Entering Link 1 = C:\G09W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\naono_optimisation.chk --------------------------------------- # opt b3lyp/6-311g(d) 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=4,6=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ NaONO Optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 6.49153 -0.52542 0. O 4.43153 -0.52542 0. N 3.97755 0.75579 0.04474 O 3.57805 1.88325 0.08411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(2,3) 1.36 estimate D2E/DX2 ! ! R3 R(3,4) 1.1968 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.5 estimate D2E/DX2 ! ! A2 L(2,3,4,1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,3,4,1,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.491525 -0.525424 0.000000 2 8 0 4.431525 -0.525424 0.000000 3 7 0 3.977548 0.755788 0.044741 4 8 0 3.578048 1.883254 0.084113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.060000 0.000000 3 N 2.821983 1.360000 0.000000 4 O 3.781158 2.556800 1.196800 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -1.313599 -1.346770 0.000000 2 8 0 0.628243 -0.659128 0.000000 3 7 0 0.628243 0.700872 0.000000 4 8 0 0.628243 1.897672 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1964778 3.3504084 2.9571874 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.1569419201 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RB3LYP) = -367.323543394 A.U. after 20 cycles Convg = 0.8092D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -38.46873 -19.18928 -19.18775 -14.42596 -2.22934 Alpha occ. eigenvalues -- -1.17005 -1.16690 -1.16653 -1.16037 -1.03247 Alpha occ. eigenvalues -- -0.62658 -0.50877 -0.47483 -0.47104 -0.34267 Alpha occ. eigenvalues -- -0.33827 -0.11241 Alpha virt. eigenvalues -- -0.08359 -0.05185 -0.02597 -0.01365 -0.01250 Alpha virt. eigenvalues -- 0.03140 0.05002 0.05294 0.05750 0.09602 Alpha virt. eigenvalues -- 0.32933 0.33107 0.33543 0.34856 0.37154 Alpha virt. eigenvalues -- 0.38614 0.39212 0.48328 0.52964 0.60997 Alpha virt. eigenvalues -- 0.63087 0.64787 0.78090 0.81628 0.82588 Alpha virt. eigenvalues -- 0.89132 0.93554 0.95485 1.09278 1.38916 Alpha virt. eigenvalues -- 1.74416 1.75096 1.77782 1.86753 1.88609 Alpha virt. eigenvalues -- 2.04163 2.50058 2.79975 2.80899 2.81278 Alpha virt. eigenvalues -- 2.82939 2.84363 2.87714 3.35118 3.39627 Alpha virt. eigenvalues -- 3.42168 3.70741 3.75271 3.90749 4.29045 Alpha virt. eigenvalues -- 4.40694 4.42346 4.58332 4.81626 4.82600 Alpha virt. eigenvalues -- 4.84455 4.89593 5.44763 5.59708 35.30016 Alpha virt. eigenvalues -- 49.78574 49.92426 96.20172 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.552285 0.094702 -0.062805 0.013836 2 O 0.094702 8.168131 0.137519 -0.028592 3 N -0.062805 0.137519 6.537157 0.168794 4 O 0.013836 -0.028592 0.168794 8.095518 Mulliken atomic charges: 1 1 Na 0.401982 2 O -0.371760 3 N 0.219335 4 O -0.249556 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.401982 2 O -0.371760 3 N 0.219335 4 O -0.249556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 354.4657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8966 Y= -2.2612 Z= 0.0000 Tot= 3.6747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1108 YY= -26.3795 ZZ= -23.0870 XY= 0.8979 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2517 YY= -1.5204 ZZ= 1.7721 XY= 0.8979 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7648 YYY= -6.8557 ZZZ= 0.0000 XYY= -0.3865 XXY= 1.9132 XXZ= 0.0000 XZZ= 2.5750 YZZ= 2.0708 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.1810 YYYY= -292.7153 ZZZZ= -38.7817 XXXY= -79.6580 XXXZ= 0.0000 YYYX= -77.2627 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.2998 XXZZ= -39.3241 YYZZ= -52.1942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3913 N-N= 1.091569419201D+02 E-N=-1.092949823568D+03 KE= 3.664135091727D+02 Symmetry A' KE= 3.458710056598D+02 Symmetry A" KE= 2.054250351287D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.022113098 -0.001098192 -0.000038350 2 8 -0.023053147 0.075837717 0.002648311 3 7 -0.008069232 -0.125581091 -0.004385388 4 8 0.009009281 0.050841566 0.001775427 ------------------------------------------------------------------- Cartesian Forces: Max 0.125581091 RMS 0.045920362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070809904 RMS 0.042545104 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.13012 R2 0.00000 0.52948 R3 0.00000 0.00000 1.06448 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.03983 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 0 Eigenvalues --- 0.03983 0.03983 0.13012 0.25000 0.52948 Eigenvalues --- 1.06448 RFO step: Lambda=-5.01313727D-02 EMin= 3.98275128D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.11725548 RMS(Int)= 0.04006114 Iteration 2 RMS(Cart)= 0.06352536 RMS(Int)= 0.00271044 Iteration 3 RMS(Cart)= 0.00230516 RMS(Int)= 0.00000042 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.02211 0.00000 0.05536 0.05536 3.94820 R2 2.57003 -0.07081 0.00000 -0.05513 -0.05513 2.51490 R3 2.26162 0.04495 0.00000 0.01820 0.01820 2.27982 A1 1.91114 0.00427 0.00000 0.00643 0.00643 1.91756 A2 3.14159 -0.05761 0.00000 -0.28900 -0.28900 2.85259 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070810 0.000450 NO RMS Force 0.042545 0.000300 NO Maximum Displacement 0.295483 0.001800 NO RMS Displacement 0.177994 0.001200 NO Predicted change in Energy=-1.977445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.479353 -0.426299 0.003462 2 8 0 4.393348 -0.543471 -0.000630 3 7 0 3.871535 0.680041 0.042096 4 8 0 3.734411 1.877923 0.083927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.089297 0.000000 3 N 2.833054 1.330825 0.000000 4 O 3.584776 2.510875 1.206430 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.830253 -0.053803 0.000000 2 8 0 0.000000 0.953836 0.000000 3 7 0 -0.999847 0.075541 0.000000 4 8 0 -1.641732 -0.945956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3993229 3.6539419 3.0988700 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.9805125453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -367.380218440 A.U. after 16 cycles Convg = 0.3489D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.017221488 -0.000027798 -0.000000971 2 8 0.053182931 0.073093831 0.002552493 3 7 -0.171411899 -0.081333286 -0.002840221 4 8 0.101007479 0.008267253 0.000288699 ------------------------------------------------------------------- Cartesian Forces: Max 0.171411899 RMS 0.067546514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.230956345 RMS 0.095946457 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.67D-02 DEPred=-1.98D-02 R= 2.87D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 2.87D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12050 R2 0.04016 0.35935 R3 -0.02952 0.13106 0.94941 A1 -0.00206 0.00843 -0.00576 0.24955 A2 -0.00353 0.05542 -0.13780 0.00216 -0.61968 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.63630 0.03983 0.11124 0.24883 0.34810 Eigenvalues --- 0.98726 RFO step: Lambda=-7.09237952D-01 EMin=-6.36297591D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.12688145 RMS(Int)= 0.12373113 Iteration 2 RMS(Cart)= 0.13500598 RMS(Int)= 0.04330776 Iteration 3 RMS(Cart)= 0.07393490 RMS(Int)= 0.00337334 Iteration 4 RMS(Cart)= 0.00262866 RMS(Int)= 0.00000059 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94820 0.01719 0.00000 0.00768 0.00768 3.95588 R2 2.51490 -0.03964 0.00000 0.00693 0.00693 2.52183 R3 2.27982 -0.00326 0.00000 -0.03887 -0.03887 2.24096 A1 1.91756 0.00398 0.00000 0.00285 0.00285 1.92041 A2 2.85259 -0.23096 0.00000 -0.50292 -0.50292 2.34967 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.230956 0.000450 NO RMS Force 0.095946 0.000300 NO Maximum Displacement 0.569504 0.001800 NO RMS Displacement 0.332705 0.001200 NO Predicted change in Energy=-1.966871D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.407710 -0.233517 0.010194 2 8 0 4.338560 -0.550790 -0.000886 3 7 0 3.696597 0.618436 0.039944 4 8 0 4.035779 1.754066 0.079602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.093362 0.000000 3 N 2.841978 1.334494 0.000000 4 O 3.095377 2.326052 1.185863 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.683628 -0.242723 0.000000 2 8 0 0.000000 