Entering Link 1 = C:\G09W\l1.exe PID= 1724. 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 01-Nov-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\Gaussian inputs\NNS_Opt.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; ---------------- NNS optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.71495 -0.31148 0. N -2.62295 -0.31148 0. S -0.91295 -0.31148 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 estimate D2E/DX2 ! ! R2 R(2,3) 1.71 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-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 7 0 -3.714951 -0.311475 0.000000 2 7 0 -2.622951 -0.311475 0.000000 3 16 0 -0.912951 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.092000 0.000000 3 S 2.802000 1.710000 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.749200 2 7 0 0.000000 0.000000 -0.657200 3 16 0 0.000000 0.000000 1.052800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.9928206 5.9928206 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 79.5566708022 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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=3238115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -507.711449564 A.U. after 14 cycles Convg = 0.6608D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -88.89462 -14.49950 -14.43885 -7.97670 -5.94637 Alpha occ. eigenvalues -- -5.93105 -5.93105 -1.18357 -0.83225 -0.55790 Alpha occ. eigenvalues -- -0.53025 -0.53025 -0.48440 -0.28215 -0.28215 Alpha virt. eigenvalues -- -0.06034 -0.06034 -0.04224 0.14595 0.17534 Alpha virt. eigenvalues -- 0.17534 0.31026 0.42594 0.49150 0.49150 Alpha virt. eigenvalues -- 0.60709 0.60709 0.64355 0.70753 0.75852 Alpha virt. eigenvalues -- 0.75860 0.83742 0.86572 0.86572 1.13898 Alpha virt. eigenvalues -- 1.19649 1.49259 1.49259 1.62121 1.62121 Alpha virt. eigenvalues -- 1.73179 1.73179 1.73364 2.11794 2.11794 Alpha virt. eigenvalues -- 2.46021 2.77930 2.77930 3.19130 3.48908 Alpha virt. eigenvalues -- 3.48908 3.86045 3.86045 4.23303 4.30870 Alpha virt. eigenvalues -- 7.57153 17.16790 17.16790 17.29157 34.90784 Alpha virt. eigenvalues -- 36.27575 188.67290 Condensed to atoms (all electrons): 1 2 3 1 N 6.622535 0.439615 -0.043118 2 N 0.439615 6.320152 0.252092 3 S -0.043118 0.252092 15.760135 Mulliken atomic charges: 1 1 N -0.019033 2 N -0.011858 3 S 0.030891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.019033 2 N -0.011858 3 S 0.030891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 204.6535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4638 Tot= 0.4638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4273 YY= -24.4273 ZZ= -23.8339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1978 YY= -0.1978 ZZ= 0.3956 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.4838 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3885 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3885 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8837 YYYY= -30.8837 ZZZZ= -221.9376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2946 XXZZ= -43.0572 YYZZ= -43.0572 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.955667080215D+01 E-N=-1.362086876385D+03 KE= 5.068555614518D+02 Symmetry A1 KE= 4.219883474644D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.243360699371D+01 Symmetry B2 KE= 4.243360699371D+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 7 -0.071060144 0.000000000 0.000000000 2 7 0.113725013 0.000000000 0.000000000 3 16 -0.042664869 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.113725013 RMS 0.046907964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071060144 RMS 0.041442234 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 A1 A2 R1 1.85037 R2 0.00000 0.34713 A1 0.00000 0.00000 0.01164 A2 0.00000 0.00000 0.00000 0.01164 ITU= 0 Eigenvalues --- 0.01164 0.01164 0.34713 1.85037 RFO step: Lambda=-7.84533107D-03 EMin= 1.16385343D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04342033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 0.07106 0.00000 0.03824 0.03824 2.10182 R2 3.23143 -0.04266 0.00000 -0.12019 -0.12019 3.11124 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071060 0.000450 NO RMS Force 0.041442 0.000300 NO Maximum Displacement 0.067380 0.001800 NO RMS Displacement 0.043420 0.001200 NO Predicted change in Energy=-3.985068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.707241 -0.311475 0.000000 2 7 0 -2.595005 -0.311475 0.000000 3 16 0 -0.948607 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.112236 0.000000 3 S 2.758634 1.646398 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.730793 2 7 0 0.000000 0.000000 -0.618557 3 16 0 0.000000 0.000000 1.027841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.2328532 6.2328532 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 80.7960927560 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 