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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Inorganic\NH3\NH3_631GDP_OPT2.chk ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; ----------------------- NH3 6-31G(dp) ultrafine ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.11908 H 0. 1.38115 -0.4661 H -1.19611 -0.69057 -0.4661 H 1.19611 -0.69057 -0.4661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.766 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.766 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7659 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.9055 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 0.000000 0.000000 0.119084 2 1 0 0.000000 1.381145 -0.466097 3 1 0 -1.196107 -0.690573 -0.466097 4 1 0 1.196107 -0.690573 -0.466097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.392215 0.000000 4 H 1.500000 2.392215 2.392213 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.175554 0.000000 2 1 0 -1.381146 -0.409626 0.000000 3 1 0 0.690573 -0.409628 1.196107 4 1 0 0.690573 -0.409628 -1.196107 --------------------------------------------------------------------- Rotational constants (GHZ): 135.3005970 135.3004489 87.6257910 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.0721053040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') 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') 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=1079622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3367398366 A.U. after 10 cycles Convg = 0.5881D-08 -V/T = 2.0237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.42189 -0.73484 -0.35980 -0.35980 -0.27018 Alpha virt. eigenvalues -- -0.06704 -0.00028 -0.00028 0.64334 0.72744 Alpha virt. eigenvalues -- 0.72744 0.73036 0.81385 0.81385 0.99131 Alpha virt. eigenvalues -- 1.58100 1.58100 1.61370 1.61370 1.64016 Alpha virt. eigenvalues -- 1.99923 2.07875 2.07875 2.21384 2.22330 Alpha virt. eigenvalues -- 2.22330 2.58410 2.86786 2.86786 3.48205 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.828541 0.200946 0.200946 0.200946 2 H 0.200946 0.664595 -0.004666 -0.004666 3 H 0.200946 -0.004666 0.664595 -0.004666 4 H 0.200946 -0.004666 -0.004666 0.664595 Mulliken atomic charges: 1 1 N -0.431378 2 H 0.143793 3 H 0.143793 4 H 0.143793 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 39.7916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.3545 Z= 0.0000 Tot= 1.3545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5642 YY= -9.4513 ZZ= -6.5642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9624 YY= -1.9247 ZZ= 0.9624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0645 YYY= 0.0283 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9638 XXZ= 0.0000 XZZ= 2.0645 YZZ= -0.9638 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.4537 YYYY= -13.3711 ZZZZ= -19.4537 XXXY= 1.0562 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.6910 XXZZ= -6.4846 YYZZ= -5.6909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0562 N-N= 8.072105303967D+00 E-N=-1.471082058437D+02 KE= 5.503003850318D+01 Symmetry A' KE= 5.293409566393D+01 Symmetry A" KE= 2.095942839246D+00 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 0.000000000 0.000000147 -0.074597310 2 1 0.000000000 -0.096216355 0.024865768 3 1 0.083325638 0.048108104 0.024865771 4 1 -0.083325638 0.048108104 0.024865771 ------------------------------------------------------------------- Cartesian Forces: Max 0.096216355 RMS 0.054154384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098293194 RMS 0.066641397 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 0.11333 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11333 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.06287 0.11333 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.29058494D-01 EMin= 6.28734927D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.12547165 RMS(Int)= 0.00241207 Iteration 2 RMS(Cart)= 0.00202636 RMS(Int)= 0.00103521 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00103519 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103519 ClnCor: largest displacement from symmetrization is 1.82D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.09829 0.00000 -0.16923 -0.16930 2.66529 R2 2.83459 -0.09829 0.00000 -0.16923 -0.16393 2.67066 R3 2.83459 -0.09829 0.00000 -0.16923 -0.16393 2.67066 A1 1.84596 -0.00588 0.00000 -0.02270 -0.03083 1.81514 A2 1.84596 -0.02543 0.00000 -0.04201 -0.03083 1.81514 A3 1.84596 -0.02543 0.00000 -0.04201 -0.04441 1.80155 D1 -1.95312 0.02784 0.00000 0.06053 0.06220 -1.89092 