 0.03656 -0.01933 -0.00638 0.00819 D4 -0.01239 0.00885 -0.00875 -0.00296 0.00377 D5 -0.00191 0.00362 0.00679 0.00046 -0.00257 D6 0.00797 -0.00637 -0.00538 -0.00190 0.00246 A5 A6 A7 A8 D1 A5 0.24343 A6 0.01976 0.20464 A7 -0.00029 -0.00162 0.16109 A8 0.01424 -0.01629 -0.00133 0.17491 D1 -0.00206 0.00441 0.00031 0.00408 0.00800 D2 -0.01150 0.01992 0.00595 0.00045 0.00093 D3 0.01316 -0.01992 -0.00935 0.00632 -0.00416 D4 0.00339 -0.00107 -0.00287 0.00818 -0.00165 D5 -0.00115 -0.00774 0.00073 -0.01238 -0.00010 D6 -0.00175 0.01149 0.00009 0.01261 -0.00072 D2 D3 D4 D5 D6 D2 0.02773 D3 -0.02611 0.03813 D4 -0.00587 0.00456 0.01019 D5 -0.00250 0.00373 -0.00216 0.01752 D6 0.00514 -0.00990 -0.00052 -0.00713 0.01459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00904 0.15484 0.15554 0.16026 Eigenvalues --- 0.16341 0.18314 0.20546 0.24698 0.26760 Eigenvalues --- 0.26917 0.28073 0.37165 0.40009 0.50113 RFO step: Lambda=-9.37156211D-04 EMin= 2.64916905D-03 Quartic linear search produced a step of 1.23661. Iteration 1 RMS(Cart)= 0.08397625 RMS(Int)= 0.04272001 Iteration 2 RMS(Cart)= 0.03289574 RMS(Int)= 0.00199775 Iteration 3 RMS(Cart)= 0.00167669 RMS(Int)= 0.00008882 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00008879 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15433 0.00031 -0.00186 -0.00162 -0.00348 3.15085 R2 3.20837 -0.00129 0.01001 -0.00945 0.00055 3.20892 R3 2.83262 -0.00056 0.00605 -0.00662 -0.00057 2.83205 R4 2.84758 -0.00053 0.00822 -0.00599 0.00223 2.84980 R5 1.83387 -0.00065 -0.00667 0.00125 -0.00542 1.82845 R6 1.83693 -0.00205 -0.01076 -0.00201 -0.01277 1.82416 A1 1.66553 0.00154 0.01633 0.00591 0.02225 1.68778 A2 1.88495 0.00039 -0.01361 0.00756 -0.00624 1.87872 A3 1.90685 -0.00043 -0.00721 -0.00469 -0.01199 1.89486 A4 1.91267 -0.00005 0.00790 -0.00115 0.00677 1.91945 A5 1.87510 -0.00063 0.00436 -0.01325 -0.00883 1.86627 A6 2.15562 -0.00034 -0.00247 0.00566 0.00301 2.15863 A7 1.84312 -0.00046 -0.00725 -0.00273 -0.00998 1.83315 A8 1.83759 -0.00062 0.01922 0.00278 0.02200 1.85959 D1 -1.22774 -0.00051 -0.11238 -0.18788 -0.30025 -1.52799 D2 3.08948 -0.00115 -0.12419 -0.19076 -0.31478 2.77470 D3 0.70277 -0.00066 -0.10260 -0.20092 -0.30370 0.39907 D4 3.05878 -0.00089 -0.06481 -0.13318 -0.19809 2.86069 D5 -1.28182 0.00016 -0.07099 -0.12275 -0.19365 -1.47547 D6 1.10138 -0.00087 -0.06415 -0.12732 -0.19147 0.90991 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.299395 0.001800 NO RMS Displacement 0.107930 0.001200 NO Predicted change in Energy=-5.421843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.069331 -0.053310 -0.062231 2 8 0 0.043560 0.188228 1.583675 3 1 0 0.907489 -0.170295 1.831246 4 8 0 0.685456 1.394965 -0.527315 5 1 0 0.928304 1.292528 -1.455939 6 8 0 -1.522021 -0.014131 -0.428471 7 8 0 0.860307 -1.176456 -0.447631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.667360 0.000000 3 H 2.133803 0.967576 0.000000 4 O 1.698090 2.514860 2.839392 0.000000 5 H 2.179215 3.352835 3.598037 0.965303 0.000000 6 O 1.498657 2.557483 3.321629 2.620740 2.960936 7 O 1.508051 2.579853 2.491559 2.578590 2.667806 6 7 6 O 0.000000 7 O 2.650821 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.003353 0.138525 0.109274 2 8 0 1.334621 -0.438137 -0.701513 3 1 0 1.594981 -1.236179 -0.220323 4 8 0 -1.157631 -0.772371 -0.740089 5 1 0 -1.969128 -0.743239 -0.218136 6 8 0 -0.147998 1.591395 -0.228690 7 8 0 0.024062 -0.393194 1.520211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345824 4.4611240 4.3927581 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.6450461976 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.39D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940725 -0.111784 -0.040324 0.317672 Ang= -39.65 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.584482417 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0060 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 15 0.000090083 0.002285488 -0.002116403 2 8 -0.000460578 0.001042799 0.000887905 3 1 0.001757084 -0.000959603 -0.000191160 4 8 -0.003020381 0.000528842 0.005851040 5 1 0.000621652 -0.003207643 -0.003355763 6 8 0.000767048 0.000368462 -0.001156939 7 8 0.000245092 -0.000058345 0.000081321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851040 RMS 0.001994632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004952744 RMS 0.001923963 Search for a local minimum. Step number 6 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.58D-04 DEPred=-5.42D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.0662D+00 1.8890D+00 Trust test= 1.21D+00 RLast= 6.30D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26854 R2 -0.00289 0.31385 R3 0.00203 0.03236 0.31537 R4 0.00212 0.03366 0.04760 0.31884 R5 -0.00148 -0.03087 -0.01690 -0.01751 0.41760 R6 -0.00050 -0.04368 -0.01761 -0.01624 0.03189 A1 -0.00831 0.02570 0.00897 0.00891 -0.01355 A2 -0.00040 -0.02704 -0.01798 -0.01814 0.01659 A3 -0.00368 -0.00103 -0.00544 -0.00515 -0.00006 A4 -0.00332 0.00810 0.00011 -0.00016 -0.00412 A5 -0.00588 0.00676 0.00044 0.00269 -0.00058 A6 0.01397 -0.00425 0.01292 0.01122 -0.00359 A7 -0.00040 -0.00278 -0.00203 -0.00299 0.00179 A8 -0.00065 0.03861 0.02595 0.02439 -0.02276 D1 -0.00165 -0.00176 -0.00163 -0.00093 0.00306 D2 -0.01083 -0.02538 -0.03120 -0.03027 0.02606 D3 0.01221 0.02508 0.03692 0.03856 -0.03060 D4 -0.00141 0.01243 0.00686 0.00780 -0.01073 D5 0.01032 -0.01207 0.00678 0.00516 0.00312 D6 -0.01066 0.00318 -0.01158 -0.00939 0.00284 R6 A1 A2 A3 A4 R6 0.45558 A1 -0.01309 0.23486 A2 0.02606 -0.01606 0.26036 A3 -0.00119 -0.00027 -0.00309 0.24716 A4 -0.00488 -0.00258 -0.00232 0.00217 0.24907 A5 0.00453 -0.00735 -0.00077 -0.00276 -0.00336 A6 -0.01396 0.03040 0.00548 0.00582 0.00608 A7 -0.00049 0.00252 0.00057 -0.00005 0.00113 A8 -0.03661 0.02666 -0.02176 0.00532 0.00918 D1 0.00464 -0.00031 0.00110 -0.00198 -0.00015 D2 0.04528 -0.02720 0.01801 0.00047 -0.00678 D3 -0.05124 0.03617 -0.01950 -0.00643 0.00821 D4 -0.01645 0.01022 -0.01076 -0.00262 0.00471 D5 -0.00351 0.00686 0.01214 0.00055 -0.00418 D6 0.01165 -0.00834 -0.00524 -0.00219 0.00216 A5 A6 A7 A8 D1 A5 0.24102 A6 0.01803 0.20345 A7 -0.00169 -0.00236 0.16164 A8 0.01007 -0.01813 0.00226 0.19431 D1 -0.00328 0.00355 -0.00035 0.00215 0.00739 D2 -0.01280 0.01870 0.00366 -0.00864 0.00024 D3 0.01343 -0.01975 -0.00933 0.00617 -0.00403 D4 0.00314 -0.00109 -0.00215 0.01157 -0.00175 D5 -0.00447 -0.01001 -0.00059 -0.01548 -0.00176 D6 -0.00064 0.01213 -0.00012 0.01075 -0.00019 D2 D3 D4 D5 D6 D2 0.02880 D3 -0.02581 0.03811 D4 -0.00699 0.00450 0.01072 D5 -0.00497 0.00404 -0.00213 0.01321 D6 0.00671 -0.00994 -0.00095 -0.00598 0.01462 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00937 0.15536 0.15614 0.15934 Eigenvalues --- 0.16816 0.18583 0.21259 0.24702 0.26757 Eigenvalues --- 0.26958 0.28634 0.37224 0.40274 0.55309 RFO step: Lambda=-3.52832563D-04 EMin= 1.82145321D-03 Quartic linear search produced a step of 0.10419. Iteration 1 RMS(Cart)= 0.04134138 RMS(Int)= 0.00256252 Iteration 2 RMS(Cart)= 0.00216653 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00001298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15085 0.00079 -0.00036 0.00215 0.00178 3.15264 R2 3.20892 -0.00404 0.00006 -0.01015 -0.01009 3.19883 R3 2.83205 -0.00045 -0.00006 0.00223 0.00217 2.83422 R4 2.84980 0.00018 0.00023 0.00589 0.00613 2.85593 R5 1.82845 0.00187 -0.00056 0.00177 0.00120 1.82966 R6 1.82416 0.00372 -0.00133 0.00479 0.00346 1.82762 A1 1.68778 -0.00070 0.00232 0.00534 0.00765 1.69543 A2 1.87872 0.00257 -0.00065 0.00771 0.00704 1.88576 A3 1.89486 -0.00090 -0.00125 -0.00837 -0.00962 1.88524 A4 1.91945 -0.00115 0.00071 -0.00249 -0.00181 1.91764 A5 1.86627 0.00008 -0.00092 0.00026 -0.00065 1.86563 A6 2.15863 -0.00007 0.00031 -0.00100 -0.00069 2.15794 A7 1.83315 -0.00131 -0.00104 -0.01226 -0.01330 1.81985 A8 1.85959 -0.00495 0.00229 -0.02166 -0.01937 1.84022 D1 -1.52799 -0.00019 -0.03128 -0.06131 -0.09256 -1.62055 D2 2.77470 0.00066 -0.03280 -0.06279 -0.09561 2.67909 D3 0.39907 -0.00061 -0.03164 -0.06099 -0.09265 0.30642 D4 2.86069 -0.00162 -0.02064 -0.09276 -0.11341 2.74728 D5 -1.47547 0.00059 -0.02018 -0.08264 -0.10281 -1.57827 D6 0.90991 -0.00041 -0.01995 -0.08583 -0.10577 0.80413 Item Value Threshold Converged? Maximum Force 0.004953 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.085054 0.001800 NO RMS Displacement 0.041061 0.001200 NO Predicted change in Energy=-2.007891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.073917 -0.035002 -0.059843 2 8 0 0.058554 0.209553 1.585113 3 1 0 0.895442 -0.215304 1.822915 4 8 0 0.647792 1.416560 -0.547183 5 1 0 0.963108 1.257700 -1.447563 6 8 0 -1.530958 -0.024439 -0.415283 7 8 0 0.873742 -1.147539 -0.444823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.668304 0.000000 3 H 2.125310 0.968212 0.000000 4 O 1.692748 2.520070 2.888196 0.000000 5 H 2.161542 3.333760 3.587526 0.967133 0.000000 6 O 1.499806 2.565713 3.306566 2.615498 2.988286 7 O 1.511293 2.574271 2.451972 2.576070 2.607422 6 7 6 O 0.000000 7 O 2.654206 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.008657 0.130045 0.113649 2 8 0 1.342290 -0.346164 -0.741573 3 1 0 1.667450 -1.121655 -0.261658 4 8 0 -1.146418 -0.739679 -0.788834 5 1 0 -1.909254 -0.849128 -0.204498 6 8 0 -0.201833 1.601289 -0.104394 7 8 0 0.052419 -0.512932 1.479979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371382 4.4777503 4.3781461 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.6721665834 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.40D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999120 -0.038255 -0.004411 -0.016611 Ang= -4.81 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.584776740 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0060 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 15 -0.000593360 -0.000859547 -0.001925814 2 8 -0.000493259 0.000520525 0.001170160 3 1 0.001253248 -0.000484299 -0.000267381 4 8 -0.001863994 0.000910096 0.002729423 5 1 0.000839429 -0.002287505 -0.001607920 6 8 0.001935946 0.000311972 -0.000374790 7 8 -0.001078011 0.001888758 0.000276323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729423 RMS 0.001338560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255658 RMS 0.001362339 Search for a local minimum. Step number 7 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.94D-04 DEPred=-2.01D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.7932D+00 7.4596D-01 Trust test= 1.47D+00 RLast= 2.49D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26693 R2 0.00905 0.29897 R3 0.00140 0.00619 0.32806 R4 -0.00120 -0.00030 0.07086 0.35861 R5 -0.00661 -0.01893 -0.00797 -0.00732 0.41051 R6 -0.01107 -0.02437 0.00299 0.00895 0.01914 A1 -0.00535 0.02849 -0.00023 -0.00466 -0.01289 A2 -0.00828 -0.00776 -0.00468 -0.00327 0.00535 A3 0.00017 -0.00772 -0.01308 -0.01459 0.00446 A4 0.00016 0.00095 -0.00632 -0.00779 0.00035 A5 -0.00711 -0.00686 0.00948 0.01823 0.00356 A6 0.01388 -0.00024 0.01150 0.00840 -0.00507 A7 0.00298 -0.01338 -0.00676 -0.00752 0.00744 A8 0.01291 0.00684 0.00250 -0.00229 -0.00393 D1 -0.00112 0.00794 -0.00714 -0.01069 -0.00008 D2 -0.01186 -0.02113 -0.03019 -0.02971 0.02398 D3 0.01344 0.02012 0.03568 0.03781 -0.02815 