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=3238115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -507.717408943 A.U. after 13 cycles Convg = 0.5492D-08 -V/T = 2.0017 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 7 -0.023975028 0.000000000 0.000000000 2 7 0.048786069 0.000000000 0.000000000 3 16 -0.024811041 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048786069 RMS 0.019917804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024811041 RMS 0.017251012 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= -5.96D-03 DEPred=-3.99D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7838D-01 Trust test= 1.50D+00 RLast= 1.26D-01 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.76361 R2 0.16938 0.20244 A1 0.00000 0.00000 0.01164 A2 0.00000 0.00000 0.00000 0.01164 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.01164 0.18427 1.78178 RFO step: Lambda=-1.89373160D-04 EMin= 1.16385343D-02 Quartic linear search produced a step of 0.78971. Iteration 1 RMS(Cart)= 0.04213928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10182 0.02398 0.03020 -0.00683 0.02337 2.12519 R2 3.11124 -0.02481 -0.09492 -0.01799 -0.11290 2.99834 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024811 0.000450 NO RMS Force 0.017251 0.000300 NO Maximum Displacement 0.067477 0.001800 NO RMS Displacement 0.042139 0.001200 NO Predicted change in Energy=-2.036596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.695571 -0.311475 0.000000 2 7 0 -2.570967 -0.311475 0.000000 3 16 0 -0.984314 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.124604 0.000000 3 S 2.711257 1.586653 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.708411 2 7 0 0.000000 0.000000 -0.583807 3 16 0 0.000000 0.000000 1.002846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4961003 6.4961003 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 82.2706485465 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 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=3238115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -507.718939164 A.U. after 13 cycles Convg = 0.4019D-08 -V/T = 2.0016 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 7 -0.002210215 0.000000000 0.000000000 2 7 -0.003225042 0.000000000 0.000000000 3 16 0.005435257 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435257 RMS 0.002231790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005435257 RMS 0.002933729 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 1 2 3 DE= -1.53D-03 DEPred=-2.04D-03 R= 7.51D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 6.3636D-01 3.4589D-01 Trust test= 7.51D-01 RLast= 1.15D-01 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.66483 R2 0.15186 0.29934 A1 0.00000 0.00000 0.01164 A2 0.00000 0.00000 0.00000 0.01164 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.01164 0.28265 1.68151 RFO step: Lambda=-1.62125880D-05 EMin= 1.16385343D-02 Quartic linear search produced a step of -0.12142. Iteration 1 RMS(Cart)= 0.00642130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12519 0.00221 -0.00284 0.00282 -0.00002 2.12518 R2 2.99834 0.00544 0.01371 0.00203 0.01574 3.01408 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005435 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.010486 0.001800 NO RMS Displacement 0.006421 0.001200 NO Predicted change in Energy=-4.847236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.698341 -0.311475 0.000000 2 7 0 -2.573746 -0.311475 0.000000 3 16 0 -0.978765 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.124595 0.000000 3 S 2.719576 1.594981 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.712846 2 7 0 0.000000 0.000000 -0.588251 3 16 0 0.000000 0.000000 1.006730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4517372 6.4517372 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 82.0089330447 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) 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=3238115. SCF Done: E(RB3LYP) = -507.718981888 A.U. after 9 cycles Convg = 0.9440D-09 -V/T = 2.0017 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 7 -0.000939495 0.000000000 0.000000000 2 7 0.000887727 0.000000000 0.000000000 3 16 0.000051767 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939495 RMS 0.000431199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000939495 RMS 0.000470460 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.27D-05 DEPred=-4.85D-05 R= 8.81D-01 SS= 1.41D+00 RLast= 1.57D-02 DXNew= 6.3636D-01 4.7213D-02 Trust test= 8.81D-01 RLast= 1.57D-02 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.60502 R2 0.08253 0.34217 A1 0.00000 0.00000 0.01164 A2 0.00000 0.00000 0.00000 0.01164 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.01164 0.33680 1.61039 RFO step: Lambda=-5.42006495D-07 EMin= 1.16385343D-02 Quartic linear search produced a step of 0.00972. Iteration 1 RMS(Cart)= 0.00024175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12518 