Item Value Threshold Converged? Maximum Force 0.098293 0.000450 NO RMS Force 0.066641 0.000300 NO Maximum Displacement 0.185864 0.001800 NO RMS Displacement 0.121909 0.001200 NO Predicted change in Energy=-4.770914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.002069 0.123713 2 1 0 0.000000 1.282790 -0.467059 3 1 0 -1.107721 -0.646952 -0.467059 4 1 0 1.107721 -0.646952 -0.467059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.410411 0.000000 3 H 1.413254 2.225073 0.000000 4 H 1.413254 2.225073 2.215442 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.177240 0.000000 2 1 0 -1.286433 -0.400989 0.000000 3 1 0 0.643217 -0.419846 1.107721 4 1 0 0.643217 -0.419846 -1.107721 --------------------------------------------------------------------- Rotational constants (GHZ): 151.2613140 149.9658838 101.5745001 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5830085311 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1079622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3898220293 A.U. after 11 cycles Convg = 0.2107D-08 -V/T = 2.0232 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 0.000000000 -0.001627272 -0.091653227 2 1 0.000000000 -0.096755960 0.030326923 3 1 0.083141144 0.049191616 0.030663152 4 1 -0.083141144 0.049191616 0.030663152 ------------------------------------------------------------------- Cartesian Forces: Max 0.096755960 RMS 0.057176181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100575351 RMS 0.067355075 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= -5.31D-02 DEPred=-4.77D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0074D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06429 R2 -0.04793 0.06646 R3 -0.04793 -0.04687 0.06646 A1 -0.01205 -0.01176 -0.01176 0.15702 A2 0.00694 0.00734 0.00734 0.00103 0.13523 A3 0.01243 0.01302 0.01302 0.00200 -0.03898 D1 -0.03484 -0.03505 -0.03505 -0.00734 0.04776 A3 D1 A3 0.09860 D1 0.07586 -0.09956 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10445 0.00429 0.11332 0.11333 0.13053 Eigenvalues --- 0.16000 RFO step: Lambda=-1.91092816D-01 EMin=-1.04448429D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.10750146 RMS(Int)= 0.05826273 Iteration 2 RMS(Cart)= 0.05702428 RMS(Int)= 0.00237602 Iteration 3 RMS(Cart)= 0.00017035 RMS(Int)= 0.00236738 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00236738 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00236738 ClnCor: largest displacement from symmetrization is 4.58D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66529 -0.10056 0.00000 -0.28661 -0.28662 2.37867 R2 2.67066 -0.10058 0.00000 -0.28389 -0.28526 2.38540 R3 2.67066 -0.10058 0.00000 -0.28389 -0.28526 2.38540 A1 1.81514 -0.00636 0.00000 0.04549 0.04301 1.85815 A2 1.81514 -0.02235 0.00000 0.04822 0.04301 1.85815 A3 1.80155 -0.02053 0.00000 0.08211 0.08095 1.88251 D1 -1.89092 0.02126 0.00000 -0.09311 -0.09764 -1.98856 Item Value Threshold Converged? Maximum Force 0.100575 0.000450 NO RMS Force 0.067355 0.000300 NO Maximum Displacement 0.229388 0.001800 NO RMS Displacement 0.158932 0.001200 NO Predicted change in Energy=-8.925784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.005344 0.033402 2 1 0 0.000000 1.161403 -0.438963 3 1 0 -1.020312 -0.581417 -0.436175 4 1 0 1.020312 -0.581417 -0.436175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.258740 0.000000 3 H 1.262299 2.019522 0.000000 4 H 1.262299 2.019522 2.040624 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.141159 0.000000 2 1 0 -1.161799 -0.343248 0.000000 3 1 0 0.580900 -0.322434 1.020312 4 1 0 0.580900 -0.322434 -1.020312 --------------------------------------------------------------------- Rotational constants (GHZ): 195.0269825 190.7964824 122.0936963 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5952359858 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4704538125 A.U. after 11 cycles Convg = 0.2483D-08 -V/T = 2.0212 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 0.000000000 0.002349623 -0.071046375 2 1 0.000000000 -0.093801480 0.024266742 3 1 0.083127998 0.045725929 0.023389816 4 1 -0.083127998 0.045725929 0.023389816 ------------------------------------------------------------------- Cartesian Forces: Max 0.093801480 RMS 0.052865487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096760952 RMS 0.064576282 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= -8.06D-02 DEPred=-8.93D-02 R= 9.03D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5434D+00 Trust test= 9.03D-01 RLast= 5.14D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08131 