D4 0.00092 0.00917 0.00190 0.00145 -0.00827 D5 0.00915 -0.00985 0.00902 0.00788 0.00168 D6 -0.00894 -0.01253 -0.00965 -0.00346 0.00937 R6 A1 A2 A3 A4 R6 0.43357 A1 -0.01350 0.23773 A2 0.00574 -0.01472 0.24262 A3 0.00655 -0.00001 0.00413 0.24444 A4 0.00300 -0.00272 0.00479 -0.00062 0.24628 A5 0.01470 -0.01272 0.00530 -0.00656 -0.00645 A6 -0.01724 0.03168 0.00325 0.00703 0.00712 A7 0.01011 0.00116 0.00942 -0.00384 -0.00250 A8 -0.00277 0.02482 0.00801 -0.00668 -0.00269 D1 -0.00281 0.00330 -0.00355 0.00080 0.00215 D2 0.04124 -0.02645 0.01478 0.00193 -0.00542 D3 -0.04650 0.03530 -0.01570 -0.00813 0.00661 D4 -0.01241 0.01064 -0.00681 -0.00403 0.00322 D5 -0.00601 0.00684 0.00985 0.00143 -0.00329 D6 0.02531 -0.01250 0.00474 -0.00718 -0.00229 A5 A6 A7 A8 D1 A5 0.24709 A6 0.01695 0.20359 A7 -0.00357 -0.00151 0.15738 A8 -0.00079 -0.01425 -0.01269 0.14439 D1 -0.00708 0.00419 0.00121 0.01040 0.00974 D2 -0.01254 0.01849 0.00516 -0.00314 -0.00005 D3 0.01309 -0.01949 -0.01109 -0.00029 -0.00367 D4 0.00059 -0.00032 -0.00429 0.00505 0.00008 D5 -0.00338 -0.01036 0.00060 -0.01166 -0.00256 D6 0.00159 0.01210 -0.00431 -0.00646 -0.00130 D2 D3 D4 D5 D6 D2 0.02830 D3 -0.02521 0.03741 D4 -0.00615 0.00352 0.01001 D5 -0.00542 0.00457 -0.00166 0.01293 D6 0.00794 -0.01141 -0.00400 -0.00448 0.01292 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00815 0.12362 0.15524 0.15899 Eigenvalues --- 0.16147 0.18111 0.20831 0.24717 0.26599 Eigenvalues --- 0.27022 0.31028 0.39344 0.43376 0.46994 RFO step: Lambda=-4.72791765D-04 EMin= 1.08570325D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08767361 RMS(Int)= 0.06976332 Iteration 2 RMS(Cart)= 0.05626671 RMS(Int)= 0.00544682 Iteration 3 RMS(Cart)= 0.00449057 RMS(Int)= 0.00016677 Iteration 4 RMS(Cart)= 0.00001970 RMS(Int)= 0.00016632 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15264 0.00096 0.00357 0.00652 0.01008 3.16272 R2 3.19883 -0.00195 -0.02019 -0.00030 -0.02049 3.17834 R3 2.83422 -0.00179 0.00434 -0.00999 -0.00565 2.82857 R4 2.85593 -0.00213 0.01225 -0.01411 -0.00186 2.85407 R5 1.82966 0.00122 0.00240 0.00068 0.00309 1.83274 R6 1.82762 0.00215 0.00691 0.00131 0.00822 1.83584 A1 1.69543 0.00011 0.01530 0.01478 0.02998 1.72542 A2 1.88576 0.00162 0.01409 0.00677 0.02075 1.90651 A3 1.88524 -0.00031 -0.01924 -0.00444 -0.02357 1.86168 A4 1.91764 -0.00067 -0.00362 -0.00010 -0.00413 1.91350 A5 1.86563 -0.00083 -0.00130 -0.01239 -0.01360 1.85203 A6 2.15794 0.00008 -0.00137 -0.00076 -0.00216 2.15578 A7 1.81985 -0.00100 -0.02660 -0.01508 -0.04169 1.77816 A8 1.84022 -0.00326 -0.03874 -0.01664 -0.05538 1.78484 D1 -1.62055 0.00038 -0.18512 -0.01767 -0.20236 -1.82291 D2 2.67909 0.00061 -0.19122 -0.02552 -0.21710 2.46199 D3 0.30642 -0.00056 -0.18530 -0.02639 -0.21176 0.09466 D4 2.74728 -0.00123 -0.22681 -0.15825 -0.38514 2.36214 D5 -1.57827 0.00042 -0.20561 -0.14430 -0.34994 -1.92821 D6 0.80413 -0.00072 -0.21155 -0.15588 -0.36732 0.43681 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.246451 0.001800 NO RMS Displacement 0.121701 0.001200 NO Predicted change in Energy=-4.334617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.098358 0.006180 -0.057657 2 8 0 0.106217 0.260687 1.583820 3 1 0 0.871527 -0.302072 1.779279 4 8 0 0.532672 1.458125 -0.625518 5 1 0 1.093524 1.165114 -1.362654 6 8 0 -1.561156 -0.061928 -0.367564 7 8 0 0.889337 -1.064578 -0.456372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.673640 0.000000 3 H 2.100007 0.969845 0.000000 4 O 1.681907 2.548901 2.999361 0.000000 5 H 2.113464 3.236428 3.474718 0.971483 0.000000 6 O 1.496816 2.586912 3.253391 2.600235 3.089201 7 O 1.510310 2.555775 2.362175 2.553400 2.415484 6 7 6 O 0.000000 7 O 2.649172 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.009759 0.122846 0.111743 2 8 0 1.347696 -0.312439 -0.765134 3 1 0 1.715634 -1.026776 -0.222047 4 8 0 -1.183961 -0.594254 -0.855641 5 1 0 -1.759007 -1.021679 -0.199586 6 8 0 -0.165844 1.610986 0.072570 7 8 0 0.025828 -0.678573 1.391391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5704236 4.5439485 4.3320260 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2160378450 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.40D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 -0.053796 0.002360 0.009384 Ang= -6.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.585396995 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0059 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 15 -0.001887174 -0.000841599 -0.000211846 2 8 -0.000695335 -0.001353969 0.000867963 3 1 0.000453877 0.000753502 0.000667743 4 8 0.001108941 0.000855996 -0.003444304 5 1 0.000122468 0.000680433 0.001872149 6 8 -0.001196459 0.000969369 0.001068419 7 8 0.002093682 -0.001063732 -0.000820123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444304 RMS 0.001311366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335829 RMS 0.001265053 Search for a local minimum. Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.20D-04 DEPred=-4.33D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.7932D+00 2.2171D+00 Trust test= 1.43D+00 RLast= 7.39D-01 DXMaxT set to 1.79D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26623 R2 0.01486 0.33085 R3 0.00568 0.02517 0.33897 R4 0.00498 0.03303 0.09065 0.39345 R5 -0.00897 -0.02613 -0.01176 -0.01477 0.41151 R6 -0.01662 -0.05103 -0.01255 -0.01888 0.02475 A1 -0.00445 0.04313 0.00932 0.01076 -0.01725 A2 -0.01343 -0.03235 -0.01900 -0.02893 0.01051 A3 0.00044 -0.00388 -0.01059 -0.01054 0.00333 A4 0.00126 0.00513 -0.00399 -0.00344 -0.00039 A5 -0.00597 -0.01447 0.00376 0.01012 0.00678 A6 0.01565 0.01053 0.01800 0.01966 -0.00761 A7 0.00626 0.00590 0.00483 0.01265 0.00295 A8 0.01982 0.03238 0.01664 0.02427 -0.00836 D1 -0.00024 0.00990 -0.00622 -0.00867 -0.00021 D2 -0.01306 -0.01872 -0.02798 -0.02708 0.02246 D3 0.01416 0.02399 0.03798 0.04186 -0.02902 D4 0.00337 0.01494 0.00467 0.00739 -0.00875 D5 0.00788 -0.02588 -0.00129 -0.00898 0.00627 D6 -0.00900 -0.01080 -0.00845 -0.00164 0.00876 R6 A1 A2 A3 A4 R6 0.45559 A1 -0.02644 0.24266 A2 0.02603 -0.02669 0.26132 A3 0.00316 0.00132 0.00100 0.24480 A4 -0.00036 -0.00046 0.00169 -0.00003 0.24677 A5 0.02205 -0.01367 0.01213 -0.00686 -0.00794 A6 -0.02631 0.03644 -0.00512 0.00828 0.00857 A7 -0.00611 0.00979 -0.00554 -0.00157 0.00007 A8 -0.02323 0.03884 -0.01082 -0.00304 0.00022 D1 -0.00424 0.00473 -0.00486 0.00117 0.00230 D2 0.03857 -0.02700 0.01229 0.00181 -0.00478 D3 -0.04974 0.03710 -0.01868 -0.00766 0.00711 D4 -0.01668 0.01470 -0.01072 -0.00299 0.00371 D5 0.00803 0.00113 0.02283 -0.00010 -0.00571 D6 0.02372 -0.01208 0.00327 -0.00706 -0.00199 A5 A6 A7 A8 D1 A5 0.24528 A6 0.01465 0.20720 A7 -0.00784 0.00498 0.16902 A8 -0.01014 -0.00538 0.00306 0.16194 D1 -0.00830 0.00491 0.00247 0.01129 0.00970 D2 -0.01076 0.01913 0.00640 0.00091 0.00060 D3 0.01215 -0.01818 -0.00874 0.00280 -0.00344 D4 -0.00280 0.00178 -0.00062 0.00787 0.00001 D5 -0.00191 -0.01560 -0.00888 -0.02661 -0.00404 D6 0.00171 0.01264 -0.00331 -0.00460 -0.00109 D2 D3 D4 D5 D6 D2 0.02695 D3 -0.02491 0.03788 D4 -0.00440 0.00420 0.00994 D5 -0.00510 0.00261 -0.00587 0.01946 D6 0.00773 -0.01120 -0.00339 -0.00500 0.01293 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00690 0.14453 0.15324 0.15908 Eigenvalues --- 0.16426 0.18609 0.21514 0.24813 0.26513 Eigenvalues --- 0.27219 0.32612 0.39965 0.44114 0.57312 RFO step: Lambda=-6.23592557D-04 EMin= 4.45182648D-04 Quartic linear search produced a step of 0.69819. Iteration 1 RMS(Cart)= 0.08171349 RMS(Int)= 0.10895307 Iteration 2 RMS(Cart)= 0.06505857 RMS(Int)= 0.03180135 Iteration 3 RMS(Cart)= 0.02644037 RMS(Int)= 0.00124126 Iteration 4 RMS(Cart)= 0.00099600 RMS(Int)= 0.00023055 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00023055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16272 0.00139 0.00704 0.00869 0.01573 3.17845 R2 3.17834 0.00231 -0.01430 0.00042 -0.01389 3.16446 R3 2.82857 0.00091 -0.00394 0.00218 -0.00176 2.82681 R4 2.85407 0.00234 -0.00130 0.01259 0.01129 2.86537 R5 1.83274 0.00006 0.00216 0.00197 0.00412 1.83686 R6 1.83584 -0.00154 0.00574 -0.00168 0.00406 1.83990 A1 1.72542 0.00171 0.02094 0.01477 0.03562 1.76104 A2 1.90651 -0.00179 0.01449 -0.00324 0.01109 1.91759 A3 1.86168 0.00012 -0.01645 -0.00778 -0.02397 1.83770 A4 1.91350 -0.00005 -0.00289 -0.00270 -0.00612 1.90739 A5 1.85203 -0.00134 -0.00950 -0.01204 -0.02136 1.83067 A6 2.15578 0.00148 -0.00151 0.01195 0.01035 2.16614 A7 1.77816 0.00152 -0.02910 -0.00025 -0.02935 1.74881 A8 1.78484 0.00060 -0.03867 -0.01490 -0.05357 1.73127 D1 -1.82291 0.00074 -0.14128 -0.03195 -0.17266 -1.99557 D2 2.46199 0.00061 -0.15157 -0.03460 -0.18659 2.27540 D3 0.09466 -0.00004 -0.14785 -0.04154 -0.18955 -0.09489 D4 2.36214 -0.00018 -0.26890 -0.21741 -0.48650 1.87564 D5 -1.92821 -0.00140 -0.24433 -0.21510 -0.45950 -2.38771 D6 0.43681 -0.00057 -0.25646 -0.21115 -0.46735 -0.03053 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.359997 0.001800 NO RMS Displacement 0.142830 0.001200 NO Predicted change in Energy=-5.004463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.129547 0.027944 -0.072636 2 8 0 0.172252 0.320123 1.556031 3 1 0 0.853670 -0.351396 1.727984 4 8 0 0.417935 1.454810 -0.757079 5 1 0 1.234552 1.124950 -1.172151 6 8 0 -1.602397 -0.096941 -0.302378 7 8 0 0.887300 -1.017961 -0.486438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681965 0.000000 3 H 2.086347 0.972027 0.000000 4 O 1.674559 2.588118 3.102867 0.000000 5 H 2.067154 3.036315 3.276500 0.973631 0.000000 6 O 1.495883 2.603269 3.196777 2.587746 3.209020 7 O 1.516287 2.544296 2.312813 2.531432 2.276589 6 7 6 O 0.000000 7 O 2.660967 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.012547 0.122968 0.110267 2 8 0 1.340856 -0.283170 -0.802071 3 1 0 1.768209 -0.918060 -0.202805 4 8 0 -1.237899 -0.498480 -0.847053 5 1 0 -1.488416 -1.264730 -0.301104 6 8 0 -0.148849 1.610849 0.183059 7 8 0 0.034442 -0.786916 1.322303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080329 4.5773355 4.2609220 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2070058711 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.37D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 -0.034944 -0.007582 0.000877 Ang= -4.10 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.585735795 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0059 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 15 -0.000752431 -0.003726159 -0.002347593 2 8 0.000280992 -0.002960082 -0.000426077 3 1 -0.000387869 0.001866670 0.001416916 4 8 0.003131151 -0.000842133 -0.002155311 5 1 -0.001160681 0.003982273 0.000080866 6 8 -0.000781207 0.001521573 0.001782599 7 8 -0.000329955 0.000157859 0.001648599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982273 RMS 0.001901784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006251801 RMS 0.002280544 Search for a local minimum. Step number 9 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.39D-04 DEPred=-5.00D-04 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 3.0158D+00 2.6388D+00 Trust test= 6.77D-01 RLast= 8.80D-01 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26307 R2 0.00815 0.32382 R3 0.00367 0.02060 0.33771 R4 0.00066 0.01879 0.08812 