1.001287 0.000000 3 7 0 -1.112708 0.264569 0.000000 4 8 0 -1.341369 -0.899040 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3644309 4.5261134 3.5454926 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 113.3824805759 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.483379333 A.U. after 13 cycles Convg = 0.2714D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.005427990 0.004592956 0.000160390 2 8 0.023609025 0.056352418 0.001967870 3 7 -0.102490527 -0.067987630 -0.002374180 4 8 0.073453511 0.007042256 0.000245921 ------------------------------------------------------------------- Cartesian Forces: Max 0.102490527 RMS 0.045059935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.153156238 RMS 0.065885002 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.03D-01 DEPred=-1.97D-01 R= 5.24D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 5.24D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12365 R2 0.03935 0.36499 R3 -0.03718 0.12498 0.97994 A1 0.00310 0.00838 -0.02021 0.25831 A2 -0.01676 -0.00370 -0.01306 -0.03427 0.15520 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.10667 0.15115 0.26650 0.35183 Eigenvalues --- 1.00595 RFO step: Lambda=-1.17039398D-02 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.55390. Iteration 1 RMS(Cart)= 0.23242446 RMS(Int)= 0.05858035 Iteration 2 RMS(Cart)= 0.11226140 RMS(Int)= 0.00687673 Iteration 3 RMS(Cart)= 0.00527751 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.89D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95588 0.00608 0.00426 0.04286 0.04711 4.00299 R2 2.52183 -0.03951 0.00384 -0.13445 -0.13061 2.39121 R3 2.24096 0.02774 -0.02153 0.06962 0.04809 2.28905 A1 1.92041 -0.01486 0.00158 -0.09222 -0.09064 1.82977 A2 2.34967 -0.15316 -0.27857 -0.04114 -0.31970 2.02996 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.153156 0.000450 NO RMS Force 0.065885 0.000300 NO Maximum Displacement 0.527990 0.001800 NO RMS Displacement 0.336954 0.001200 NO Predicted change in Energy=-4.534765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.294947 -0.014438 0.017844 2 8 0 4.241628 -0.534737 -0.000325 3 7 0 3.626892 0.570607 0.038274 4 8 0 4.315180 1.566762 0.073061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.118292 0.000000 3 N 2.731523 1.265376 0.000000 4 O 2.534309 2.104067 1.211312 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.467472 -0.477968 0.000000 2 8 0 0.000000 1.049674 0.000000 3 7 0 -1.106607 0.435998 0.000000 4 8 0 -1.049492 -0.773966 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2207367 5.8659537 4.2341465 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 119.2551308053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.519764919 A.U. after 12 cycles Convg = 0.2124D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000226178 0.007671670 0.000267901 2 8 -0.002406606 -0.016974802 -0.000592773 3 7 -0.026469683 -0.022347848 -0.000780404 4 8 0.029102466 0.031650980 0.001105277 ------------------------------------------------------------------- Cartesian Forces: Max 0.031650980 RMS 0.016842169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042602326 RMS 0.022170518 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.64D-02 DEPred=-4.53D-02 R= 8.02D-01 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.4270D+00 1.0900D+00 Trust test= 8.02D-01 RLast= 3.63D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12338 R2 0.04181 0.34303 R3 -0.04446 0.19788 0.93215 A1 0.00691 -0.03009 -0.00336 0.25420 A2 -0.02137 0.04935 0.10026 -0.10654 0.45838 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.10451 0.20420 0.29950 0.48584 Eigenvalues --- 1.01707 RFO step: Lambda=-5.54272332D-03 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.10984. Iteration 1 RMS(Cart)= 0.16034317 RMS(Int)= 0.00661006 Iteration 2 RMS(Cart)= 0.01196574 RMS(Int)= 0.00003092 Iteration 3 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.31D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00299 0.00166 0.00517 0.01877 0.02394 4.02694 R2 2.39121 0.00686 -0.01435 0.00579 -0.00856 2.38266 R3 2.28905 0.04260 