R2 -0.03244 0.08061 R3 -0.03244 -0.03272 0.08061 A1 0.00720 0.00602 0.00602 0.18032 A2 0.00704 0.00674 0.00674 -0.00301 0.14655 A3 0.00178 0.00300 0.00300 -0.01198 -0.03380 D1 0.00479 0.00247 0.00247 0.04611 0.02447 A3 D1 A3 0.10769 D1 0.04016 0.04157 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.01752 0.11333 0.11342 0.13561 Eigenvalues --- 0.16594 RFO step: Lambda=-1.62178518D-01 EMin= 2.17560802D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.15598145 RMS(Int)= 0.18980559 Iteration 2 RMS(Cart)= 0.11955709 RMS(Int)= 0.05890773 Iteration 3 RMS(Cart)= 0.05492183 RMS(Int)= 0.00323339 Iteration 4 RMS(Cart)= 0.00002618 RMS(Int)= 0.00323325 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00323325 ClnCor: largest displacement from symmetrization is 1.30D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37867 -0.09605 0.00000 -0.48347 -0.48352 1.89515 R2 2.38540 -0.09676 0.00000 -0.48638 -0.48251 1.90288 R3 2.38540 -0.09676 0.00000 -0.48638 -0.48251 1.90288 A1 1.85815 -0.00302 0.00000 -0.03032 -0.04266 1.81549 A2 1.85815 -0.01754 0.00000 -0.05283 -0.04266 1.81549 A3 1.88251 -0.02114 0.00000 -0.09644 -0.10004 1.78247 D1 -1.98856 0.02181 0.00000 0.10538 0.10356 -1.88500 Item Value Threshold Converged? Maximum Force 0.096761 0.000450 NO RMS Force 0.064576 0.000300 NO Maximum Displacement 0.470960 0.001800 NO RMS Displacement 0.322133 0.001200 NO Predicted change in Energy=-1.387129D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.003753 -0.000175 2 1 0 0.000000 0.912182 -0.425035 3 1 0 -0.783264 -0.464597 -0.425759 4 1 0 0.783264 -0.464597 -0.425759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002871 0.000000 3 H 1.006963 1.583990 0.000000 4 H 1.006963 1.583990 1.566528 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.127634 0.000000 2 1 0 -0.917617 -0.277002 0.000000 3 1 0 0.458808 -0.308218 0.783264 4 1 0 0.458808 -0.308218 -0.783264 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6910905 293.2022698 201.3034934 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0568457730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5568287598 A.U. after 11 cycles Convg = 0.2273D-09 -V/T = 2.0078 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 0.000000000 -0.005770917 0.005982327 2 1 0.000000000 0.015288842 -0.003810982 3 1 -0.012621860 -0.004758963 -0.001085673 4 1 0.012621860 -0.004758963 -0.001085673 ------------------------------------------------------------------- Cartesian Forces: Max 0.015288842 RMS 0.007547845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015463548 RMS 0.009710836 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= -8.64D-02 DEPred=-1.39D-01 R= 6.23D-01 SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5523D+00 Trust test= 6.23D-01 RLast= 8.51D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15077 R2 0.03569 0.14742 R3 0.03569 0.03410 0.14742 A1 0.00227 0.00129 0.00129 0.17107 A2 0.01455 0.01419 0.01419 -0.01126 0.14117 A3 0.01643 0.01744 0.01744 -0.01860 -0.03670 D1 -0.01756 -0.01935 -0.01935 0.03926 0.01527 A3 D1 A3 0.10755 D1 0.03054 0.04133 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.11333 0.11339 0.12853 0.16445 Eigenvalues --- 0.23228 RFO step: Lambda=-2.11112375D-03 EMin= 6.42499823D-03 Quartic linear search produced a step of -0.06541. Iteration 1 RMS(Cart)= 0.09027792 RMS(Int)= 0.05120616 Iteration 2 RMS(Cart)= 0.02942171 RMS(Int)= 0.02703890 Iteration 3 RMS(Cart)= 0.00223150 RMS(Int)= 0.02692948 Iteration 4 RMS(Cart)= 0.00009907 RMS(Int)= 0.02692919 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.02692919 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.02692919 ClnCor: largest displacement from symmetrization is 1.30D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89515 0.01546 0.03163 -0.03917 -0.00759 1.88756 R2 1.90288 0.01249 0.03156 -0.07137 -0.04358 1.85930 R3 1.90288 0.01249 0.03156 -0.07137 -0.04358 1.85930 A1 1.81549 0.00022 0.00279 0.15658 0.11925 1.93474 A2 1.81549 0.00349 0.00279 0.15955 0.11925 1.93474 A3 1.78247 0.00887 0.00654 0.26833 0.24861 2.03108 D1 -1.88500 -0.00426 -0.00677 -0.30658 -0.34695 -2.23195 Item Value Threshold Converged? Maximum Force 0.015464 0.000450 NO RMS Force 0.009711 0.000300 NO Maximum Displacement 0.217279 0.001800 NO RMS Displacement 0.111636 0.001200 NO Predicted change in Energy=-2.419184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.020246 -0.115154 2 1 0 0.000000 0.939292 -0.392643 3 1 0 -0.836086 -0.462974 -0.385365 4 1 0 0.836086 -0.462974 -0.385365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998856 