0.39111 R5 -0.00844 -0.02834 -0.01128 -0.01170 0.41297 R6 -0.01235 -0.04574 -0.00968 -0.01040 0.02578 A1 -0.00652 0.03718 0.00808 0.00904 -0.01618 A2 -0.00725 -0.02414 -0.01487 -0.01702 0.01175 A3 0.00027 -0.00718 -0.01057 -0.00871 0.00472 A4 0.00264 0.00631 -0.00304 -0.00032 0.00019 A5 -0.00375 -0.00317 0.00489 0.00852 0.00336 A6 0.00909 0.00036 0.01367 0.00804 -0.00826 A7 0.00148 0.00232 0.00151 0.00148 0.00070 A8 0.01551 0.03793 0.01328 0.00804 -0.01444 D1 -0.00102 0.00521 -0.00658 -0.00758 0.00133 D2 -0.01271 -0.01814 -0.02775 -0.02649 0.02248 D3 0.01117 0.02193 0.03590 0.03478 -0.03050 D4 0.00444 0.01860 0.00529 0.00785 -0.00958 D5 0.00898 -0.02615 -0.00048 -0.00563 0.00730 D6 -0.00766 -0.00467 -0.00774 -0.00213 0.00701 R6 A1 A2 A3 A4 R6 0.45180 A1 -0.02283 0.24166 A2 0.02025 -0.02158 0.25258 A3 0.00492 0.00185 0.00334 0.24599 A4 -0.00131 0.00083 0.00019 0.00076 0.24659 A5 0.01562 -0.01365 0.00330 -0.00942 -0.01051 A6 -0.01942 0.03133 0.00515 0.00639 0.01052 A7 -0.00308 0.00522 -0.00066 -0.00451 0.00056 A8 -0.02508 0.03281 -0.01241 -0.00926 -0.00147 D1 -0.00161 0.00489 -0.00126 0.00237 0.00339 D2 0.03819 -0.02673 0.01172 0.00190 -0.00490 D3 -0.04794 0.03421 -0.01576 -0.00957 0.00738 D4 -0.01885 0.01509 -0.01377 -0.00351 0.00290 D5 0.00791 0.00243 0.02246 0.00103 -0.00555 D6 0.02020 -0.01193 -0.00159 -0.00833 -0.00338 A5 A6 A7 A8 D1 A5 0.24972 A6 0.02270 0.19555 A7 0.00152 -0.00152 0.16777 A8 0.00631 -0.00666 0.00994 0.18602 D1 -0.01055 0.00171 -0.00149 0.00401 0.01080 D2 -0.01115 0.01977 0.00678 0.00105 0.00075 D3 0.01815 -0.02214 -0.00936 0.00744 -0.00598 D4 -0.00226 0.00472 0.00228 0.01219 -0.00033 D5 -0.00508 -0.01468 -0.00960 -0.03045 -0.00266 D6 0.00378 0.01713 0.00171 0.00393 -0.00216 D2 D3 D4 D5 D6 D2 0.02691 D3 -0.02467 0.03760 D4 -0.00455 0.00604 0.00986 D5 -0.00516 0.00210 -0.00675 0.02002 D6 0.00751 -0.00799 -0.00319 -0.00666 0.01388 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00577 0.14947 0.15734 0.16150 Eigenvalues --- 0.17766 0.18830 0.22478 0.24645 0.26369 Eigenvalues --- 0.27233 0.32191 0.39905 0.44510 0.54463 RFO step: Lambda=-3.47386503D-04 EMin= 1.09200131D-03 Quartic linear search produced a step of -0.21754. Iteration 1 RMS(Cart)= 0.01974851 RMS(Int)= 0.00047087 Iteration 2 RMS(Cart)= 0.00041142 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17845 0.00076 -0.00342 0.00451 0.00109 3.17954 R2 3.16446 0.00416 0.00302 0.00501 0.00803 3.17249 R3 2.82681 0.00037 0.00038 -0.00083 -0.00045 2.82636 R4 2.86537 -0.00078 -0.00246 -0.00147 -0.00393 2.86144 R5 1.83686 -0.00132 -0.00090 -0.00001 -0.00090 1.83596 R6 1.83990 -0.00236 -0.00088 -0.00102 -0.00191 1.83799 A1 1.76104 0.00060 -0.00775 0.00122 -0.00655 1.75449 A2 1.91759 -0.00273 -0.00241 -0.00696 -0.00939 1.90820 A3 1.83770 -0.00122 0.00522 -0.00749 -0.00231 1.83540 A4 1.90739 -0.00055 0.00133 -0.00518 -0.00385 1.90353 A5 1.83067 0.00202 0.00465 0.00552 0.01012 1.84078 A6 2.16614 0.00184 -0.00225 0.01151 0.00924 2.17538 A7 1.74881 0.00348 0.00639 0.01334 0.01973 1.76853 A8 1.73127 0.00625 0.01165 0.01503 0.02668 1.75795 D1 -1.99557 -0.00077 0.03756 0.00229 0.03981 -1.95576 D2 2.27540 0.00061 0.04059 0.01022 0.05082 2.32622 D3 -0.09489 0.00126 0.04123 0.00645 0.04772 -0.04717 D4 1.87564 0.00066 0.10583 -0.08903 0.01680 1.89245 D5 -2.38771 -0.00234 0.09996 -0.09826 0.00171 -2.38601 D6 -0.03053 0.00116 0.10167 -0.08304 0.01862 -0.01191 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.039932 0.001800 NO RMS Displacement 0.019822 0.001200 NO Predicted change in Energy=-2.224726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.131894 0.016787 -0.078258 2 8 0 0.161593 0.306111 1.553030 3 1 0 0.869042 -0.334113 1.736162 4 8 0 0.423331 1.452133 -0.749006 5 1 0 1.238771 1.146081 -1.181883 6 8 0 -1.606436 -0.090031 -0.304698 7 8 0 0.879355 -1.035440 -0.482015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.682541 0.000000 3 H 2.101695 0.971549 0.000000 4 O 1.678808 2.584810 3.092797 0.000000 5 H 2.090937 3.057060 3.292820 0.972622 0.000000 6 O 1.495647 2.594997 3.217557 2.587592 3.223760 7 O 1.514208 2.540935 2.326429 2.543081 2.319058 6 7 6 O 0.000000 7 O 2.665407 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.011973 0.121668 0.117665 2 8 0 1.318353 -0.269205 -0.835433 3 1 0 1.757179 -0.938960 -0.285189 4 8 0 -1.256286 -0.497984 -0.823670 5 1 0 -1.519086 -1.268668 -0.291715 6 8 0 -0.148841 1.609252 0.190605 7 8 0 0.079462 -0.794238 1.319988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005738 4.5649909 4.2633721 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0264802176 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.38D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.003015 -0.013154 -0.001764 Ang= -1.56 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.586036832 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0059 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 15 0.000470657 -0.001172074 0.000778647 2 8 -0.000061361 -0.002017977 0.000296918 3 1 -0.000743712 0.001493165 0.000192876 4 8 0.001940176 -0.001431019 -0.002327343 5 1 -0.001222944 0.002324000 0.000711119 6 8 -0.000411549 0.001006526 0.000649392 7 8 0.000028733 -0.000202621 -0.000301610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327343 RMS 0.001186300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003150074 RMS 0.001230922 Search for a local minimum. Step number 10 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.01D-04 DEPred=-2.22D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 4.4379D+00 2.7824D-01 Trust test= 1.35D+00 RLast= 9.27D-02 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26271 R2 0.00568 0.30783 R3 0.00327 0.01828 0.33746 R4 0.00000 0.01621 0.08826 0.39385 R5 -0.00568 -0.01348 -0.01003 -0.01486 0.40896 R6 -0.00863 -0.02515 -0.00776 -0.01362 0.01817 A1 -0.00985 0.02015 0.00698 0.01473 -0.01524 A2 -0.00385 -0.00448 -0.01272 -0.01822 0.00117 A3 -0.00063 -0.01028 -0.01020 -0.00419 -0.00126 A4 0.00496 0.01851 -0.00214 -0.00369 -0.00173 A5 -0.00490 -0.01143 0.00343 0.00564 0.01379 A6 0.00787 -0.00741 0.01257 0.00699 -0.00138 A7 -0.00011 -0.00868 -0.00031 -0.00161 0.01327 A8 0.01045 0.00719 0.00944 0.00692 0.00736 D1 -0.00226 -0.00113 -0.00697 -0.00535 0.00148 D2 -0.01362 -0.02305 -0.02817 -0.02548 0.02386 D3 0.01212 0.02634 0.03602 0.03228 -0.02894 D4 0.00318 0.01169 0.00466 0.00908 -0.00728 D5 0.00951 -0.02166 0.00049 -0.00294 -0.00034 D6 -0.00497 0.00826 -0.00723 -0.00845 0.00981 R6 A1 A2 A3 A4 R6 0.43883 A1 -0.01841 0.24613 A2 0.00399 -0.01233 0.23445 A3 -0.00150 0.01200 0.00019 0.25339 A4 -0.00595 -0.00048 -0.00742 -0.00538 0.24633 A5 0.02949 -0.02662 0.01561 -0.01350 -0.00156 A6 -0.00982 0.02358 0.01443 0.00520 0.01612 A7 0.01384 -0.01004 0.01470 -0.00875 0.01120 A8 0.00654 0.01037 0.02007 -0.00910 0.01548 D1 -0.00019 0.00685 0.00202 0.00632 0.00271 D2 0.04077 -0.02713 0.01526 0.00382 -0.00421 D3 -0.04697 0.03032 -0.01674 -0.01382 0.00945 D4 -0.01481 0.01400 -0.00851 -0.00112 0.00421 D5 -0.00195 0.01247 0.01421 0.00503 -0.01231 D6 0.02098 -0.02066 -0.00585 -0.01921 0.00099 A5 A6 A7 A8 D1 A5 0.24622 A6 0.01858 0.19179 A7 -0.00351 -0.00695 0.16075 A8 -0.01148 -0.02135 -0.01284 0.13160 D1 -0.01542 -0.00117 -0.00721 -0.00420 0.01165 D2 -0.01457 0.01750 0.00265 -0.00619 0.00066 D3 0.02201 -0.02020 -0.00498 0.01201 -0.00754 D4 -0.00699 0.00151 -0.00346 0.00176 -0.00065 D5 -0.00373 -0.01237 -0.00733 -0.01942 0.00114 D6 0.01461 0.02289 0.01414 0.01856 -0.00570 D2 D3 D4 D5 D6 D2 0.02644 D3 -0.02515 0.03965 D4 -0.00533 0.00557 0.00862 D5 -0.00266 -0.00113 -0.00335 0.01998 D6 0.00667 -0.00300 -0.00385 -0.01553 0.02582 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00481 0.10345 0.15360 0.15862 Eigenvalues --- 0.17401 0.19705 0.21968 0.26087 0.26762 Eigenvalues --- 0.27681 0.31051 0.39915 0.43783 0.50832 RFO step: Lambda=-2.80244162D-04 EMin= 1.22107777D-03 Quartic linear search produced a step of 0.93268. Iteration 1 RMS(Cart)= 0.04697394 RMS(Int)= 0.00385447 Iteration 2 RMS(Cart)= 0.00323302 RMS(Int)= 0.00005364 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00005320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17954 0.00025 0.00101 0.00098 0.00200 3.18154 R2 3.17249 0.00164 0.00749 -0.00179 0.00570 3.17818 R3 2.82636 0.00023 -0.00042 -0.00029 -0.00070 2.82566 R4 2.86144 0.00024 -0.00367 0.00234 -0.00132 2.86011 R5 1.83596 -0.00149 -0.00084 -0.00318 -0.00402 1.83194 R6 1.83799 -0.00208 -0.00178 -0.00265 -0.00443 1.83356 A1 1.75449 0.00175 -0.00611 0.00572 -0.00048 1.75401 A2 1.90820 -0.00161 -0.00876 -0.00267 -0.01154 1.89666 A3 1.83540 0.00057 -0.00215 0.01350 0.01133 1.84673 A4 1.90353 -0.00105 -0.00359 -0.01349 -0.01720 1.88633 A5 1.84078 0.00001 0.00944 -0.00238 0.00702 1.84780 A6 2.17538 0.00071 0.00862 0.00108 0.00969 2.18507 A7 1.76853 0.00115 0.01840 0.00469 0.02309 1.79163 A8 1.75795 0.00315 0.02489 0.00680 0.03169 1.78964 D1 -1.95576 -0.00029 0.03713 0.10356 0.14075 -1.81501 D2 2.32622 0.00065 0.04740 0.11696 0.16428 2.49049 D3 -0.04717 0.00050 0.04450 0.10696 0.15150 0.10433 D4 1.89245 0.00063 0.01567 0.00365 0.01926 1.91170 D5 -2.38601 -0.00074 0.00159 -0.00159 0.00007 -2.38593 D6 -0.01191 -0.00061 0.01736 -0.01225 0.00511 -0.00680 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.121723 0.001800 NO RMS Displacement 0.047148 0.001200 NO Predicted change in Energy=-1.110020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.138388 -0.004376 -0.081747 2 8 0 0.130312 0.267481 1.557885 3 1 0 0.917387 -0.269700 1.736002 4 8 0 0.430591 1.439840 -0.729072 5 1 0 1.246238 1.163467 -1.176038 6 8 0 -1.612969 -0.070846 -0.320583 7 8 0 0.860594 -1.064337 -0.493114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.683597 0.000000 3 H 2.118789 0.969421 0.000000 4 O 1.681823 2.587424 3.039093 0.000000 5 H 2.116251 3.085841 3.262221 0.970279 0.000000 6 O 1.495275 2.584982 3.266770 2.573941 3.229612 7 O 1.513507 2.552185 2.367199 2.551760 2.361825 6 7 6 O 0.000000 7 O 2.671199 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.016790 0.114494 0.128890 2 8 0 1.346701 -0.155272 -0.821172 3 1 0 1.766433 -0.910022 -0.380770 4 8 0 -1.211908 -0.538600 -0.857866 5 1 0 -1.467136 -1.341416 -0.376424 6 8 0 -0.248970 1.588478 0.225397 7 8 0 0.108245 -0.827853 1.306622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869720 4.5520721 4.2670617 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8104866447 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999462 -0.015301 0.006568 -0.028270 Ang= -3.76 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.586178124 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0060 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 15 -0.000024203 0.001143135 0.000733038 2 8 -0.001016393 -0.000886382 -0.001054603 3 1 0.000186922 -0.000199467 -0.000023707 4 8 0.001476267 -0.000426214 -0.001327913 5 1 -0.000276096 0.000192951 0.000445586 6 8 -0.000252999 -0.000738271 0.001079919 7 8 -0.000093498 0.000914248 0.000147679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476267 RMS 0.000753688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181827 RMS 0.000970492 Search for a local minimum. Step number 11 