0.00528 0.04726 0.05254 2.34159 A1 1.82977 -0.02997 -0.00996 -0.12088 -0.13084 1.69893 A2 2.02996 -0.01363 -0.03511 -0.01869 -0.05381 1.97616 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042602 0.000450 NO RMS Force 0.022171 0.000300 NO Maximum Displacement 0.250574 0.001800 NO RMS Displacement 0.170573 0.001200 NO Predicted change in Energy=-3.870050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.207329 0.104030 0.021981 2 8 0 4.186953 -0.573114 -0.001665 3 7 0 3.636585 0.560582 0.037924 4 8 0 4.447778 1.496696 0.070614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.130963 0.000000 3 N 2.611019 1.260848 0.000000 4 O 2.244528 2.087430 1.239117 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.336384 -0.543695 0.000000 2 8 0 0.000000 1.116149 0.000000 3 7 0 -1.075087 0.457418 0.000000 4 8 0 -0.896826 -0.768809 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5831669 6.7809663 4.6286906 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.8486045219 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.524137284 A.U. after 11 cycles Convg = 0.2742D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.005726565 0.003091692 0.000107964 2 8 -0.013444475 -0.020450519 -0.000714148 3 7 0.000798179 -0.010309082 -0.000360001 4 8 0.006919731 0.027667909 0.000966185 ------------------------------------------------------------------- Cartesian Forces: Max 0.027667909 RMS 0.011413532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030181524 RMS 0.017177729 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.37D-03 DEPred=-3.87D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.8332D+00 4.5912D-01 Trust test= 1.13D+00 RLast= 1.53D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12643 R2 0.04927 0.34955 R3 -0.05643 0.14462 0.73153 A1 0.02462 0.02891 0.10391 0.23062 A2 0.02165 0.13764 0.09505 0.02144 0.84277 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.09516 0.21848 0.30058 0.69907 Eigenvalues --- 0.96760 RFO step: Lambda=-2.58289031D-03 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.02909. Iteration 1 RMS(Cart)= 0.03623256 RMS(Int)= 0.00045004 Iteration 2 RMS(Cart)= 0.00068429 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.83D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02694 0.00641 0.00070 0.06963 0.07033 4.09726 R2 2.38266 0.01226 -0.00025 -0.00027 -0.00052 2.38214 R3 2.34159 0.02546 0.00153 0.04048 0.04201 2.38360 A1 1.69893 -0.00445 -0.00381 -0.04052 -0.04433 1.65461 A2 1.97616 0.03018 -0.00157 0.03237 0.03080 2.00696 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030182 0.000450 NO RMS Force 0.017178 0.000300 NO Maximum Displacement 0.048711 0.001800 NO RMS Displacement 0.036544 0.001200 NO Predicted change in Energy=-1.359122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.205907 0.124541 0.022697 2 8 0 4.161177 -0.596181 -0.002471 3 7 0 3.643849 0.552650 0.037647 4 8 0 4.467713 1.507184 0.070980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.168178 0.000000 3 N 2.597622 1.260575 0.000000 4 O 2.221564 2.126853 1.261348 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.321654 -0.567736 0.000000 2 8 0 0.000000 1.151051 0.000000 3 7 0 -1.060117 0.468994 0.000000 4 8 0 -0.889671 -0.780784 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9847656 6.8459925 4.5960689 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.0513065813 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.525705733 A.U. after 10 cycles Convg = 0.3029D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.003898596 0.001430323 0.000049948 2 8 -0.005730262 -0.005651236 -0.000197346 3 7 0.004296132 0.002032158 0.000070965 4 8 -0.002464467 0.002188756 0.000076433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730262 RMS 0.003102690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007862948 RMS 0.003845894 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.57D-03 DEPred=-1.36D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 9.81D-02 DXNew= 1.8332D+00 2.9432D-01 Trust test= 1.15D+00 RLast= 9.81D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11939 