0.000000 3 H 0.983901 1.632619 0.000000 4 H 0.983901 1.632619 1.672171 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.082126 0.000000 2 1 0 -0.930596 -0.280786 0.000000 3 1 0 0.465298 -0.147047 0.836086 4 1 0 0.465298 -0.147047 -0.836086 --------------------------------------------------------------------- Rotational constants (GHZ): 335.2340096 317.1712578 184.9726135 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.2028990726 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5538292973 A.U. after 10 cycles Convg = 0.6165D-09 -V/T = 2.0075 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 0.000000000 0.020772712 0.029417110 2 1 0.000000000 0.009234768 -0.005332636 3 1 -0.015838561 -0.015003740 -0.012042237 4 1 0.015838561 -0.015003740 -0.012042237 ------------------------------------------------------------------- Cartesian Forces: Max 0.029417110 RMS 0.014867653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023517508 RMS 0.014264320 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 5 4 DE= 3.00D-03 DEPred=-2.42D-03 R=-1.24D+00 Trust test=-1.24D+00 RLast= 4.63D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09028 R2 -0.00746 0.13727 R3 -0.00746 0.02394 0.13727 A1 -0.00470 0.00135 0.00135 0.17149 A2 0.01849 0.01175 0.01175 -0.01208 0.14225 A3 -0.03549 -0.04368 -0.04368 -0.03045 -0.02719 D1 -0.03552 -0.01510 -0.01510 0.04134 0.01209 A3 D1 A3 0.09110 D1 -0.00481 0.05011 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80072. Iteration 1 RMS(Cart)= 0.06845484 RMS(Int)= 0.03476955 Iteration 2 RMS(Cart)= 0.02505655 RMS(Int)= 0.00403750 Iteration 3 RMS(Cart)= 0.00054860 RMS(Int)= 0.00399719 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00399719 ClnCor: largest displacement from symmetrization is 3.12D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88756 0.01035 0.00608 0.00000 0.00607 1.89364 R2 1.85930 0.02352 0.03490 0.00000 0.03599 1.89530 R3 1.85930 0.02352 0.03490 0.00000 0.03599 1.89530 A1 1.93474 0.00321 -0.09549 0.00000 -0.08992 1.84482 A2 1.93474 0.00009 -0.09549 0.00000 -0.08992 1.84482 A3 2.03108 -0.01265 -0.19907 0.00000 -0.19707 1.83401 D1 -2.23195 0.00637 0.27781 0.00000 0.28551 -1.94644 Item Value Threshold Converged? Maximum Force 0.023518 0.000450 NO RMS Force 0.014264 0.000300 NO Maximum Displacement 0.173453 0.001800 NO RMS Displacement 0.088119 0.001200 NO Predicted change in Energy=-4.924844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000042 -0.023367 2 1 0 0.000000 0.920992 -0.418131 3 1 0 -0.796124 -0.464711 -0.418555 4 1 0 0.796124 -0.464711 -0.418555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002069 0.000000 3 H 1.002948 1.598120 0.000000 4 H 1.002948 1.598120 1.592248 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.118517 0.000000 2 1 0 -0.923777 -0.269784 0.000000 3 1 0 0.461889 -0.279918 0.796124 4 1 0 0.461889 -0.279918 -0.796124 --------------------------------------------------------------------- Rotational constants (GHZ): 303.4222120 301.1411146 196.8210997 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0778937880 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5571566774 A.U. after 10 cycles Convg = 0.9401D-09 -V/T = 2.0078 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 0.000000000 -0.001536124 0.012407493 2 1 0.000000000 0.013476486 -0.004594606 3 1 -0.011741656 -0.005970181 -0.003906444 4 1 0.011741656 -0.005970181 -0.003906444 ------------------------------------------------------------------- Cartesian Forces: Max 0.013476486 RMS 0.007834599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014196707 RMS 0.009143330 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 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09170 R2 -0.00645 0.12792 R3 -0.00645 0.01459 0.12792 A1 -0.00504 0.00587 0.00587 0.17027 A2 0.02097 0.01651 0.01651 -0.01300 0.14695 A3 -0.02959 -0.03410 -0.03410 -0.03357 -0.01749 D1 -0.03850 -0.01688 -0.01688 0.04193 0.00680 A3 D1 A3 0.11352 D1 -0.01740 0.05639 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02853 0.07866 0.11333 0.11807 0.15821 Eigenvalues --- 0.20281 RFO step: Lambda=-7.55698871D-03 EMin= 2.85276484D-02 Quartic linear search produced a step of 0.10626. Iteration 1 RMS(Cart)= 0.11031550 RMS(Int)= 0.01825484 Iteration 2 RMS(Cart)= 0.01261386 RMS(Int)= 0.00159780 Iteration 3 RMS(Cart)= 0.00008566 RMS(Int)= 0.00159321 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00159321 ClnCor: largest displacement from symmetrization is 2.91D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89364 