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -1.41D-04 DEPred=-1.11D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.4379D+00 8.0754D-01 Trust test= 1.27D+00 RLast= 2.69D-01 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26999 R2 0.01106 0.30386 R3 0.00361 0.01766 0.33738 R4 0.00263 0.01951 0.08854 0.39458 R5 -0.01070 -0.01373 -0.00989 -0.01730 0.41096 R6 -0.01259 -0.02181 -0.00726 -0.01615 0.01822 A1 -0.01612 0.01011 0.00609 0.01343 -0.00863 A2 -0.00296 0.00219 -0.01202 -0.01893 -0.00204 A3 -0.00117 -0.01359 -0.01054 -0.00384 0.00030 A4 -0.00330 0.01617 -0.00212 -0.00736 0.00240 A5 0.00507 -0.00360 0.00395 0.00913 0.00675 A6 0.01039 -0.00844 0.01237 0.00839 -0.00185 A7 0.00656 -0.00979 -0.00066 0.00182 0.01131 A8 0.02293 0.00396 0.00866 0.01358 0.00414 D1 -0.00907 -0.00738 -0.00743 -0.00760 0.00670 D2 -0.00557 -0.01549 -0.02761 -0.02284 0.01760 D3 0.01265 0.02119 0.03544 0.03343 -0.02691 D4 0.00623 0.01418 0.00483 0.01015 -0.00949 D5 0.00839 -0.01554 0.00120 -0.00454 -0.00258 D6 -0.00698 0.00087 -0.00798 -0.00817 0.01378 R6 A1 A2 A3 A4 R6 0.43612 A1 -0.01083 0.24796 A2 -0.00121 -0.00902 0.23001 A3 0.00099 0.01061 0.00230 0.25251 A4 -0.00434 0.00908 -0.01125 -0.00352 0.25402 A5 0.02376 -0.03496 0.01648 -0.01414 -0.01302 A6 -0.00890 0.01943 0.01693 0.00394 0.01464 A7 0.01498 -0.01990 0.02008 -0.01146 0.00650 A8 0.00952 -0.00880 0.03100 -0.01452 0.00716 D1 0.00445 0.01190 0.00212 0.00639 0.01099 D2 0.03513 -0.03296 0.01501 0.00382 -0.01410 D3 -0.04292 0.02613 -0.01248 -0.01585 0.01143 D4 -0.01665 0.01153 -0.00832 -0.00125 0.00063 D5 -0.00680 0.01815 0.00882 0.00764 -0.01431 D6 0.02673 -0.02297 -0.00162 -0.02125 0.00608 A5 A6 A7 A8 D1 A5 0.25989 A6 0.02221 0.19160 A7 0.00598 -0.00684 0.16228 A8 0.00631 -0.02157 -0.01086 0.13353 D1 -0.02468 -0.00397 -0.01437 -0.01777 0.01782 D2 -0.00365 0.02087 0.01124 0.01014 -0.00661 D3 0.02303 -0.02205 -0.00871 0.00424 -0.00888 D4 -0.00282 0.00265 -0.00049 0.00736 -0.00347 D5 -0.00566 -0.01022 -0.00308 -0.01046 0.00326 D6 0.01222 0.02004 0.00782 0.00586 -0.00474 D2 D3 D4 D5 D6 D2 0.03501 D3 -0.02344 0.03582 D4 -0.00200 0.00595 0.00989 D5 -0.00531 0.00363 -0.00402 0.01408 D6 0.00565 -0.00728 -0.00452 -0.01005 0.02198 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00367 0.10779 0.15586 0.15951 Eigenvalues --- 0.17318 0.20064 0.22120 0.26096 0.27285 Eigenvalues --- 0.30264 0.30981 0.40002 0.43529 0.50462 RFO step: Lambda=-1.24389413D-04 EMin= 1.20113866D-03 Quartic linear search produced a step of -0.15801. Iteration 1 RMS(Cart)= 0.03509419 RMS(Int)= 0.00229113 Iteration 2 RMS(Cart)= 0.00196564 RMS(Int)= 0.00002642 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00002616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18154 -0.00135 -0.00032 -0.00144 -0.00175 3.17978 R2 3.17818 0.00054 -0.00090 0.00126 0.00036 3.17854 R3 2.82566 0.00011 0.00011 -0.00084 -0.00073 2.82494 R4 2.86011 -0.00074 0.00021 -0.00334 -0.00314 2.85698 R5 1.83194 0.00025 0.00064 0.00009 0.00072 1.83266 R6 1.83356 -0.00049 0.00070 -0.00109 -0.00039 1.83318 A1 1.75401 0.00218 0.00008 0.01260 0.01270 1.76671 A2 1.89666 -0.00167 0.00182 -0.00891 -0.00712 1.88954 A3 1.84673 -0.00046 -0.00179 -0.00929 -0.01109 1.83564 A4 1.88633 0.00170 0.00272 0.00189 0.00463 1.89095 A5 1.84780 -0.00152 -0.00111 -0.00297 -0.00404 1.84376 A6 2.18507 0.00026 -0.00153 0.00838 0.00680 2.19187 A7 1.79163 -0.00014 -0.00365 0.00442 0.00077 1.79239 A8 1.78964 0.00001 -0.00501 0.00955 0.00454 1.79418 D1 -1.81501 0.00107 -0.02224 -0.02828 -0.05051 -1.86553 D2 2.49049 -0.00122 -0.02596 -0.03292 -0.05882 2.43167 D3 0.10433 0.00009 -0.02394 -0.02963 -0.05363 0.05070 D4 1.91170 -0.00010 -0.00304 -0.11315 -0.11622 1.79548 D5 -2.38593 -0.00041 -0.00001 -0.11685 -0.11685 -2.50278 D6 -0.00680 0.00004 -0.00081 -0.10687 -0.10766 -0.11446 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.080802 0.001800 NO RMS Displacement 0.034938 0.001200 NO Predicted change in Energy=-6.910962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.142976 -0.000901 -0.088182 2 8 0 0.145440 0.282153 1.545242 3 1 0 0.906576 -0.289880 1.729551 4 8 0 0.412175 1.432135 -0.771830 5 1 0 1.274319 1.176723 -1.135859 6 8 0 -1.621243 -0.079624 -0.296101 7 8 0 0.859472 -1.059077 -0.489488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.682670 0.000000 3 H 2.118779 0.969804 0.000000 4 O 1.682011 2.600467 3.076797 0.000000 5 H 2.119705 3.043505 3.239866 0.970074 0.000000 6 O 1.494891 2.577324 3.246127 2.578085 3.266172 7 O 1.511848 2.539461 2.349046 2.546748 2.364042 6 7 6 O 0.000000 7 O 2.674073 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.002624 0.115561 0.128880 2 8 0 1.290363 -0.312820 -0.859073 3 1 0 1.654674 -1.090317 -0.408189 4 8 0 -1.309069 -0.369777 -0.812826 5 1 0 -1.583339 -1.198245 -0.389198 6 8 0 -0.032085 1.605876 0.241987 7 8 0 0.046794 -0.853887 1.287936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972031 4.5796563 4.2420927 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9170437343 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997928 -0.005088 -0.015782 0.062172 Ang= -7.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.586198522 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0059 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 15 0.000331706 0.000869721 0.001545047 2 8 -0.000082804 0.000497632 0.000400190 3 1 -0.000184017 0.000074435 -0.000535353 4 8 -0.000112914 -0.000235128 0.000040817 5 1 -0.000465067 -0.000165719 0.000217518 6 8 -0.000131523 0.000124913 -0.000653901 7 8 0.000644618 -0.001165854 -0.001014318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545047 RMS 0.000602341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520164 RMS 0.000614680 Search for a local minimum. Step number 12 out of a maximum of 30 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 9 10 11 12 DE= -2.04D-05 DEPred=-6.91D-05 R= 2.95D-01 Trust test= 2.95D-01 RLast= 2.19D-01 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26712 R2 0.01108 0.30880 R3 0.00462 0.01541 0.33727 R4 0.00615 0.00395 0.09033 0.41812 R5 -0.01245 -0.01016 -0.00965 -0.01994 0.41093 R6 -0.01673 -0.01633 -0.00605 -0.01665 0.01653 A1 -0.01049 0.01382 0.00309 -0.00163 -0.00446 A2 -0.00578 -0.00279 -0.00886 -0.00035 -0.00678 A3 0.00046 -0.01768 -0.00889 0.00897 -0.00234 A4 -0.00061 0.01677 -0.00439 -0.01807 0.00615 A5 0.00134 -0.00554 0.00483 0.01293 0.00554 A6 0.00876 -0.00224 0.01135 -0.00270 -0.00036 A7 0.00409 -0.00215 -0.00214 -0.01329 0.01356 A8 0.02351 0.00670 0.00616 -0.00120 0.00786 D1 -0.00980 0.00114 -0.00791 -0.01719 0.00755 D2 -0.00268 -0.02965 -0.02710 -0.00742 0.01656 D3 0.01187 0.02588 0.03518 0.02798 -0.02632 D4 0.00767 0.00947 0.00460 0.01348 -0.00931 D5 0.00950 -0.02321 0.00240 0.00834 -0.00465 D6 -0.01056 0.01213 -0.00815 -0.02005 0.01468 R6 A1 A2 A3 A4 R6 0.43022 A1 -0.00142 0.24084 A2 -0.01006 -0.00799 0.23267 A3 -0.00234 0.00416 0.00801 0.25483 A4 0.00324 0.00521 -0.00939 -0.00509 0.25021 A5 0.02039 -0.02862 0.01494 -0.00984 -0.01156 A6 -0.00796 0.02627 0.00922 -0.00084 0.01860 A7 0.01667 -0.01038 0.01016 -0.01691 0.01128 A8 0.01611 -0.00637 0.02838 -0.01655 0.00554 D1 0.00396 0.01671 -0.00662 -0.00175 0.01694 D2 0.03733 -0.04415 0.03105 0.01630 -0.02518 D3 -0.04322 0.02929 -0.01752 -0.02009 0.01489 D4 -0.01469 0.00733 -0.00267 0.00275 -0.00381 D5 -0.00846 0.01233 0.01716 0.01429 -0.01885 D6 0.02426 -0.01231 -0.01519 -0.03040 0.01577 A5 A6 A7 A8 D1 A5 0.25380 A6 0.01973 0.19650 A7 0.00172 -0.00046 0.17031 A8 0.00396 -0.01613 -0.00465 0.13370 D1 -0.02352 0.00133 -0.00638 -0.00876 0.01973 D2 -0.00304 0.01257 -0.00106 -0.00465 -0.01060 D3 0.02311 -0.01916 -0.00443 0.00902 -0.00738 D4 -0.00249 0.00054 -0.00384 0.00212 -0.00378 D5 -0.00462 -0.01619 -0.01124 -0.01735 -0.00211 D6 0.01005 0.02624 0.01687 0.01725 -0.00080 D2 D3 D4 D5 D6 D2 0.04199 D3 -0.02619 0.03690 D4 -0.00150 0.00557 0.00934 D5 0.00378 0.00042 -0.00168 0.02106 D6 -0.00053 -0.00468 -0.00513 -0.01762 0.02731 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00357 0.10876 0.15522 0.15956 Eigenvalues --- 0.17755 0.21995 0.23011 0.26091 0.27527 Eigenvalues --- 0.29023 0.34444 0.39991 0.43487 0.50540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.33463167D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68152 0.31848 Iteration 1 RMS(Cart)= 0.00997367 RMS(Int)= 0.00018038 Iteration 2 RMS(Cart)= 0.00015271 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17978 -0.00008 0.00056 -0.00152 -0.00096 3.17882 R2 3.17854 -0.00063 -0.00011 -0.00080 -0.00092 3.17762 R3 2.82494 0.00021 0.00023 0.00016 0.00039 2.82533 R4 2.85698 0.00152 0.00100 0.00180 0.00280 2.85978 R5 1.83266 -0.00029 -0.00023 0.00000 -0.00023 1.83243 R6 1.83318 -0.00047 0.00012 -0.00073 -0.00061 1.83256 A1 1.76671 -0.00041 -0.00405 0.00136 -0.00268 1.76402 A2 1.88954 0.00068 0.00227 0.00024 0.00252 1.89206 A3 1.83564 0.00099 0.00353 0.00143 0.00497 1.84061 A4 1.89095 -0.00070 -0.00147 0.00050 -0.00098 1.88998 A5 1.84376 -0.00006 0.00129 -0.00186 -0.00058 1.84318 A6 2.19187 -0.00049 -0.00217 -0.00113 -0.00329 2.18858 A7 1.79239 -0.00088 -0.00024 -0.00330 -0.00354 1.78885 A8 1.79418 -0.00051 -0.00145 -0.00181 -0.00326 1.79092 D1 -1.86553 -0.00023 0.01609 -0.00147 0.01461 -1.85091 D2 2.43167 0.00049 0.01873 -0.00273 0.01599 2.44767 D3 0.05070 -0.00013 0.01708 -0.00255 0.01454 0.06524 D4 1.79548 0.00022 0.03701 -0.00425 0.03277 1.82825 D5 -2.50278 0.00054 0.03721 -0.00319 0.03401 -2.46877 D6 -0.11446 -0.00068 0.03429 -0.00573 0.02855 -0.08591 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.023271 0.001800 NO RMS Displacement 0.009980 0.001200 NO Predicted change in Energy=-1.466571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.141596 -0.000933 -0.085030 2 8 0 0.140490 0.278911 1.549528 3 1 0 0.909281 -0.284102 1.729125 4 8 0 0.417218 1.434449 -0.759516 5 1 0 1.266459 1.170257 -1.146051 6 8 0 -1.618753 -0.077782 -0.302794 7 8 0 0.860664 -1.059271 -0.491928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.682161 0.000000 3 H 2.115582 0.969679 0.000000 4 O 1.681525 2.596831 3.064128 0.000000 5 H 2.116617 3.054251 3.241816 0.969752 0.000000 6 O 1.495098 2.579392 3.249957 2.576939 3.254709 7 O 1.513331 2.544980 2.352939 2.546938 2.358674 6 7 6 O 0.000000 7 O 2.673312 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.003840 0.115238 0.128215 2 8 0 1.305518 -0.297412 -0.843880 3 1 0 1.663337 -1.078072 -0.393531 4 8 0 -1.289712 -0.387743 -0.831507 5 1 0 -1.576066 -1.203114 -0.391518 6 8 0 -0.057185 1.605133 0.240844 7 8 0 0.037670 -0.850900 1.292270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935470 4.5729089 4.2497782 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8975131730 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000687 0.006605 -0.005931 Ang= 1.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=7020954. 