R2 0.03151 0.32963 R3 -0.09432 0.13248 0.81342 A1 0.03981 0.02273 0.08425 0.23759 A2 -0.01296 0.08308 0.05452 -0.00035 0.68070 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.07994 0.23706 0.30337 0.66671 Eigenvalues --- 0.89364 RFO step: Lambda=-1.55727320D-04 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.28541. Iteration 1 RMS(Cart)= 0.01438960 RMS(Int)= 0.00005987 Iteration 2 RMS(Cart)= 0.00006854 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.05D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09726 0.00415 0.02007 0.02853 0.04860 4.14586 R2 2.38214 0.00310 -0.00015 0.00008 -0.00007 2.38207 R3 2.38360 0.00005 0.01199 -0.00553 0.00646 2.39006 A1 1.65461 -0.00023 -0.01265 0.00023 -0.01242 1.64219 A2 2.00696 0.00786 0.00879 0.00342 0.01221 2.01917 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007863 0.000450 NO RMS Force 0.003846 0.000300 NO Maximum Displacement 0.023606 0.001800 NO RMS Displacement 0.014387 0.001200 NO Predicted change in Energy=-1.378402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.216685 0.129349 0.022865 2 8 0 4.148685 -0.602705 -0.002699 3 7 0 3.644134 0.551746 0.037616 4 8 0 4.469142 1.509803 0.071072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.193896 0.000000 3 N 2.607039 1.260537 0.000000 4 O 2.227528 2.137949 1.264765 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.011444 -1.447354 0.000000 2 8 0 -1.061073 0.479161 0.000000 3 7 0 0.000000 1.159660 0.000000 4 8 0 1.076808 0.496248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8304626 6.7754847 4.5476234 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.5413379887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.525881749 A.U. after 12 cycles Convg = 0.3383D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.001538651 0.001080700 0.000037739 2 8 -0.001888711 -0.001174212 -0.000041004 3 7 0.002646505 0.003548545 0.000123918 4 8 -0.002296445 -0.003455033 -0.000120652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548545 RMS 0.001943396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004117393 RMS 0.002086319 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.76D-04 DEPred=-1.38D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 5.20D-02 DXNew= 1.8332D+00 1.5609D-01 Trust test= 1.28D+00 RLast= 5.20D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08374 R2 0.01777 0.34575 R3 -0.06800 0.19773 0.96887 A1 0.06473 0.04913 0.13892 0.24017 A2 -0.03940 0.13485 0.24171 0.06547 0.84120 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.04237 0.23728 0.29410 0.65774 Eigenvalues --- 1.24825 RFO step: Lambda=-1.34209592D-04 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.51090. Iteration 1 RMS(Cart)= 0.02799503 RMS(Int)= 0.00020628 Iteration 2 RMS(Cart)= 0.00033446 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14586 0.00181 0.02483 0.03202 0.05685 4.20271 R2 2.38207 -0.00005 -0.00004 -0.00232 -0.00236 2.37971 R3 2.39006 -0.00412 0.00330 0.00020 0.00350 2.39356 A1 1.64219 -0.00209 -0.00635 -0.02085 -0.02720 1.61499 A2 2.01917 -0.00123 0.00624 -0.00331 0.00293 2.02209 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.038929 0.001800 NO RMS Displacement 0.028218 0.001200 NO Predicted change in Energy=-4.513891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.218147 0.149950 0.023585 2 8 0 4.128578 -0.611020 -0.002989 3 7 0 3.645582 0.551252 0.037598 4 8 0 4.486339 1.498012 0.070660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.223978 0.000000 3 N 2.603715 1.259290 0.000000 4 O 2.195141 2.140428 1.266618 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.004716 -1.445760 0.000000 2 8 0 1.073388 0.499431 0.000000 3 7 0 0.000000 1.157951 0.000000 4 8 0 -1.066904 0.475282 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7984460 6.7915451 4.5513749 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.5533082451 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349460. SCF Done: E(RB3LYP) = -367.525887839 A.U. after 12 cycles Convg = 0.3834D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.001401761 -0.001117179 -0.000039013 2 