0.01420 -0.00016 0.24572 0.24556 2.13920 R2 1.89530 0.01363 -0.00081 0.14986 0.14898 2.04427 R3 1.89530 0.01363 -0.00081 0.14986 0.14898 2.04427 A1 1.84482 -0.00001 0.00312 -0.09631 -0.09013 1.75469 A2 1.84482 0.00116 0.00312 -0.09421 -0.09013 1.75469 A3 1.83401 0.00288 0.00548 0.09538 0.10170 1.93571 D1 -1.94644 -0.00164 -0.00653 0.10599 0.10208 -1.84436 Item Value Threshold Converged? Maximum Force 0.014197 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.179356 0.001800 NO RMS Displacement 0.117478 0.001200 NO Predicted change in Energy=-4.413917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.049579 0.020830 2 1 0 0.000000 0.981033 -0.447462 3 1 0 -0.891035 -0.469888 -0.425995 4 1 0 0.891035 -0.469888 -0.425995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.132015 0.000000 3 H 1.081783 1.702814 0.000000 4 H 1.081783 1.702814 1.782070 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.137513 0.000000 2 1 0 -0.956027 -0.468681 0.000000 3 1 0 0.478013 -0.246954 0.891035 4 1 0 0.478013 -0.246954 -0.891035 --------------------------------------------------------------------- Rotational constants (GHZ): 260.8820939 240.2189149 166.5723547 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.0391269315 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5431898891 A.U. after 11 cycles Convg = 0.8022D-09 -V/T = 2.0144 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 0.000000000 0.039155110 -0.051592155 2 1 0.000000000 -0.056173868 0.027834910 3 1 0.041674823 0.008509379 0.011878623 4 1 -0.041674823 0.008509379 0.011878623 ------------------------------------------------------------------- Cartesian Forces: Max 0.056173868 RMS 0.031656704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062656645 RMS 0.034015240 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 5 4 7 6 DE= 1.40D-02 DEPred=-4.41D-03 R=-3.16D+00 Trust test=-3.16D+00 RLast= 3.76D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22038 R2 0.07968 0.18715 R3 0.07968 0.07382 0.18715 A1 0.00885 0.02797 0.02797 0.14896 A2 0.01882 0.02082 0.02082 -0.01549 0.14851 A3 0.02853 0.00885 0.00885 -0.04258 -0.02081 D1 -0.01383 0.01193 0.01193 0.01511 0.00241 A3 D1 A3 0.12799 D1 -0.02673 0.02287 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.84952. Iteration 1 RMS(Cart)= 0.09890165 RMS(Int)= 0.00652401 Iteration 2 RMS(Cart)= 0.00648347 RMS(Int)= 0.00022180 Iteration 3 RMS(Cart)= 0.00002167 RMS(Int)= 0.00022063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022063 ClnCor: largest displacement from symmetrization is 1.76D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13920 -0.06266 -0.20861 0.00000 -0.20861 1.93059 R2 2.04427 -0.04254 -0.12656 0.00000 -0.12661 1.91766 R3 2.04427 -0.04254 -0.12656 0.00000 -0.12661 1.91766 A1 1.75469 0.00431 0.07657 0.00000 0.07625 1.83095 A2 1.75469 0.00420 0.07657 0.00000 0.07625 1.83095 A3 1.93571 -0.02276 -0.08640 0.00000 -0.08653 1.84918 D1 -1.84436 0.00017 -0.08672 0.00000 -0.08712 -1.93148 Item Value Threshold Converged? Maximum Force 0.062657 0.000450 NO RMS Force 0.034015 0.000300 NO Maximum Displacement 0.152799 0.001800 NO RMS Displacement 0.099910 0.001200 NO Predicted change in Energy=-1.488081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.006827 -0.016528 2 1 0 0.000000 0.930585 -0.422697 3 1 0 -0.810177 -0.466000 -0.419712 4 1 0 0.810177 -0.466000 -0.419712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021623 0.000000 3 H 1.014784 1.614573 0.000000 4 H 1.014784 1.614573 1.620355 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.121269 0.000000 2 1 0 -0.930910 -0.299587 0.000000 3 1 0 0.465455 -0.274647 0.810177 4 1 0 0.465455 -0.274647 -0.810177 --------------------------------------------------------------------- Rotational constants (GHZ): 294.3739265 292.2665456 191.8881606 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9084720981 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577108610 A.U. after 10 cycles Convg = 0.6874D-08 -V/T = 2.0090 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 0.000000000 0.006610308 -0.000274296 2 1 0.000000000 -0.001600059 0.002001841 3 1 -0.002085795 -0.002505125 -0.000863772 4 1 0.002085795 -0.002505125 -0.000863772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006610308 RMS 0.002467852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003141977 RMS 0.002086533 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 5 4 7 6 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30787 R2 0.11499 0.20623 R3 0.11499 0.09291 0.20623 A1 0.00543 0.02869 0.02869 