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) = -643.586214681 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0060 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 15 0.000212279 0.000215991 0.000207749 2 8 -0.000091910 -0.000091350 0.000012919 3 1 0.000017915 -0.000009437 -0.000091175 4 8 0.000122267 -0.000038886 -0.000148119 5 1 -0.000073980 -0.000073644 0.000071419 6 8 -0.000120190 -0.000060106 -0.000021148 7 8 -0.000066380 0.000057431 -0.000031644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215991 RMS 0.000107386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274835 RMS 0.000109375 Search for a local minimum. Step number 13 out of a maximum of 30 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 9 10 11 12 13 DE= -1.62D-05 DEPred=-1.47D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 4.4379D+00 1.8519D-01 Trust test= 1.10D+00 RLast= 6.17D-02 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26378 R2 0.00756 0.30845 R3 0.00662 0.01853 0.33537 R4 0.01040 0.00586 0.08410 0.43453 R5 -0.01342 -0.01118 -0.00837 -0.02346 0.41217 R6 -0.01982 -0.02079 -0.00291 -0.01794 0.01750 A1 -0.00489 0.02121 0.00142 -0.01928 -0.00152 A2 -0.00502 -0.00419 -0.01127 -0.00037 -0.00577 A3 0.00507 -0.01534 -0.01493 0.01016 -0.00139 A4 0.00004 0.01902 -0.00162 -0.02266 0.00589 A5 -0.00489 -0.01134 0.00853 0.02736 0.00210 A6 0.00529 -0.00479 0.01413 -0.00006 -0.00094 A7 -0.00214 -0.00635 0.00336 -0.00794 0.01199 A8 0.01827 0.00461 0.00993 0.01133 0.00408 D1 -0.00931 0.00122 -0.00808 -0.02380 0.01001 D2 -0.00219 -0.02949 -0.02693 0.00510 0.01203 D3 0.01213 0.02767 0.03423 0.01971 -0.02375 D4 0.00706 0.00821 0.00514 0.02447 -0.01246 D5 0.01224 -0.02213 0.00026 0.00871 -0.00516 D6 -0.01317 0.01165 -0.00643 -0.03084 0.01848 R6 A1 A2 A3 A4 R6 0.42969 A1 0.00525 0.23876 A2 -0.00700 -0.01138 0.23326 A3 0.00302 -0.00894 0.00702 0.24780 A4 0.00178 0.00846 -0.00885 -0.00358 0.24651 A5 0.01182 -0.02138 0.01674 0.00215 -0.01344 A6 -0.01120 0.03258 0.00975 0.00322 0.01935 A7 0.00985 0.00143 0.01104 -0.00911 0.01213 A8 0.00673 0.00055 0.02748 -0.00925 0.00643 D1 0.00769 0.01691 -0.00626 -0.00510 0.01872 D2 0.03103 -0.04751 0.03167 0.02253 -0.03055 D3 -0.03937 0.03072 -0.01990 -0.02684 0.02042 D4 -0.01963 0.00504 -0.00132 0.00892 -0.00796 D5 -0.00698 0.00730 0.01747 0.01347 -0.02138 D6 0.02771 -0.00474 -0.01648 -0.03489 0.02230 A5 A6 A7 A8 D1 A5 0.24418 A6 0.01320 0.19337 A7 -0.01010 -0.00626 0.15977 A8 -0.00246 -0.02112 -0.01293 0.13222 D1 -0.02380 0.00230 -0.00504 -0.01130 0.02164 D2 -0.00031 0.01146 -0.00262 0.00086 -0.01452 D3 0.02364 -0.01755 -0.00109 0.00882 -0.00640 D4 -0.00182 -0.00121 -0.00702 0.00405 -0.00622 D5 0.00003 -0.01426 -0.00781 -0.01359 -0.00304 D6 0.00391 0.02563 0.01576 0.01052 0.00300 D2 D3 D4 D5 D6 D2 0.04882 D3 -0.02771 0.03636 D4 0.00292 0.00452 0.01229 D5 0.00523 -0.00091 0.00015 0.02012 D6 -0.00689 -0.00211 -0.01018 -0.01836 0.03330 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00365 0.10932 0.15386 0.15993 Eigenvalues --- 0.17511 0.21708 0.22418 0.25804 0.26544 Eigenvalues --- 0.28183 0.36536 0.39980 0.43688 0.51447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-5.33821489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19995 -0.12539 -0.07456 Iteration 1 RMS(Cart)= 0.00195593 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17882 -0.00010 -0.00032 -0.00005 -0.00037 3.17846 R2 3.17762 -0.00005 -0.00016 -0.00011 -0.00027 3.17736 R3 2.82533 0.00012 0.00002 0.00052 0.00055 2.82587 R4 2.85978 -0.00007 0.00033 -0.00053 -0.00020 2.85958 R5 1.83243 0.00000 0.00001 0.00007 0.00008 1.83251 R6 1.83256 -0.00009 -0.00015 0.00000 -0.00015 1.83242 A1 1.76402 0.00027 0.00041 0.00069 0.00110 1.76513 A2 1.89206 -0.00003 -0.00003 0.00027 0.00024 1.89230 A3 1.84061 -0.00002 0.00017 -0.00021 -0.00005 1.84056 A4 1.88998 0.00008 0.00015 0.00023 0.00038 1.89036 A5 1.84318 -0.00017 -0.00042 -0.00035 -0.00077 1.84241 A6 2.18858 -0.00006 -0.00015 -0.00039 -0.00055 2.18804 A7 1.78885 -0.00015 -0.00065 -0.00023 -0.00088 1.78797 A8 1.79092 -0.00017 -0.00031 -0.00105 -0.00137 1.78956 D1 -1.85091 0.00012 -0.00084 0.00720 0.00635 -1.84456 D2 2.44767 -0.00008 -0.00119 0.00653 0.00535 2.45301 D3 0.06524 0.00003 -0.00109 0.00700 0.00591 0.07115 D4 1.82825 -0.00004 -0.00211 0.00300 0.00089 1.82914 D5 -2.46877 0.00008 -0.00191 0.00370 0.00179 -2.46698 D6 -0.08591 -0.00006 -0.00232 0.00309 0.00077 -0.08514 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.001956 0.001200 NO Predicted change in Energy=-7.018693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.141903 -0.000536 -0.084625 2 8 0 0.139146 0.277333 1.550249 3 1 0 0.911166 -0.282044 1.727569 4 8 0 0.417761 1.434503 -0.758787 5 1 0 1.266331 1.168514 -1.145370 6 8 0 -1.619141 -0.077749 -0.303694 7 8 0 0.860403 -1.058493 -0.492009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681966 0.000000 3 H 2.114769 0.969722 0.000000 4 O 1.681385 2.597752 3.061364 0.000000 5 H 2.115414 3.054686 3.237907 0.969673 0.000000 6 O 1.495388 2.579682 3.251187 2.577399 3.253849 7 O 1.513226 2.544692 2.352016 2.546002 2.356102 6 7 6 O 0.000000 7 O 2.673099 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.003438 0.115403 0.127627 2 8 0 1.306430 -0.303447 -0.840784 3 1 0 1.656195 -1.088223 -0.391170 4 8 0 -1.290070 -0.383682 -0.832866 5 1 0 -1.579900 -1.196520 -0.390644 6 8 0 -0.051045 1.605855 0.239302 7 8 0 0.031593 -0.849512 1.292773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941778 4.5744249 4.2484534 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9061914587 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000548 0.000860 0.002086 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=7020954. 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) = -643.586215339 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0059 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 15 -0.000323602 0.000038701 0.000016294 2 8 -0.000040469 -0.000037758 -0.000009500 3 1 -0.000011629 -0.000002581 -0.000024599 4 8 0.000083995 0.000051383 -0.000043855 5 1 0.000016711 -0.000038883 -0.000007326 6 8 0.000184583 0.000032406 0.000104670 7 8 0.000090411 -0.000043268 -0.000035685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323602 RMS 0.000092901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202731 RMS 0.000072772 Search for a local minimum. Step number 14 out of a maximum of 30 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 9 10 11 12 13 14 DE= -6.59D-07 DEPred=-7.02D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.07D-02 DXMaxT set to 2.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26098 R2 0.00952 0.31905 R3 0.00054 -0.00919 0.40382 R4 0.01046 0.01464 0.06246 0.44560 R5 -0.01414 -0.01127 -0.00723 -0.02428 0.41235 R6 -0.02012 -0.01175 -0.02440 -0.01289 0.01687 A1 0.00633 0.01485 0.01774 -0.02623 0.00063 A2 -0.00671 -0.01261 0.00996 -0.00986 -0.00534 A3 0.00155 -0.02121 -0.00215 0.00843 -0.00180 A4 0.00642 0.02748 -0.01978 -0.01652 0.00654 A5 -0.01585 -0.01214 0.00968 0.02847 0.00035 A6 0.00604 0.00468 -0.01015 0.00781 -0.00146 A7 -0.00684 0.00164 -0.01767 -0.00053 0.01068 A8 0.01146 0.01039 -0.00667 0.02024 0.00245 D1 -0.00726 -0.00060 -0.00253 -0.02524 0.01061 D2 -0.00444 -0.02748 -0.03088 0.00748 0.01102 D3 0.01472 0.02481 0.03986 0.01547 -0.02261 D4 0.00815 0.01403 -0.00722 0.03051 -0.01303 D5 0.01123 -0.03170 0.02463 0.00082 -0.00499 D6 -0.01283 0.01797 -0.02432 -0.02814 0.01898 R6 A1 A2 A3 A4 R6 0.43491 A1 0.00915 0.21007 A2 -0.01327 -0.00319 0.24039 A3 -0.00304 -0.00085 0.01090 0.24733 A4 0.01081 -0.01140 -0.01470 -0.00267 0.24379 A5 0.00360 0.00726 0.01438 -0.00172 -0.00059 A6 -0.00437 0.03035 0.00214 -0.00224 0.02782 A7 0.01186 0.01432 0.00377 -0.01722 0.02686 A8 0.00593 0.01506 0.02017 -0.01620 0.02156 D1 0.00767 0.01075 -0.00383 -0.00365 0.01450 D2 0.02970 -0.04251 0.02840 0.02331 -0.02809 D3 -0.03795 0.02616 -0.01601 -0.02676 0.01672 D4 -0.01648 -0.00138 -0.00723 0.00993 -0.00693 D5 -0.01429 0.01061 0.02462 0.02008 -0.03042 D6 0.03391 -0.00194 -0.01941 -0.04375 0.03206 A5 A6 A7 A8 D1 A5 0.21955 A6 0.00967 0.20143 A7 -0.02594 -0.00101 0.15580 A8 -0.01869 -0.01773 -0.01918 0.12551 D1 -0.01725 0.00117 -0.00304 -0.00859 0.02021 D2 -0.00544 0.01255 -0.00375 0.00071 -0.01330 D3 0.02883 -0.01920 0.00011 0.00864 -0.00730 D4 0.00092 0.00393 -0.00061 0.01194 -0.00753 D5 0.00268 -0.02236 -0.01321 -0.01682 -0.00157 D6 -0.00258 0.03064 0.01630 0.00650 0.00276 D2 D3 D4 D5 D6 D2 0.04735 D3 -0.02686 0.03601 D4 0.00357 0.00263 0.01408 D5 0.00359 0.00104 -0.00545 0.02812 D6 -0.00648 -0.00178 -0.00608 -0.02317 0.03678 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00351 0.09084 0.15048 0.16236 Eigenvalues --- 0.17695 0.20484 0.22439 0.24455 0.26354 Eigenvalues --- 0.36010 0.37677 0.40823 0.43413 0.52788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.04415933D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96744 0.17601 -0.08900 -0.05444 Iteration 1 RMS(Cart)= 0.00139035 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17846 -0.00004 -0.00022 -0.00012 -0.00034 3.17811 R2 3.17736 0.00007 -0.00010 0.00023 0.00012 3.17748 R3 2.82587 -0.00020 0.00000 -0.00048 -0.00048 2.82539 R4 2.85958 0.00011 0.00024 0.00013 0.00037 2.85995 R5 1.83251 -0.00002 0.00000 -0.00003 -0.00003 1.83248 R6 1.83242 0.00001 -0.00010 0.00008 -0.00002 1.83240 A1 1.76513 0.00008 0.00027 0.00025 0.00053 1.76565 A2 1.89230 -0.00010 -0.00003 -0.00031 -0.00034 1.89195 A3 1.84056 -0.00001 0.00011 0.00003 0.00014 1.84069 A4 1.89036 0.00008 0.00010 0.00036 0.00046 1.89082 A5 1.84241 -0.00010 -0.00028 -0.00039 -0.00066 1.84175 A6 2.18804 0.00005 -0.00008 0.00010 0.00001 2.18805 A7 1.78797 -0.00003 -0.00044 0.00007 -0.00037 1.78760 A8 1.78956 -0.00004 -0.00018 -0.00037 -0.00055 1.78901 D1 -1.84456 0.00006 -0.00086 0.00534 0.00448 -1.84008 D2 2.45301 -0.00003 -0.00108 0.00494 0.00386 2.45687 D3 0.07115 -0.00002 -0.00103 0.00502 0.00399 0.07514 D4 1.82914 0.00002 -0.00166 0.00449 0.00283 1.83197 D5 -2.46698 -0.00003 -0.00154 0.00439 0.00285 -2.46413 D6 -0.08514 0.00002 -0.00179 0.00449 0.00270 -0.08244 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.860531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.142082 -0.000372 -0.084350 2 8 0 0.137806 0.276046 1.550781 3 1 0 0.911998 -0.280675 1.726919 4 8 0 0.418539 1.434715 -0.757774 5 1 0 1.265893 1.167425 -1.146097 6 8 0 -1.618987 -0.077542 -0.303928 7 8 0 0.860596 -1.058070 -0.492217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681784 0.000000 3 H 2.114320 0.969709 0.000000 4 O 1.681449 2.598222 3.059374 0.000000 5 H 2.115053 3.056189 3.236735 0.969663 0.000000 6 O 1.495131 2.579010 3.251383 2.577676 3.252956 7 O 1.513421 2.544824 2.351925 2.545567 2.354708 6 7 6 O 0.000000 7 O 2.673054 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.001935 0.115424 0.127543 2 8 0 1.303556 -0.319937 -0.839179 3 1 0 1.639440 -1.111990 -0.391776 4 8 0 -1.294260 -0.365625 -0.834621 5 1 0 -1.596715 -1.173300 -0.391417 6 8 0 -0.029060 1.606021 0.240689 7 8 0 0.018052 -0.851218 1.291866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941534 4.5758160 4.2480013 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9153775752 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000470 0.000597 0.006868 Ang= -0.79 deg. Keep R1 ints in memory in canonical form, NReq=7020954. 