0.00094 0.00000 0.00058 0.00058 2.12576 R2 3.01408 0.00005 0.00015 -0.00014 0.00001 3.01409 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.749800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.698550 -0.311475 0.000000 2 7 0 -2.573646 -0.311475 0.000000 3 16 0 -0.978657 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.124904 0.000000 3 S 2.719893 1.594989 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.713087 2 7 0 0.000000 0.000000 -0.588183 3 16 0 0.000000 0.000000 1.006806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4504737 6.4504737 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 81.9998667789 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) 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=3238115. SCF Done: E(RB3LYP) = -507.718982221 A.U. after 8 cycles Convg = 0.1646D-08 -V/T = 2.0017 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 7 -0.000197533 0.000000000 0.000000000 2 7 0.000198564 0.000000000 0.000000000 3 16 -0.000001031 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198564 RMS 0.000093362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000197533 RMS 0.000098768 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 DE= -3.33D-07 DEPred=-2.75D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.85D-04 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.48851 R2 0.07419 0.34243 A1 0.00000 0.00000 0.01164 A2 0.00000 0.00000 0.00000 0.01164 ITU= 0 1 1 1 0 Eigenvalues --- 0.01164 0.01164 0.33765 1.49330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.21017620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26433 -0.26433 Iteration 1 RMS(Cart)= 0.00005790 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12576 0.00020 0.00015 0.00000 0.00016 2.12592 R2 3.01409 0.00000 0.00000 -0.00004 -0.00004 3.01405 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.287706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1249 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.595 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.698550 -0.311475 0.000000 2 7 0 -2.573646 -0.311475 0.000000 3 16 0 -0.978657 -0.311475 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.124904 0.000000 3 S 2.719893 1.594989 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.713087 2 7 0 0.000000 0.000000 -0.588183 3 16 0 0.000000 0.000000 1.006806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4504737 6.4504737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -88.89568 -14.49552 -14.42511 -7.98023 -5.94818 Alpha occ. eigenvalues -- -5.93517 -5.93517 -1.15547 -0.87188 -0.55060 Alpha occ. eigenvalues -- -0.51911 -0.51911 -0.47434 -0.28698 -0.28698 Alpha virt. eigenvalues -- -0.06200 -0.06200 -0.00227 0.15574 0.17088 Alpha virt. eigenvalues -- 0.17088 0.28821 0.43139 0.50950 0.50950 Alpha virt. eigenvalues -- 0.61836 0.61836 0.64778 0.69494 0.74728 Alpha virt. eigenvalues -- 0.74731 0.85346 0.85346 0.90784 1.12922 Alpha virt. eigenvalues -- 1.18389 1.49617 1.49617 1.64502 1.64502 Alpha virt. eigenvalues -- 1.71821 1.74434 1.74434 2.10769 2.10769 Alpha virt. eigenvalues -- 2.50551 2.76066 2.76066 3.22805 3.49649 Alpha virt. eigenvalues -- 3.49649 3.85596 3.85596 4.19413 4.39086 Alpha virt. eigenvalues -- 7.67442 17.16524 17.16524 17.33739 34.94665 Alpha virt. eigenvalues -- 36.08768 188.78385 Condensed to atoms (all electrons): 1 2 3 1 N 6.698863 0.410154 -0.059196 2 N 0.410154 6.305707 0.311458 3 S -0.059196 0.311458 15.670598 Mulliken atomic charges: 1 1 N -0.049821 2 N -0.027319 3 S 0.077140 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.049821 2 N -0.027319 3 S 0.077140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 193.9073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1353 Tot= 0.1353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0322 YY= -24.0322 ZZ= -24.5441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1706 YY= 0.1706 ZZ= -0.3413 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.7393 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3986 YYYY= -29.3986 ZZZZ= -212.3703 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7995 XXZZ= -40.4895 YYZZ= -40.4895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.199986677889D+01 E-N=-1.367034834441D+03 KE= 5.068681346675D+02 Symmetry A1 KE= 4.219937249925D+02 Symmetry A2 KE= 9.106541923744D-51 Symmetry B1 KE= 4.243720483748D+01 Symmetry B2 KE= 4.243720483748D+01 1|1|UNPC-CHWS-280|FOpt|RB3LYP|6-311G(d)|N2S1|MW1008|01-Nov-2011|0||# o pt b3lyp/6-311g(d) geom=connectivity||NNS optimisation||0,1|N,-3.69854 9785,-0.31147541,0.|N,-2.5736457289,-0.31147541,0.|S,-0.9786569161,-0. 31147541,0.||Version=IA32W-G09RevB.01|State=1-SG|HF=-507.7189822|RMSD= 1.646e-009|RMSF=9.336e-005|Dipole=0.0532352,0.,0.|Quadrupole=-0.253719 3,0.1268597,0.1268597,0.,0.,0.|PG=C*V [C*(N1N1S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:10:51 2011.