0.14951 A2 0.01951 0.02302 0.02302 -0.01488 0.14642 A3 0.03942 0.00485 0.00485 -0.04387 -0.02930 D1 -0.02082 0.01256 0.01256 0.01605 0.00542 A3 D1 A3 0.10534 D1 -0.02283 0.02283 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03895 0.11297 0.11333 0.15371 0.17228 Eigenvalues --- 0.47135 RFO step: Lambda=-2.45337839D-04 EMin= 3.89500844D-02 Quartic linear search produced a step of -0.00867. Iteration 1 RMS(Cart)= 0.01508294 RMS(Int)= 0.00024458 Iteration 2 RMS(Cart)= 0.00015593 RMS(Int)= 0.00015147 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015147 ClnCor: largest displacement from symmetrization is 6.00D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93059 -0.00226 -0.00032 -0.02574 -0.02606 1.90453 R2 1.91766 0.00314 -0.00019 0.01868 0.01866 1.93632 R3 1.91766 0.00314 -0.00019 0.01868 0.01866 1.93632 A1 1.83095 0.00080 0.00012 0.01890 0.01844 1.84939 A2 1.83095 0.00160 0.00012 0.01788 0.01844 1.84939 A3 1.84918 -0.00106 -0.00013 0.00985 0.00952 1.85870 D1 -1.93148 -0.00113 -0.00013 -0.03212 -0.03236 -1.96385 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.002087 0.000300 NO Maximum Displacement 0.020427 0.001800 NO RMS Displacement 0.015157 0.001200 NO Predicted change in Energy=-1.239230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.001351 -0.025625 2 1 0 0.000000 0.929944 -0.417343 3 1 0 -0.820987 -0.469918 -0.417811 4 1 0 0.820987 -0.469918 -0.417811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.007833 0.000000 3 H 1.024658 1.622847 0.000000 4 H 1.024658 1.622847 1.641974 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.117617 0.000000 2 1 0 -0.933172 -0.263064 0.000000 3 1 0 0.466586 -0.280129 0.820987 4 1 0 0.466586 -0.280129 -0.820987 --------------------------------------------------------------------- Rotational constants (GHZ): 297.4844354 290.3276324 188.9056011 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8800884470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575923620 A.U. after 9 cycles Convg = 0.1624D-08 -V/T = 2.0093 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 0.000000000 -0.012184970 0.000247974 2 1 0.000000000 0.007927990 -0.003494410 3 1 0.005597872 0.002128490 0.001623218 4 1 -0.005597872 0.002128490 0.001623218 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184970 RMS 0.005005013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008662887 RMS 0.004695826 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 5 4 7 6 9 8 DE= 1.18D-04 DEPred=-1.24D-04 R=-9.56D-01 Trust test=-9.56D-01 RLast= 5.65D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45073 R2 0.00588 0.28160 R3 0.00588 0.16827 0.28160 A1 0.02092 0.00227 0.00227 0.12447 A2 0.01629 0.01328 0.01328 -0.03755 0.12785 A3 0.01849 0.02497 0.02497 -0.03847 -0.02242 D1 0.00812 -0.01426 -0.01426 0.01048 -0.00247 A3 D1 A3 0.10634 D1 -0.02456 0.02576 ITU= -1 0 -1 0 -1 1 1 1 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66192. Iteration 1 RMS(Cart)= 0.01001702 RMS(Int)= 0.00009170 Iteration 2 RMS(Cart)= 0.00006887 RMS(Int)= 0.00003446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003446 ClnCor: largest displacement from symmetrization is 2.80D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90453 0.00866 0.01725 0.00000 0.01725 1.92178 R2 1.93632 -0.00609 -0.01235 0.00000 -0.01234 1.92398 R3 1.93632 -0.00609 -0.01235 0.00000 -0.01234 1.92398 A1 1.84939 0.00037 -0.01221 0.00000 -0.01216 1.83723 A2 1.84939 0.00000 -0.01221 0.00000 -0.01216 1.83723 A3 1.85870 -0.00220 -0.00630 0.00000 -0.00628 1.85242 D1 -1.96385 0.00054 0.02142 0.00000 0.02149 -1.94236 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.004696 0.000300 NO Maximum Displacement 0.013512 0.001800 NO RMS Displacement 0.010024 0.001200 NO Predicted change in Energy=-4.193624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.004084 -0.019574 2 1 0 0.000000 0.930338 -0.420903 3 1 0 -0.813837 -0.467404 -0.419055 4 1 0 0.813837 -0.467404 -0.419055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016961 0.000000 3 H 1.018126 1.617411 0.000000 4 H 1.018126 1.617411 1.627674 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.120032 0.000000 2 1 0 -0.931800 -0.287348 0.000000 3 1 0 0.465900 -0.276437 0.813837 4 1 0 0.465900 -0.276437 -0.813837 --------------------------------------------------------------------- Rotational constants (GHZ): 295.4200801 291.6114209 190.8739220 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8985059986 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') 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=1078414. SCF