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) = -643.586214165 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0059 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 15 0.000020518 -0.000130751 -0.000059526 2 8 0.000007235 -0.000003882 -0.000009031 3 1 0.000006167 -0.000010015 0.000020096 4 8 0.000056407 0.000074388 -0.000004942 5 1 0.000029023 -0.000034860 -0.000015586 6 8 -0.000099386 0.000038150 0.000047692 7 8 -0.000019965 0.000066970 0.000021297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130751 RMS 0.000049635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085576 RMS 0.000043680 Search for a local minimum. Step number 15 out of a maximum of 30 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 9 10 11 12 13 14 15 DE= 1.17D-06 DEPred=-2.86D-07 R=-4.10D+00 Trust test=-4.10D+00 RLast= 8.74D-03 DXMaxT set to 1.32D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26594 R2 0.01670 0.31682 R3 0.02422 0.02079 0.48488 R4 -0.00413 0.00045 -0.00310 0.48792 R5 -0.01243 -0.00840 0.00288 -0.03023 0.41337 R6 -0.01619 -0.00892 -0.00571 -0.02107 0.01801 A1 -0.00106 -0.00279 -0.01895 -0.00230 -0.00287 A2 -0.01016 -0.00616 0.00197 -0.00735 -0.00643 A3 0.00117 -0.01531 -0.02033 0.01162 -0.00252 A4 0.01276 0.01960 0.00046 -0.02408 0.00894 A5 -0.02089 -0.00303 0.01282 0.02739 -0.00036 A6 0.01294 0.00450 0.01545 -0.00512 0.00092 A7 0.00134 0.01090 0.02654 -0.02462 0.01423 A8 0.00906 0.01390 0.00240 0.01833 0.00247 D1 -0.00974 -0.00373 -0.01319 -0.01843 0.00969 D2 -0.00032 -0.02447 -0.01775 -0.00092 0.01235 D3 0.01216 0.02190 0.03157 0.02034 -0.02344 D4 0.00600 0.01115 -0.00885 0.03685 -0.01371 D5 0.00923 -0.03251 0.00748 0.00598 -0.00606 D6 -0.00811 0.02124 -0.00319 -0.04020 0.02094 R6 A1 A2 A3 A4 R6 0.43702 A1 0.00079 0.22267 A2 -0.01290 0.00689 0.23185 A3 -0.00080 0.00447 0.00731 0.23688 A4 0.01193 -0.02984 -0.00302 0.00479 0.22802 A5 0.00248 0.01911 0.00146 -0.00364 0.01603 A6 -0.00122 0.01482 0.00706 0.00134 0.02260 A7 0.01690 -0.00188 0.00081 -0.01628 0.03365 A8 0.00464 0.01850 0.01417 -0.01473 0.02900 D1 0.00518 0.01492 -0.00225 -0.00402 0.01173 D2 0.03303 -0.05058 0.02848 0.02389 -0.02738 D3 -0.04005 0.03174 -0.01564 -0.02613 0.01505 D4 -0.01780 -0.00147 -0.00687 0.01513 -0.00849 D5 -0.01506 0.01769 0.02434 0.01628 -0.03103 D6 0.03635 -0.01072 -0.01872 -0.04387 0.03326 A5 A6 A7 A8 D1 A5 0.20091 A6 0.01668 0.20261 A7 -0.02891 0.00797 0.16990 A8 -0.02741 -0.01472 -0.02031 0.12097 D1 -0.01486 -0.00219 -0.00733 -0.00758 0.02122 D2 -0.00482 0.01592 0.00291 0.00187 -0.01524 D3 0.02859 -0.02194 -0.00456 0.00747 -0.00570 D4 -0.00098 0.00225 -0.00393 0.01031 -0.00684 D5 0.00371 -0.02392 -0.01606 -0.01520 -0.00013 D6 -0.00134 0.03378 0.02291 0.00633 0.00035 D2 D3 D4 D5 D6 D2 0.04962 D3 -0.02890 0.03772 D4 0.00343 0.00156 0.01463 D5 0.00082 0.00340 -0.00424 0.02762 D6 -0.00340 -0.00325 -0.00830 -0.02393 0.04031 ITU= -1 0 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00356 0.08655 0.15104 0.16361 Eigenvalues --- 0.18403 0.19429 0.23563 0.25256 0.26764 Eigenvalues --- 0.34360 0.40038 0.43602 0.49874 0.53129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.61304411D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06727 0.03070 -0.11489 0.01572 0.00121 Iteration 1 RMS(Cart)= 0.00118059 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17811 0.00001 -0.00004 -0.00009 -0.00013 3.17798 R2 3.17748 0.00007 0.00000 0.00027 0.00027 3.17775 R3 2.82539 0.00009 0.00002 0.00020 0.00022 2.82561 R4 2.85995 -0.00006 -0.00004 -0.00002 -0.00006 2.85989 R5 1.83248 0.00001 0.00001 -0.00003 -0.00002 1.83246 R6 1.83240 0.00003 -0.00001 0.00002 0.00001 1.83241 A1 1.76565 -0.00002 0.00017 -0.00015 0.00002 1.76568 A2 1.89195 -0.00005 -0.00003 -0.00031 -0.00034 1.89161 A3 1.84069 -0.00001 -0.00007 0.00027 0.00020 1.84089 A4 1.89082 0.00006 0.00008 0.00029 0.00037 1.89118 A5 1.84175 -0.00005 -0.00011 -0.00043 -0.00054 1.84121 A6 2.18805 0.00006 -0.00001 0.00025 0.00025 2.18830 A7 1.78760 0.00004 -0.00005 0.00016 0.00011 1.78771 A8 1.78901 -0.00002 -0.00012 -0.00024 -0.00036 1.78865 D1 -1.84008 0.00003 0.00074 0.00270 0.00344 -1.83664 D2 2.45687 0.00000 0.00058 0.00256 0.00315 2.46002 D3 0.07514 -0.00003 0.00067 0.00226 0.00293 0.07807 D4 1.83197 0.00001 -0.00014 0.00309 0.00296 1.83493 D5 -2.46413 -0.00004 -0.00007 0.00279 0.00272 -2.46141 D6 -0.08244 0.00004 -0.00010 0.00300 0.00290 -0.07954 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-9.493167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.142176 -0.000449 -0.084245 2 8 0 0.136818 0.275030 1.551125 3 1 0 0.912676 -0.279497 1.726786 4 8 0 0.419339 1.434913 -0.756692 5 1 0 1.265490 1.166602 -1.146944 6 8 0 -1.619155 -0.077375 -0.304190 7 8 0 0.860773 -1.057695 -0.492507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681714 0.000000 3 H 2.114335 0.969697 0.000000 4 O 1.681591 2.598301 3.057817 0.000000 5 H 2.114914 3.057512 3.236357 0.969669 0.000000 6 O 1.495246 2.578725 3.252058 2.578223 3.252521 7 O 1.513391 2.544935 2.352348 2.545143 2.353632 6 7 6 O 0.000000 7 O 2.673300 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.000656 0.115475 0.127588 2 8 0 1.300865 -0.334814 -0.837526 3 1 0 1.625182 -1.132509 -0.391641 4 8 0 -1.297387 -0.350720 -0.836208 5 1 0 -1.611108 -1.153298 -0.391568 6 8 0 -0.010145 1.606399 0.240791 7 8 0 0.006137 -0.851655 1.291617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943647 4.5758157 4.2474103 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9108474057 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000059 0.000590 0.005920 Ang= -0.68 deg. Keep R1 ints in memory in canonical form, NReq=7020954. 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) = -643.586213726 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0059 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 15 -0.000076291 -0.000061380 -0.000057539 2 8 0.000010934 0.000000841 -0.000012655 3 1 0.000014975 -0.000016539 0.000029107 4 8 0.000014585 0.000061707 0.000002407 5 1 0.000024104 -0.000033885 -0.000011603 6 8 0.000039399 0.000036773 0.000044688 7 8 -0.000027707 0.000012483 0.000005596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076291 RMS 0.000035369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059029 RMS 0.000025898 Search for a local minimum. Step number 16 out of a maximum of 30 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 9 10 11 12 13 14 15 16 DE= 4.39D-07 DEPred=-9.49D-08 R=-4.63D+00 Trust test=-4.63D+00 RLast= 7.47D-03 DXMaxT set to 6.60D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26754 R2 0.01214 0.29768 R3 0.00953 0.01020 0.55932 R4 -0.00039 0.01153 0.00027 0.48008 R5 -0.01078 -0.01058 -0.00837 -0.02851 0.41530 R6 -0.01775 -0.01614 -0.01852 -0.01426 0.01788 A1 -0.00235 0.00326 -0.00424 -0.00832 -0.00532 A2 -0.00639 0.00811 0.00584 -0.01475 -0.00391 A3 0.00636 -0.01159 -0.01318 0.00549 -0.00102 A4 0.00546 0.00040 0.00187 -0.01240 0.00515 A5 -0.01532 0.01434 -0.00823 0.02215 0.00555 A6 0.00774 -0.01318 0.01319 0.00466 -0.00261 A7 0.00435 -0.00129 -0.01049 -0.01471 0.01807 A8 0.00718 0.02233 -0.00076 0.01831 0.00237 D1 -0.01401 -0.00013 0.00701 -0.02070 0.00592 D2 -0.00272 -0.02777 -0.01269 0.00304 0.01151 D3 0.01776 0.02176 0.01367 0.01741 -0.01991 D4 0.00441 0.01155 -0.00814 0.03971 -0.01436 D5 0.01261 -0.02855 0.01261 0.00013 -0.00468 D6 -0.01139 0.01439 -0.00809 -0.03563 0.01954 R6 A1 A2 A3 A4 R6 0.43302 A1 0.00353 0.22615 A2 -0.00790 0.00165 0.22029 A3 0.00285 -0.00310 0.00850 0.23306 A4 0.00285 -0.02160 0.01005 0.00919 0.21121 A5 0.00964 0.01235 -0.01270 -0.00221 0.02898 A6 -0.00863 0.02200 0.02031 0.00346 0.00571 A7 0.01400 -0.00538 0.01204 -0.00974 0.01642 A8 0.00645 0.02132 0.00549 -0.01621 0.03716 D1 0.00455 0.02070 -0.00625 -0.00952 0.01839 D2 0.02949 -0.04887 0.02921 0.03090 -0.02957 D3 -0.03620 0.02572 -0.01275 -0.02873 0.01157 D4 -0.01881 -0.00092 -0.00867 0.01772 -0.00767 D5 -0.01201 0.01350 0.02270 0.01508 -0.02691 D6 0.03269 -0.00524 -0.01402 -0.04419 0.02597 A5 A6 A7 A8 D1 A5 0.18903 A6 0.03115 0.18688 A7 -0.00925 -0.00673 0.17581 A8 -0.03790 -0.00598 -0.01895 0.11847 D1 -0.02287 0.00315 -0.01637 -0.00465 0.02942 D2 -0.00930 0.01399 -0.00116 -0.00203 -0.01437 D3 0.03943 -0.02451 0.00570 0.00939 -0.01236 D4 -0.00392 0.00304 -0.00498 0.01009 -0.00599 D5 0.00163 -0.02051 -0.01081 -0.01801 -0.00310 D6 0.00462 0.02763 0.01582 0.01039 0.00409 D2 D3 D4 D5 D6 D2 0.04869 D3 -0.02848 0.04186 D4 0.00315 0.00083 0.01545 D5 0.00378 0.00286 -0.00459 0.02721 D6 -0.00720 -0.00213 -0.00916 -0.02250 0.03910 ITU= -1 -1 0 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00354 0.08294 0.15481 0.16572 Eigenvalues --- 0.17730 0.19858 0.22795 0.25503 0.27083 Eigenvalues --- 0.32291 0.40062 0.43524 0.51044 0.56594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.54439438D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25238 -0.16409 -0.19326 0.08974 0.01523 Iteration 1 RMS(Cart)= 0.00038959 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17798 0.00002 -0.00001 0.00007 0.00006 3.17804 R2 3.17775 0.00004 0.00012 0.00011 0.00023 3.17797 R3 2.82561 -0.00005 -0.00005 -0.00004 -0.00009 2.82551 R4 2.85989 -0.00002 0.00000 -0.00003 -0.00003 2.85986 R5 1.83246 0.00002 -0.00001 0.00004 0.00003 1.83249 R6 1.83241 0.00002 0.00003 0.00002 0.00005 1.83246 A1 1.76568 -0.00002 -0.00002 -0.00004 -0.00006 1.76562 A2 1.89161 -0.00003 -0.00018 -0.00005 -0.00023 1.89138 A3 1.84089 0.00000 -0.00001 0.00010 0.00009 1.84099 A4 1.89118 0.00002 0.00011 0.00006 0.00016 1.89134 A5 1.84121 0.00000 -0.00010 -0.00003 -0.00013 1.84108 A6 2.18830 0.00002 0.00017 -0.00004 0.00013 2.18842 A7 1.78771 0.00006 0.00014 0.00025 0.00039 1.78810 A8 1.78865 -0.00003 0.00005 -0.00038 -0.00033 1.78832 D1 -1.83664 0.00000 0.00037 0.00052 0.00089 -1.83575 D2 2.46002 0.00000 0.00033 0.00049 0.00082 2.46084 D3 0.07807 -0.00001 0.00025 0.00051 0.00076 0.07883 D4 1.83493 0.00001 0.00040 0.00053 0.00094 1.83586 D5 -2.46141 -0.00002 0.00023 0.00048 0.00071 -2.46069 D6 -0.07954 0.00002 0.00045 0.00045 0.00090 -0.07864 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-3.052043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6817 -DE/DX = 0.0 ! ! R2 R(1,4) 1.6816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4952 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5134 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9697 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 101.1658 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 105.4754 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.3567 -DE/DX = 0.0 ! ! A5 A(4,1,7) 105.4937 -DE/DX = 0.0 ! ! A6 A(6,1,7) 125.3801 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.4284 -DE/DX = 0.0001 ! ! A8 A(1,4,5) 102.4821 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -105.232 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 140.9485 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 4.473 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 105.1336 -DE/DX = 0.0 ! ! D5 D(6,1,4,5) -141.0283 -DE/DX = 0.0 ! ! D6 D(7,1,4,5) -4.5572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.142176 -0.000449 -0.084245 2 8 0 0.136818 0.275030 1.551125 3 1 0 0.912676 -0.279497 1.726786 4 8 0 0.419339 1.434913 -0.756692 5 1 0 1.265490 1.166602 -1.146944 6 8 0 -1.619155 -0.077375 -0.304190 7 8 0 0.860773 -1.057695 -0.492507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681714 0.000000 3 H 2.114335 0.969697 0.000000 4 O 1.681591 2.598301 3.057817 0.000000 5 H 2.114914 3.057512 3.236357 0.969669 0.000000 6 O 1.495246 2.578725 3.252058 2.578223 3.252521 7 O 1.513391 2.544935 2.352348 2.545143 2.353632 6 7 6 O 0.000000 7 O 2.673300 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.000656 0.115475 0.127588 2 8 0 1.300865 -0.334814 -0.837526 3 1 0 1.625182 -1.132509 -0.391641 4 8 0 -1.297387 -0.350720 -0.836208 5 1 0 -1.611108 -1.153298 -0.391568 6 8 0 -0.010145 1.606399 0.240791 7 8 0 0.006137 -0.851655 1.291617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943647 4.5758157 4.2474103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.99833 -18.96486 -18.96485 -18.88649 -18.88202 Alpha occ. eigenvalues -- -6.44351 -4.60836 -4.60733 -4.60456 -0.85427 Alpha occ. eigenvalues -- -0.80963 -0.74265 -0.71350 -0.38120 -0.30900 Alpha occ. eigenvalues -- -0.25829 -0.22008 -0.20626 -0.15502 -0.14420 Alpha occ. eigenvalues -- -0.12557 -0.09502 -0.07467 -0.06153 -0.05330 Alpha virt. eigenvalues -- 0.23442 0.27653 0.33784 0.36733 0.38057 Alpha virt. eigenvalues -- 0.40059 0.51681 0.53593 0.56369 0.64422 Alpha virt. eigenvalues -- 0.85027 0.85108 0.96022 0.97322 1.02494 Alpha virt. eigenvalues -- 1.03798 1.09255 1.10749 1.15815 1.17488 Alpha virt. eigenvalues -- 1.20038 1.22256 1.23288 1.28900 1.29078 Alpha virt. eigenvalues -- 1.37124 1.37919 1.39136 1.40064 1.53781 Alpha virt. eigenvalues -- 1.56014 1.61803 1.78887 1.93106 1.93114 Alpha virt. eigenvalues -- 1.95059 1.97349 1.98605 2.03351 2.04153 Alpha virt. eigenvalues -- 2.04926 2.06742 2.22574 2.29378 2.32923 Alpha virt. eigenvalues -- 2.44619 2.46266 2.54878 2.56153 2.67847 Alpha virt. eigenvalues -- 2.79205 3.00828 3.04788 3.71605 3.83538 Alpha virt. eigenvalues -- 3.86896 4.00166 4.06219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479855 0.229205 -0.009023 0.229220 -0.008968 0.567259 2 O 0.229205 8.369775 0.223021 -0.036079 -0.000163 -0.037874 3 H -0.009023 0.223021 0.395461 -0.000158 -0.000318 0.001295 4 O 0.229220 -0.036079 -0.000158 8.369640 0.223045 -0.037916 5 H -0.008968 -0.000163 -0.000318 0.223045 0.395449 0.001301 6 O 0.567259 -0.037874 0.001295 -0.037916 0.001301 8.170971 7 O 0.502066 -0.044881 0.013798 -0.044844 0.013726 -0.029400 7 1 P 0.502066 2 O -0.044881 3 H 0.013798 4 O -0.044844 5 H 0.013726 6 O -0.029400 7 O 8.310226 Mulliken charges: 1 1 P 1.010387 2 O -0.703005 3 H 0.375925 4 O -0.702908 5 H 0.375927 6 O -0.635636 7 O -0.720691 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.010387 2 O -0.327080 4 O -0.326981 6 O -0.635636 7 O -0.720691 Electronic spatial extent (au): = 410.0062 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0205 Y= -3.4071 Z= -1.1064 Tot= 3.5823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8180 YY= -42.1321 ZZ= -45.2849 XY= 0.0388 XZ= -0.0132 YZ= 2.0817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5937 YY= -0.7204 ZZ= -3.8732 XY= 0.0388 XZ= -0.0132 YZ= 2.0817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1661 YYY= -17.4795 ZZZ= -4.9270 XYY= -0.0037 XXY= -8.3906 XXZ= 5.3197 XZZ= -0.0473 YZZ= 5.5614 YYZ= -6.9155 XYZ= 0.0768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7645 YYYY= -182.3840 ZZZZ= -160.1284 XXXY= -0.1574 XXXZ= -0.0382 YYYX= 0.3443 YYYZ= 2.9492 ZZZX= -0.0257 ZZZY= 4.5454 XXYY= -43.9199 XXZZ= -58.8356 YYZZ= -56.7627 XXYZ= 2.0406 YYXZ= 0.0079 ZZXY= -0.0002 N-N= 2.639108474057D+02 E-N=-2.064477713708D+03 KE= 6.397800408852D+02 B after Tr= 0.105171 -0.161802 0.035763 Rot= 0.996627 -0.034853 0.049112 0.055755 Ang= -9.42 deg. Final structure in terms of initial Z-matrix: P O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 O,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.68171378 B2=0.96969709 B3=1.68159123 B4=0.96966909 B5=1.49524623 B6=1.51339088 A1=102.42837244 A2=101.16575473 A3=102.48214934 A4=108.38144513 A5=105.47536968 D1=-105.23196289 D2=105.13359494 D3=140.94852896 D4=4.47300818 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\H2O4P1(1-)\BESSELMAN\21-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O4P(-1) dihydr ogen phosphate\\-1,1\P,-0.12831918,0.0031763454,-0.0787765059\O,0.1506 746965,0.2786554925,1.5565934502\H,0.9265328358,-0.2758713262,1.732253 9047\O,0.4331960616,1.4385385954,-0.7512234689\H,1.2793465425,1.170228 0582,-1.1414759041\O,-1.6052985295,-0.0737493687,-0.2987213505\O,0.874 6296638,-1.0540690985,-0.4870382275\\Version=EM64L-G09RevD.01\State=1- A\HF=-643.5862137\RMSD=4.554e-09\RMSF=3.537e-05\Dipole=1.3158614,0.367 6683,0.3459763\Quadrupole=-0.6028507,-1.667241,2.2700917,1.6462557,0.3 312219,-2.3558079\PG=C01 [X(H2O4P1)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 6 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:39:34 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" ------------------------------ H2O4P(-1) dihydrogen phosphate ------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-0.1421761093,-0.0004493429,-0.0842448723 O,0,0.1368177672,0.2750298042,1.5511250839 H,0,0.9126759065,-0.2794970145,1.7267855383 O,0,0.4193391324,1.4349129071,-0.7566918353 H,0,1.2654896132,1.1666023698,-1.1469442705 O,0,-1.6191554588,-0.077375057,-0.3041897169 O,0,0.8607727346,-1.0576947868,-0.4925065938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6817 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6816 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4952 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5134 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9697 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9697 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 101.1658 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.3814 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 105.4754 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 108.3567 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 105.4937 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 125.3801 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.4284 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 102.4821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -105.232 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 140.9485 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 4.473 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 105.1336 calculate D2E/DX2 analytically ! ! D5 D(6,1,4,5) -141.0283 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,5) -4.5572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.142176 -0.000449 -0.084245 2 8 0 0.136818 0.275030 1.551125 3 1 0 0.912676 -0.279497 1.726786 4 8 0 0.419339 1.434913 -0.756692 5 1 0 1.265490 1.166602 -1.146944 6 8 0 -1.619155 -0.077375 -0.304190 7 8 0 0.860773 -1.057695 -0.492507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.681714 0.000000 3 H 2.114335 0.969697 0.000000 4 O 1.681591 2.598301 3.057817 0.000000 5 H 2.114914 3.057512 3.236357 0.969669 0.000000 6 O 1.495246 2.578725 3.252058 2.578223 3.252521 7 O 1.513391 2.544935 2.352348 2.545143 2.353632 6 7 6 O 0.000000 7 O 2.673300 0.000000 Stoichiometry H2O4P(1-) Framework group C1[X(H2O4P)] Deg. of freedom 15 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 15 0 -0.000656 0.115475 0.127588 2 8 0 1.300865 -0.334814 -0.837526 3 1 0 1.625182 -1.132509 -0.391641 4 8 0 -1.297387 -0.350720 -0.836208 5 1 0 -1.611108 -1.153298 -0.391568 6 8 0 -0.010145 1.606399 0.240791 7 8 0 0.006137 -0.851655 1.291617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943647 4.5758157 4.2474103 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9108474057 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 83 RedAO= T EigKep= 7.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/379136/Gau-9032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7020954. 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) = -643.586213726 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 83 NOA= 25 NOB= 25 NVA= 58 NVB= 58 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6980901. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 6.04D-15 4.17D-09 XBig12= 2.36D+01 2.04D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.04D-15 4.17D-09 XBig12= 6.17D+00 6.57D-01. 21 vectors produced by pass 2 Test12= 6.04D-15 4.17D-09 XBig12= 1.52D-01 8.58D-02. 21 vectors produced by pass 3 Test12= 6.04D-15 4.17D-09 XBig12= 1.18D-03 6.83D-03. 21 vectors produced by pass 4 Test12= 6.04D-15 4.17D-09 XBig12= 3.07D-06 3.70D-04. 21 vectors produced by pass 5 Test12= 6.04D-15 4.17D-09 XBig12= 6.23D-09 1.50D-05. 6 vectors produced by pass 6 Test12= 6.04D-15 4.17D-09 XBig12= 5.97D-12 4.26D-07. 2 vectors produced by pass 7 Test12= 6.04D-15 4.17D-09 XBig12= 4.20D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 29.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.99833 -18.96486 -18.96485 -18.88649 -18.88202 Alpha occ. eigenvalues -- -6.44351 -4.60836 -4.60733 -4.60456 -0.85427 Alpha occ. eigenvalues -- -0.80963 -0.74265 -0.71350 -0.38120 -0.30900 Alpha occ. eigenvalues -- -0.25829 -0.22008 -0.20626 -0.15502 -0.14420 Alpha occ. eigenvalues -- -0.12557 -0.09502 -0.07467 -0.06153 -0.05330 Alpha virt. eigenvalues -- 0.23442 0.27653 0.33784 0.36733 0.38057 Alpha virt. eigenvalues -- 0.40059 0.51681 0.53593 0.56369 0.64422 Alpha virt. eigenvalues -- 0.85027 0.85108 0.96022 0.97322 1.02494 Alpha virt. eigenvalues -- 1.03798 1.09255 1.10749 1.15815 1.17488 Alpha virt. eigenvalues -- 1.20038 1.22256 1.23288 1.28900 1.29078 Alpha virt. eigenvalues -- 1.37124 1.37919 1.39136 1.40064 1.53781 Alpha virt. eigenvalues -- 1.56014 1.61803 1.78887 1.93106 1.93114 Alpha virt. eigenvalues -- 1.95059 1.97349 1.98605 2.03351 2.04153 Alpha virt. eigenvalues -- 2.04926 2.06742 2.22574 2.29378 2.32923 Alpha virt. eigenvalues -- 2.44619 2.46266 2.54878 2.56153 2.67847 Alpha virt. eigenvalues -- 2.79205 3.00828 3.04788 3.71605 3.83538 Alpha virt. eigenvalues -- 3.86896 4.00166 4.06219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479855 0.229205 -0.009023 0.229220 -0.008968 0.567258 2 O 0.229205 8.369775 0.223021 -0.036079 -0.000163 -0.037874 3 H -0.009023 0.223021 0.395461 -0.000158 -0.000318 0.001295 4 O 0.229220 -0.036079 -0.000158 8.369640 0.223045 -0.037916 5 H -0.008968 -0.000163 -0.000318 0.223045 0.395449 0.001301 6 O 0.567258 -0.037874 0.001295 -0.037916 0.001301 8.170971 7 O 0.502066 -0.044881 0.013798 -0.044844 0.013726 -0.029400 7 1 P 0.502066 2 O -0.044881 3 H 0.013798 4 O -0.044844 5 H 0.013726 6 O -0.029400 7 O 8.310226 Mulliken charges: 1 1 P 1.010387 2 O -0.703005 3 H 0.375925 4 O -0.702908 5 H 0.375927 6 O -0.635636 7 O -0.720691 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.010387 2 O -0.327080 4 O -0.326980 6 O -0.635636 7 O -0.720691 APT charges: 1 1 P 2.059652 2 O -0.840667 3 H 0.240741 4 O -0.840624 5 H 0.240660 6 O -0.902101 7 O -0.957661 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.059652 2 O -0.599926 4 O -0.599965 6 O -0.902101 7 O -0.957661 Electronic spatial extent (au): = 410.0062 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0205 Y= -3.4071 Z= -1.1064 Tot= 