8 0.000546770 0.000783267 0.000027352 3 7 0.001767540 0.002988768 0.000104370 4 8 -0.003716072 -0.002654857 -0.000092710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716072 RMS 0.001757404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006419788 RMS 0.003390686 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.09D-06 DEPred=-4.51D-05 R= 1.35D-01 Trust test= 1.35D-01 RLast= 6.32D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.05232 R2 0.00699 0.32318 R3 -0.02728 0.14366 0.82559 A1 0.06611 0.05399 0.03704 0.45966 A2 -0.06466 0.07577 0.11768 0.07944 0.66152 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 0 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03162 0.03983 0.27291 0.45453 0.61708 Eigenvalues --- 0.94612 RFO step: Lambda=-6.70566802D-05 EMin= 3.16192976D-02 Quartic linear search produced a step of -0.47535. Iteration 1 RMS(Cart)= 0.01810994 RMS(Int)= 0.00006586 Iteration 2 RMS(Cart)= 0.00006062 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.42D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20271 0.00094 -0.02702 0.02812 0.00110 4.20381 R2 2.37971 0.00105 0.00112 0.00227 0.00339 2.38310 R3 2.39356 -0.00446 -0.00166 -0.00532 -0.00698 2.38658 A1 1.61499 0.00642 0.01293 0.00049 0.01342 1.62841 A2 2.02209 0.00244 -0.00139 0.00442 0.00303 2.02513 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.025915 0.001800 NO RMS Displacement 0.018083 0.001200 NO Predicted change in Energy=-6.470301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.229358 0.138020 0.023168 2 8 0 4.133706 -0.607784 -0.002876 3 7 0 3.642957 0.553185 0.037666 4 8 0 4.472626 1.504773 0.070896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.224559 0.000000 3 N 2.619550 1.261082 0.000000 4 O 2.226297 2.140843 1.262923 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.001347 -1.457476 0.000000 2 8 0 -1.069495 0.493862 0.000000 3 7 0 0.000000 1.162074 0.000000 4 8 0 1.071347 0.493351 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7878244 6.6928977 4.5057249 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.1882883034 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349464. SCF Done: E(RB3LYP) = -367.525939202 A.U. after 12 cycles Convg = 0.2910D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000637890 0.000204270 0.000007133 2 8 0.000804347 0.001543970 0.000053917 3 7 0.000308317 0.001153227 0.000040272 4 8 -0.000474774 -0.002901467 -0.000101321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901467 RMS 0.001063140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003697422 RMS 0.002062477 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.14D-05 DEPred=-6.47D-05 R= 7.94D-01 SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.8332D+00 4.7499D-02 Trust test= 7.94D-01 RLast= 1.58D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06703 R2 0.04685 0.36374 R3 0.04928 0.14917 0.68302 A1 0.11399 0.14239 0.15498 0.58318 A2 0.01658 0.14798 0.05771 0.25651 0.84868 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 0 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03938 0.03983 0.27386 0.40200 0.69022 Eigenvalues --- 1.14020 RFO step: Lambda=-2.16760319D-05 EMin= 3.93839272D-02 Quartic linear search produced a step of -0.15883. Iteration 1 RMS(Cart)= 0.00362014 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.43D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20381 -0.00053 -0.00017 -0.00550 -0.00568 4.19813 R2 2.38310 -0.00155 -0.00054 -0.00055 -0.00108 2.38202 R3 2.38658 -0.00250 0.00111 -0.00391 -0.00280 2.38378 A1 1.62841 -0.00171 -0.00213 0.00300 0.00087 1.62927 A2 2.02513 -0.00370 -0.00048 -0.00367 -0.00415 2.02098 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003697 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.005963 0.001800 NO RMS Displacement 0.003619 0.001200 NO Predicted change in Energy=-1.280686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.227179 0.139255 0.023211 2 8 0 4.134613 -0.606263 -0.002823 3 7 0 3.642682 0.553584 0.037680 4 8 0 4.474172 1.501618 0.070786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.221555 