Done: E(RB3LYP) = -56.5577526282 A.U. after 8 cycles Convg = 0.1799D-08 -V/T = 2.0091 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 0.000000000 0.000346447 -0.000210795 2 1 0.000000000 0.001491932 0.000166870 3 1 0.000563172 -0.000919189 0.000021962 4 1 -0.000563172 -0.000919189 0.000021962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491932 RMS 0.000628707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001464935 RMS 0.000899711 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 5 4 7 6 9 8 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43835 R2 0.00578 0.28469 R3 0.00578 0.17136 0.28469 A1 0.01958 0.00129 0.00129 0.12479 A2 0.01547 0.01316 0.01316 -0.03698 0.12863 A3 0.02133 0.02808 0.02808 -0.03840 -0.02240 D1 0.00638 -0.01571 -0.01571 0.01041 -0.00247 A3 D1 A3 0.10755 D1 -0.02482 0.02578 ITU= 0 -1 0 -1 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03997 0.11333 0.12954 0.15316 0.43516 Eigenvalues --- 0.46694 RFO step: Lambda=-4.29528129D-05 EMin= 3.99673517D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00766775 RMS(Int)= 0.00005310 Iteration 2 RMS(Cart)= 0.00003511 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 ClnCor: largest displacement from symmetrization is 2.15D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92178 0.00130 0.00000 0.00271 0.00271 1.92449 R2 1.92398 -0.00004 0.00000 -0.00041 -0.00035 1.92363 R3 1.92398 -0.00004 0.00000 -0.00041 -0.00035 1.92363 A1 1.83723 0.00065 0.00000 0.01138 0.01129 1.84852 A2 1.83723 0.00104 0.00000 0.01109 0.01129 1.84852 A3 1.85242 -0.00146 0.00000 -0.00871 -0.00873 1.84368 D1 -1.94236 -0.00056 0.00001 -0.01380 -0.01373 -1.95609 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.011809 0.001800 NO RMS Displacement 0.007682 0.001200 NO Predicted change in Energy=-2.145741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001307 -0.022351 2 1 0 0.000000 0.936587 -0.419197 3 1 0 -0.811010 -0.471971 -0.418509 4 1 0 0.811010 -0.471971 -0.418509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018397 0.000000 3 H 1.017941 1.625353 0.000000 4 H 1.017941 1.625353 1.622021 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.118917 0.000000 2 1 0 -0.939036 -0.275219 0.000000 3 1 0 0.469518 -0.278599 0.811010 4 1 0 0.469518 -0.278599 -0.811010 --------------------------------------------------------------------- Rotational constants (GHZ): 294.4293584 293.1868367 190.0769265 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8926326421 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') 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=1078414. SCF Done: E(RB3LYP) = -56.5577668811 A.U. after 7 cycles Convg = 0.6361D-08 -V/T = 2.0092 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 0.000000000 -0.000045631 0.000063613 2 1 0.000000000 -0.000579031 -0.000033755 3 1 -0.000147186 0.000312331 -0.000014929 4 1 0.000147186 0.000312331 -0.000014929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579031 RMS 0.000220117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000520092 RMS 0.000311888 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 4 7 6 9 8 10 11 DE= -1.43D-05 DEPred=-2.15D-05 R= 6.64D-01 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 3.0000D-01 6.8881D-02 Trust test= 6.64D-01 RLast= 2.30D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46407 R2 0.00531 0.27682 R3 0.00531 0.16349 0.27682 A1 0.00988 -0.01119 -0.01119 0.10298 A2 0.02040 0.00641 0.00641 -0.05397 0.12266 A3 -0.00099 0.02153 0.02153 -0.03396 -0.03326 D1 -0.01598 -0.02642 -0.02642 0.00174 -0.02036 A3 D1 A3 0.13192 D1 -0.00157 0.03953 ITU= 1 0 -1 0 -1 0 -1 1 Eigenvalues --- 0.04345 0.11333 0.14544 0.15984 0.44298 Eigenvalues --- 0.46952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.47814123D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74853 0.25147 Iteration 1 RMS(Cart)= 0.00193302 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 4.77D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92449 -0.00052 -0.00068 -0.00012 -0.00080 1.92369 R2 1.92363 -0.00002 0.00009 -0.00003 0.00006 1.92369 R3 1.92363 -0.00002 0.00009 -0.00003 0.00006 1.92369 A1 1.84852 -0.00021 -0.00284 -0.00007 -0.00291 1.84560 A2 1.84852 -0.00036 -0.00284 -0.00008 -0.00291 1.84560 A3 1.84368 0.00044 0.00220 -0.00030 0.00190 1.84558 D1 -1.95609 0.00020 0.00345 0.00024 0.00369 -1.95241 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-1.832035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001958 -0.021562 2 1 0 0.000000 0.934952 -0.419643 3 1 0 -0.811619 -0.470829 -0.418681 4 1 0 0.811619 -0.470829 -0.418681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623251 0.000000 4 H 1.017973 1.623251 1.623238 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119232 0.000000 2 1 0 -0.937187 -0.278196 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7334271 293.7283915 190.3106151 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945201953 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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') 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') 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=1078414. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 7 cycles Convg = 0.2073D-08 -V/T = 2.0091 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 0.000000000 -0.000001727 -0.000001376 2 1 0.000000000 -0.000003761 0.000000001 3 1 0.000001746 0.000002744 0.000000688 4 1 -0.000001746 0.000002744 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003455 RMS 0.000002337 Search for a local minimum. Step number 12 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 4 7 6 9 8 10 11 12 DE= -1.84D-06 DEPred=-1.83D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 5.90D-03 DXNew= 3.0000D-01 1.7702D-02 Trust test= 1.01D+00 RLast= 5.90D-03 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46120 R2 0.00344 0.28473 R3 0.00344 0.17141 0.28473 A1 0.01088 0.00079 0.00079 0.10188 A2 0.02105 0.01072 0.01072 -0.05265 0.12461 A3 -0.00110 0.02278 0.02278 -0.02822 -0.02791 D1 -0.01426 -0.01424 -0.01424 -0.00202 -0.02070 A3 D1 A3 0.14129 D1 0.00146 0.03325 ITU= 1 1 0 -1 0 -1 0 -1 Eigenvalues --- 0.04540 0.11333 0.15012 0.15975 0.45579 Eigenvalues --- 0.46832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03126 -0.02471 -0.00655 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.19D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92369 0.00000 -0.00001 0.00000 -0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 A1 1.84560 0.00000 -0.00002 0.00000 -0.00002 1.84559 A2 1.84560 0.00000 -0.00002 0.00000 -0.00002 1.84559 A3 1.84558 0.00000 0.00000 0.00000 0.00001 1.84559 D1 -1.95241 0.00000 0.00003 0.00000 0.00002 -1.95238 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.948882D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7453 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7453 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7441 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001958 -0.021562 2 1 0 0.000000 0.934952 -0.419643 3 1 0 -0.811619 -0.470829 -0.418681 4 1 0 0.811619 -0.470829 -0.418681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623251 0.000000 4 H 1.017973 1.623251 1.623238 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119232 0.000000 2 1 0 -0.937187 -0.278196 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7334271 293.7283915 190.3106151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41879 1.83051 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34641 2.79256 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337975 0.337975 0.337975 2 H 0.337975 0.487750 -0.032368 -0.032368 3 H 0.337975 -0.032368 0.487753 -0.032370 4 H 0.337975 -0.032368 -0.032370 0.487753 Mulliken atomic charges: 1 1 N -0.717032 2 H 0.239011 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8465 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -8.7225 ZZ= -6.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= -1.7089 ZZ= 0.8544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7689 YYY= -1.6140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8495 XXZ= 0.0000 XZZ= 0.7689 YZZ= -0.8495 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7131 ZZZZ= -9.7162 XXXY= 0.3115 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2736 XXZZ= -3.2387 YYZZ= -3.2735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3115 N-N= 1.189452019534D+01 E-N=-1.556685745844D+02 KE= 5.604584443470D+01 Symmetry A' KE= 5.342561511112D+01 Symmetry A" KE= 2.620229323580D+00 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|H3N1|DF910|22-Feb-2013|0||# o pt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||NH3 6-3 1G(dp) ultrafine||0,1|N,0.,-0.0019580861,-0.0215616529|H,0.,0.93495181 86,-0.4196428442|H,-0.8116188261,-0.47082851,-0.4186806687|H,0.8116188 261,-0.47082851,-0.4186806687||Version=EM64W-G09RevC.01|State=1-A'|HF= -56.5577687|RMSD=2.073e-009|RMSF=1.851e-006|Dipole=0.,-0.0005019,-0.72 64492|Quadrupole=0.6352507,0.6352982,-1.2705489,0.,0.,-0.0013007|PG=CS [SG(H1N1),X(H2)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:15:17 2013.