3.5823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8180 YY= -42.1321 ZZ= -45.2849 XY= 0.0388 XZ= -0.0132 YZ= 2.0817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5937 YY= -0.7204 ZZ= -3.8732 XY= 0.0388 XZ= -0.0132 YZ= 2.0817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1661 YYY= -17.4795 ZZZ= -4.9270 XYY= -0.0037 XXY= -8.3906 XXZ= 5.3197 XZZ= -0.0473 YZZ= 5.5614 YYZ= -6.9155 XYZ= 0.0768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.7645 YYYY= -182.3840 ZZZZ= -160.1284 XXXY= -0.1574 XXXZ= -0.0382 YYYX= 0.3443 YYYZ= 2.9492 ZZZX= -0.0257 ZZZY= 4.5454 XXYY= -43.9199 XXZZ= -58.8356 YYZZ= -56.7627 XXYZ= 2.0406 YYXZ= 0.0079 ZZXY= -0.0002 N-N= 2.639108474057D+02 E-N=-2.064477715599D+03 KE= 6.397800419625D+02 Exact polarizability: 29.522 -0.024 33.015 0.006 -0.892 26.846 Approx polarizability: 38.226 -0.084 50.720 0.028 -4.232 39.501 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.7963 -14.9681 0.0015 0.0023 0.0033 5.5554 Low frequencies --- 131.6153 297.9133 321.2590 Diagonal vibrational polarizability: 67.6098416 24.8237562 25.8612904 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 131.6067 297.9133 321.2589 Red. masses -- 1.3096 5.6309 1.2659 Frc consts -- 0.0134 0.2944 0.0770 IR Inten -- 24.5128 15.3380 88.5937 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 2 8 -0.02 -0.08 0.00 0.21 0.11 0.22 0.06 -0.01 0.04 3 1 0.36 0.35 0.49 -0.36 -0.39 -0.26 0.36 0.36 0.48 4 8 -0.02 0.08 0.00 -0.21 0.11 0.22 -0.06 -0.01 0.04 5 1 0.37 -0.34 -0.49 0.36 -0.38 -0.26 -0.36 0.36 0.48 6 8 -0.03 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.01 7 8 0.06 0.00 0.00 0.00 -0.16 -0.14 0.00 -0.03 -0.06 4 5 6 A A A Frequencies -- 354.7434 417.3746 480.7096 Red. masses -- 3.5003 4.2835 10.6069 Frc consts -- 0.2595 0.4396 1.4441 IR Inten -- 24.6893 9.8246 53.2980 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 0.00 -0.14 0.08 0.22 0.00 0.00 2 8 -0.02 0.16 -0.09 0.01 0.18 -0.06 0.15 -0.15 -0.28 3 1 0.47 0.44 0.07 0.51 0.32 -0.20 0.36 -0.06 -0.27 4 8 -0.02 -0.16 0.09 -0.01 0.18 -0.06 0.14 0.15 0.28 5 1 0.47 -0.43 -0.07 -0.52 0.31 -0.20 0.35 0.07 0.27 6 8 0.23 0.00 0.00 0.00 -0.13 -0.19 -0.39 0.00 0.00 7 8 -0.22 0.00 0.00 0.00 0.00 0.19 -0.38 0.00 0.00 7 8 9 A A A Frequencies -- 494.6848 745.8238 791.9118 Red. masses -- 10.8480 11.7214 18.3258 Frc consts -- 1.5641 3.8415 6.7712 IR Inten -- 59.3871 100.3361 350.5675 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.11 0.21 0.00 0.13 0.26 0.55 0.00 0.00 2 8 -0.33 -0.02 0.02 0.35 -0.16 -0.27 -0.43 0.11 0.26 3 1 0.05 0.31 0.32 0.39 -0.09 -0.17 0.01 0.23 0.13 4 8 0.33 -0.02 0.03 -0.34 -0.16 -0.27 -0.43 -0.12 -0.26 5 1 -0.05 0.30 0.32 -0.38 -0.09 -0.17 0.01 -0.23 -0.13 6 8 0.00 0.18 -0.33 0.00 0.26 -0.03 -0.09 0.00 0.00 7 8 0.00 -0.40 -0.16 0.00 -0.18 0.10 -0.10 0.00 0.00 10 11 12 A A A Frequencies -- 1047.8273 1052.8656 1115.6465 Red. masses -- 1.1411 2.4325 2.6878 Frc consts -- 0.7382 1.5887 1.9710 IR Inten -- 121.0902 11.5555 260.7635 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.00 -0.05 -0.11 2 8 -0.02 -0.03 0.05 0.01 0.04 -0.04 -0.03 -0.02 0.07 3 1 0.54 -0.07 -0.48 -0.50 0.05 0.39 0.49 -0.07 -0.45 4 8 -0.02 0.03 -0.05 -0.01 0.04 -0.05 0.03 -0.02 0.07 5 1 0.51 0.08 0.45 0.56 0.06 0.44 -0.50 -0.08 -0.45 6 8 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.24 0.04 7 8 0.02 0.00 -0.01 0.00 -0.14 0.22 0.00 -0.08 0.09 13 14 15 A A A Frequencies -- 1336.2649 3759.1095 3760.8128 Red. masses -- 6.8354 1.0646 1.0649 Frc consts -- 7.1912 8.8639 8.8742 IR Inten -- 270.5118 12.3360 19.4216 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.31 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.04 0.04 0.02 -0.04 0.02 0.01 -0.03 0.02 3 1 0.46 -0.05 -0.38 -0.28 0.64 -0.34 -0.22 0.52 -0.28 4 8 0.01 -0.04 0.04 0.01 0.03 -0.02 -0.02 -0.04 0.02 5 1 -0.46 -0.05 -0.38 -0.21 -0.52 0.28 0.27 0.65 -0.34 6 8 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.17 0.18 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 96.96907 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.816269 394.408631 424.903901 X -0.039502 0.999219 -0.000456 Y 0.994195 0.039349 0.100139 Z -0.100079 -0.003503 0.994973 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21960 0.20384 Rotational constants (GHZ): 4.59436 4.57582 4.24741 Zero-point vibrational energy 96350.5 (Joules/Mol) 23.02833 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.35 428.63 462.22 510.40 600.51 (Kelvin) 691.63 711.74 1073.07 1139.38 1507.59 1514.84 1605.16 1922.58 5408.51 5410.96 Zero-point correction= 0.036698 (Hartree/Particle) Thermal correction to Energy= 0.042409 Thermal correction to Enthalpy= 0.043353 Thermal correction to Gibbs Free Energy= 0.007670 Sum of electronic and zero-point Energies= -643.549516 Sum of electronic and thermal Energies= -643.543805 Sum of electronic and thermal Enthalpies= -643.542860 Sum of electronic and thermal Free Energies= -643.578544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.612 19.203 75.102 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.626 Rotational 0.889 2.981 25.690 Vibrational 24.835 13.242 9.785 Vibration 1 0.612 1.922 2.922 Vibration 2 0.691 1.678 1.429 Vibration 3 0.707 1.633 1.304 Vibration 4 0.731 1.566 1.145 Vibration 5 0.780 1.432 0.901 Vibration 6 0.837 1.293 0.708 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.296494D-03 -3.527984 -8.123482 Total V=0 0.224844D+14 13.351882 30.743844 Vib (Bot) 0.860105D-16 -16.065448 -36.992062 Vib (Bot) 1 0.154842D+01 0.189890 0.437237 Vib (Bot) 2 0.639111D+00 -0.194424 -0.447678 Vib (Bot) 3 0.584702D+00 -0.233065 -0.536652 Vib (Bot) 4 0.518485D+00 -0.285264 -0.656845 Vib (Bot) 5 0.421542D+00 -0.375159 -0.863835 Vib (Bot) 6 0.347704D+00 -0.458790 -1.056403 Vib (Bot) 7 0.333802D+00 -0.476511 -1.097207 Vib (V=0) 0.652254D+01 0.814417 1.875264 Vib (V=0) 1 0.212715D+01 0.327798 0.754782 Vib (V=0) 2 0.131146D+01 0.117754 0.271139 Vib (V=0) 3 0.126934D+01 0.103576 0.238493 Vib (V=0) 4 0.122030D+01 0.086465 0.199093 Vib (V=0) 5 0.115399D+01 0.062201 0.143222 Vib (V=0) 6 0.110901D+01 0.044937 0.103472 Vib (V=0) 7 0.110119D+01 0.041860 0.096387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375323D+08 7.574405 17.440712 Rotational 0.918459D+05 4.963060 11.427867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000076228 -0.000061283 -0.000057515 2 8 0.000010925 0.000000823 -0.000012678 3 1 0.000014974 -0.000016536 0.000029108 4 8 0.000014562 0.000061661 0.000002421 5 1 0.000024103 -0.000033885 -0.000011605 6 8 0.000039360 0.000036766 0.000044681 7 8 -0.000027694 0.000012455 0.000005589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076228 RMS 0.000035345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059031 RMS 0.000025886 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24849 R2 0.01567 0.24865 R3 0.01257 0.01260 0.59564 R4 0.01917 0.01913 0.00820 0.54460 R5 -0.00071 -0.00114 -0.00263 -0.00480 0.50816 R6 -0.00114 -0.00075 -0.00263 -0.00478 0.00020 A1 0.01909 0.01907 -0.00848 -0.01401 -0.00046 A2 0.01294 -0.01226 0.00716 -0.01160 0.00523 A3 0.00718 -0.01188 -0.00810 0.01854 -0.01049 A4 -0.01227 0.01298 0.00716 -0.01158 0.00135 A5 -0.01186 0.00717 -0.00811 0.01846 0.00226 A6 -0.00869 -0.00868 0.00658 -0.00217 0.00152 A7 0.02895 0.00349 0.00485 0.00459 0.02680 A8 0.00350 0.02895 0.00486 0.00454 0.00070 D1 0.00168 0.00079 0.00844 -0.01433 0.00112 D2 0.00206 -0.01782 0.00169 0.00908 -0.00207 D3 -0.00198 0.01184 -0.00593 0.00627 0.00015 D4 -0.00076 -0.00169 -0.00844 0.01435 -0.00549 D5 0.01780 -0.00207 -0.00168 -0.00907 0.00062 D6 -0.01184 0.00200 0.00594 -0.00631 0.00534 R6 A1 A2 A3 A4 R6 0.50827 A1 -0.00048 0.19878 A2 0.00134 -0.03963 0.12068 A3 0.00225 -0.03012 -0.01117 0.12736 A4 0.00523 -0.03971 -0.04050 -0.01831 0.12075 A5 -0.01046 -0.03010 -0.01833 -0.04385 -0.01118 A6 0.00151 -0.00650 -0.01939 -0.02552 -0.01941 A7 0.00071 0.01388 0.02075 -0.03276 0.00156 A8 0.02683 0.01380 0.00154 -0.00015 0.02072 D1 0.00547 -0.00251 0.00917 -0.00775 0.04436 D2 -0.00062 -0.03341 0.02842 0.03026 -0.05763 D3 -0.00533 0.02811 -0.02857 -0.02688 0.01211 D4 -0.00112 0.00251 -0.04432 0.04581 -0.00919 D5 0.00206 0.03341 0.05762 0.01318 -0.02843 D6 -0.00015 -0.02815 -0.01210 -0.06755 0.02858 A5 A6 A7 A8 D1 A5 0.12740 A6 -0.02550 0.08017 A7 -0.00013 -0.00043 0.13157 A8 -0.03263 -0.00043 0.00553 0.13165 D1 -0.04583 0.00030 0.00495 0.01947 0.03515 D2 -0.01316 0.03189 -0.01056 -0.01039 -0.01648 D3 0.06757 -0.03755 -0.00024 -0.01087 -0.01777 D4 0.00776 -0.00032 -0.01953 -0.00494 -0.01794 D5 -0.03026 -0.03189 0.01040 0.01050 0.00723 D6 0.02688 0.03756 0.01091 0.00027 0.00552 D2 D3 D4 D5 D6 D2 0.05250 D3 -0.03357 0.05734 D4 0.00724 0.00552 0.03513 D5 0.00298 -0.00927 -0.01645 0.05248 D6 -0.00926 0.00350 -0.01778 -0.03357 0.05732 ITU= 0 Eigenvalues --- 0.00076 0.00392 0.09724 0.10191 0.15937 Eigenvalues --- 0.19159 0.20390 0.22449 0.22967 0.29809 Eigenvalues --- 0.29879 0.50979 0.51092 0.55196 0.59966 Angle between quadratic step and forces= 78.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068791 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17798 0.00002 0.00000 0.00000 0.00000 3.17798 R2 3.17775 0.00004 0.00000 0.00028 0.00028 3.17802 R3 2.82561 -0.00005 0.00000 -0.00009 -0.00009 2.82551 R4 2.85989 -0.00002 0.00000 -0.00005 -0.00005 2.85984 R5 1.83246 0.00002 0.00000 0.00001 0.00001 1.83247 R6 1.83241 0.00002 0.00000 0.00006 0.00006 1.83247 A1 1.76568 -0.00002 0.00000 -0.00012 -0.00012 1.76555 A2 1.89161 -0.00003 0.00000 -0.00029 -0.00029 1.89132 A3 1.84089 0.00000 0.00000 0.00023 0.00023 1.84112 A4 1.89118 0.00002 0.00000 0.00022 0.00022 1.89140 A5 1.84121 0.00000 0.00000 -0.00020 -0.00020 1.84101 A6 2.18830 0.00002 0.00000 0.00012 0.00012 2.18841 A7 1.78771 0.00006 0.00000 0.00064 0.00064 1.78836 A8 1.78865 -0.00003 0.00000 -0.00042 -0.00042 1.78823 D1 -1.83664 0.00000 0.00000 0.00144 0.00144 -1.83521 D2 2.46002 0.00000 0.00000 0.00136 0.00136 2.46137 D3 0.07807 -0.00001 0.00000 0.00125 0.00125 0.07932 D4 1.83493 0.00001 0.00000 0.00188 0.00188 1.83681 D5 -2.46141 -0.00002 0.00000 0.00158 0.00158 -2.45983 D6 -0.07954 0.00002 0.00000 0.00174 0.00174 -0.07780 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.376015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6817 -DE/DX = 0.0 ! ! R2 R(1,4) 1.6816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4952 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5134 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9697 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 101.1658 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 105.4754 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.3567 -DE/DX = 0.0 ! ! A5 A(4,1,7) 105.4937 -DE/DX = 0.0 ! ! A6 A(6,1,7) 125.3801 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.4284 -DE/DX = 0.0001 ! ! A8 A(1,4,5) 102.4821 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -105.232 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 140.9485 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 4.473 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 105.1336 -DE/DX = 0.0 ! ! D5 D(6,1,4,5) -141.0283 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:39:42 2019.