0.000000 3 N 2.617537 1.260508 0.000000 4 O 2.220660 2.136324 1.261444 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000183 -1.455326 0.000000 2 8 0 -1.068036 0.492749 0.000000 3 7 0 0.000000 1.162211 0.000000 4 8 0 1.068287 0.491389 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8462213 6.7095965 4.5195262 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.3533280176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349464. SCF Done: E(RB3LYP) = -367.525952796 A.U. after 8 cycles Convg = 0.7272D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000152673 0.000015302 0.000000534 2 8 0.000064367 -0.000152735 -0.000005334 3 7 0.000411367 0.000477372 0.000016670 4 8 -0.000323062 -0.000339939 -0.000011871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477372 RMS 0.000236025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000468818 RMS 0.000233040 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.36D-05 DEPred=-1.28D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 7.69D-03 DXNew= 1.8332D+00 2.3080D-02 Trust test= 1.06D+00 RLast= 7.69D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06697 R2 0.03994 0.37908 R3 0.02897 0.15280 0.60153 A1 0.10773 0.12836 0.10923 0.56642 A2 -0.00418 0.16508 0.02760 0.20903 0.88917 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 1 1 0 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03983 0.04052 0.26799 0.43816 0.66798 Eigenvalues --- 1.08852 RFO step: Lambda=-6.97411353D-07 EMin= 3.98275128D-02 Quartic linear search produced a step of 0.06507. Iteration 1 RMS(Cart)= 0.00070362 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.79D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19813 -0.00014 -0.00037 -0.00166 -0.00203 4.19610 R2 2.38202 0.00009 -0.00007 0.00095 0.00088 2.38289 R3 2.38378 -0.00047 -0.00018 -0.00070 -0.00088 2.38290 A1 1.62927 -0.00028 0.00006 -0.00016 -0.00011 1.62917 A2 2.02098 0.00004 -0.00027 0.00020 -0.00007 2.02091 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-4.021196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.226530 0.139152 0.023207 2 8 0 4.135107 -0.606374 -0.002827 3 7 0 3.642913 0.553866 0.037690 4 8 0 4.474095 1.501550 0.070783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.220481 0.000000 3 N 2.616730 1.260973 0.000000 4 O 2.220231 2.136276 1.260977 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000069 -1.454763 0.000000 2 8 0 1.068185 0.491868 0.000000 3 7 0 0.000000 1.161967 0.000000 4 8 0 -1.068091 0.491710 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8468323 6.7144518 4.5217938 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.3726968160 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7349464. SCF Done: E(RB3LYP) = -367.525953231 A.U. after 12 cycles Convg = 0.2992D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000050635 -0.000000477 -0.000000017 2 8 -0.000110586 0.000107518 0.000003755 3 7 0.000307790 -0.000057306 -0.000002001 4 8 -0.000146569 -0.000049736 -0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307790 RMS 0.000111187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000184494 RMS 0.000119184 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -4.35D-07 DEPred=-4.02D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.38D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.05589 R2 0.02581 0.43796 R3 -0.01151 0.07096 0.46298 A1 0.08717 0.08812 0.03786 0.53053 A2 0.01343 0.09971 0.12081 0.25754 0.95953 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03983 ITU= 0 1 1 0 1 1 1 Eigenvalues --- 0.03810 0.03983 0.35161 0.44960 0.47257 Eigenvalues --- 1.13501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.24381195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09261 -0.09261 Iteration 1 RMS(Cart)= 0.00030725 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.13D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.19610 -0.00005 -0.00019 -0.00053 -0.00072 4.19538 R2 2.38289 -0.00016 0.00008 -0.00041 -0.00033 2.38257 R3 2.38290 -0.00013 -0.00008 -0.00025 -0.00033 2.38257 A1 1.62917 -0.00007 -0.00001 -0.00007 -0.00008 1.62909 A2 2.02091 0.00018 -0.00001 0.00031 0.00030 2.02121 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-9.593415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2205 -DE/DX = 0.0 ! ! R2 R(2,3) 1.261 -DE/DX = -0.0002 ! ! R3 R(3,4) 1.261 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 93.3444 -DE/DX = -0.0001 ! ! A2 L(2,3,4,1,-1) 115.7895 -DE/DX = 0.0002 ! ! A3 L(2,3,4,1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 6.226530 0.139152 0.023207 2 8 0 4.135107 -0.606374 -0.002827 3 7 0 3.642913 0.553866 0.037690 4 8 0 4.474095 1.501550 0.070783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.220481 0.000000 3 N 2.616730 1.260973 0.000000 4 O 2.220231 2.136276 1.260977 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000069 -1.454763 0.000000 2 8 0 1.068185 0.491868 0.000000 3 7 0 0.000000 1.161967 0.000000 4 8 0 -1.068091 0.491710 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8468323 6.7144518 4.5217938 ********************************************************************** 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') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -38.47195 -19.10203 -19.10202 -14.42066 -2.23239 Alpha occ. eigenvalues -- -1.17341 -1.17022 -1.16827 -1.13537 -0.96574 Alpha occ. eigenvalues -- -0.58460 -0.45870 -0.43822 -0.43140 -0.27191 Alpha occ. eigenvalues -- -0.25349 -0.21337 Alpha virt. eigenvalues -- -0.06540 -0.02379 0.00274 0.00439 0.02436 Alpha virt. eigenvalues -- 0.04948 0.06368 0.06720 0.11319 0.29927 Alpha virt. eigenvalues -- 0.33950 0.34515 0.35115 0.35259 0.37420 Alpha virt. eigenvalues -- 0.37897 0.39592 0.50437 0.52159 0.64557 Alpha virt. eigenvalues -- 0.64854 0.65601 0.85585 0.87096 0.87784 Alpha virt. eigenvalues -- 0.88649 0.95537 1.04093 1.15531 1.42754 Alpha virt. eigenvalues -- 1.53156 1.80936 1.85277 1.87625 2.01573 Alpha virt. eigenvalues -- 2.36122 2.36907 2.84146 2.86381 2.89105 Alpha virt. eigenvalues -- 2.93030 3.01310 3.09816 3.28025 3.32450 Alpha virt. eigenvalues -- 3.45332 3.66671 3.76140 4.08914 4.37507 Alpha virt. eigenvalues -- 4.40427 4.47857 4.65638 4.83942 4.90117 Alpha virt. eigenvalues -- 4.95091 5.02320 5.41697 6.04451 35.28474 Alpha virt. eigenvalues -- 49.85192 49.89214 96.20434 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.215779 0.085915 0.003244 0.085916 2 O 0.085915 8.274684 0.168542 -0.128095 3 N 0.003244 0.168542 6.466714 0.168519 4 O 0.085916 -0.128095 0.168519 8.274745 Mulliken atomic charges: 1 1 Na 0.609147 2 O -0.401045 3 N 0.192982 4 O -0.401084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.609147 2 O -0.401045 3 N 0.192982 4 O -0.401084 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 241.8225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -7.3625 Z= 0.0000 Tot= 7.3625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2844 YY= -13.9630 ZZ= -20.5311 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6916 YY= 6.6298 ZZ= 0.0618 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -37.2483 ZZZ= 0.0000 XYY= -0.0012 XXY= -8.5339 XXZ= 0.0000 XZZ= -0.0002 YZZ= -5.7295 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6092 YYYY= -113.2832 ZZZZ= -19.1953 XXXY= -0.0052 XXXZ= 0.0000 YYYX= -0.0034 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5165 XXZZ= -20.2253 YYZZ= -23.5492 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0015 N-N= 1.203726968160D+02 E-N=-1.116865145665D+03 KE= 3.666050986289D+02 Symmetry A' KE= 3.461603447183D+02 Symmetry A" KE= 2.044475391053D+01 1|1|UNPC-CHWS-LAP20|FOpt|RB3LYP|6-311G(d)|N1Na1O2|CHC08|11-Mar-2011|0| |# opt b3lyp/6-311g(d) geom=connectivity||NaONO Optimisation||0,1|Na,6 .2265304581,0.1391516121,0.0232074809|O,4.1351074289,-0.6063739924,-0. 0028268451|N,3.6429134951,0.5538660892,0.0376896294|O,4.4740948279,1.5 01550451,0.0707834946||Version=IA32W-G09RevB.01|State=1-A'|HF=-367.525 9532|RMSD=2.992e-009|RMSF=1.112e-004|Dipole=2.8599712,-0.4590379,-0.01 603|Quadrupole=4.6800089,-4.7201181,0.0401092,-1.5498827,-0.0541231,-0 .1664338|PG=CS [SG(N1Na1O2)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 14:58:32 2011.