Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378594/Gau-30203.inp" -scrdir="/scratch/webmo-13362/378594/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2019 ****************************************** ---------------------------------------------- #N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity ---------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- NH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01671 B2 1.01671 B3 1.01671 A1 106.37077 A2 106.37077 D1 113.10829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 estimate D2E/DX2 ! ! R2 R(1,3) 1.0167 estimate D2E/DX2 ! ! R3 R(1,4) 1.0167 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.3708 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.3708 estimate D2E/DX2 ! ! A3 A(3,1,4) 106.3707 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -113.1083 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 0.000000 2 1 0 0.000000 0.000000 1.016713 3 1 0 0.975493 0.000000 -0.286562 4 1 0 -0.382852 -0.897224 -0.286562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016713 0.000000 3 H 1.016712 1.627916 0.000000 4 H 1.016712 1.627916 1.627916 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.116319 2 1 0 0.000000 0.939878 -0.271410 3 1 0 -0.813958 -0.469939 -0.271410 4 1 0 0.813958 -0.469939 -0.271410 --------------------------------------------------------------------- Rotational constants (GHZ): 295.6743134 295.6743134 189.2203452 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9052445402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=907130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -56.4772560490 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36565 -0.86760 -0.46529 -0.46529 -0.26270 Alpha virt. eigenvalues -- 0.09626 0.18488 0.18488 0.70281 0.70281 Alpha virt. eigenvalues -- 0.74591 0.94492 0.94533 0.94533 1.16336 Alpha virt. eigenvalues -- 1.68156 1.68156 1.96376 2.42277 2.42277 Alpha virt. eigenvalues -- 3.70236 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.988863 0.319030 0.319030 0.319030 2 H 0.319030 0.422433 -0.028390 -0.028390 3 H 0.319030 -0.028390 0.422433 -0.028390 4 H 0.319030 -0.028390 -0.028390 0.422433 Mulliken charges: 1 1 N -0.945954 2 H 0.315318 3 H 0.315318 4 H 0.315318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.1973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9230 Tot= 1.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0823 YY= -6.0823 ZZ= -8.8262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9146 YY= 0.9146 ZZ= -1.8292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8440 ZZZ= -1.7583 XYY= 0.0000 XXY= -0.8440 XXZ= -0.9268 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9268 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3826 YYYY= -9.3826 ZZZZ= -9.7827 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3132 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1275 XXZZ= -3.2426 YYZZ= -3.2426 XXYZ= 0.3132 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190524454019D+01 E-N=-1.556048247715D+02 KE= 5.600521612316D+01 Symmetry A' KE= 5.338157926378D+01 Symmetry A" KE= 2.623636859375D+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 -0.000469105 0.000710198 -0.000351122 2 1 0.000305034 -0.000461803 -0.000536817 3 1 -0.000429079 -0.000461803 0.000443969 4 1 0.000593151 0.000213408 0.000443970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710198 RMS 0.000468256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728143 RMS 0.000565119 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44867 R2 0.00000 0.44867 R3 0.00000 0.00000 0.44867 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 0.00807 ITU= 0 Eigenvalues --- 0.06477 0.16000 0.16000 0.44867 0.44867 Eigenvalues --- 0.44867 RFO step: Lambda=-1.82684523D-05 EMin= 6.47691681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00425796 RMS(Int)= 0.00003089 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002449 ClnCor: largest displacement from symmetrization is 1.92D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92131 -0.00054 0.00000 -0.00120 -0.00114 1.92016 R2 1.92131 -0.00054 0.00000 -0.00120 -0.00114 1.92016 R3 1.92131 -0.00054 0.00000 -0.00120 -0.00114 1.92016 A1 1.85652 -0.00014 0.00000 -0.00538 -0.00565 1.85087 A2 1.85652 -0.00064 0.00000 -0.00578 -0.00565 1.85087 A3 1.85652 -0.00064 0.00000 -0.00578 -0.00565 1.85087 D1 -1.97411 0.00073 0.00000 0.01124 0.01132 -1.96279 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.004991 0.001800 NO RMS Displacement 0.004231 0.001200 NO Predicted change in Energy=-9.058348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001745 0.002641 -0.001306 2 1 0 0.001113 -0.001686 1.014788 3 1 0 0.973960 -0.001685 -0.284951 4 1 0 -0.380700 -0.896475 -0.284952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016107 0.000000 3 H 1.016107 1.623500 0.000000 4 H 1.016107 1.623500 1.623500 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.117686 2 1 0 0.000000 0.937328 -0.274601 3 1 0 -0.811750 -0.468664 -0.274601 4 1 0 0.811750 -0.468664 -0.274601 --------------------------------------------------------------------- Rotational constants (GHZ): 295.3971696 295.3971696 190.2512556 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9144149679 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.89D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/378594/Gau-30204.chk" 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 (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=907130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -56.4772659271 A.U. after 7 cycles NFock= 7 Conv=0.57D-09 -V/T= 2.0083 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 -0.000322739 0.000488609 -0.000241568 2 1 0.000051372 -0.000077774 0.000327735 3 1 0.000328928 -0.000077774 -0.000043084 4 1 -0.000057560 -0.000333060 -0.000043084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488609 RMS 0.000249925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328207 RMS 0.000227018 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.88D-06 DEPred=-9.06D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5291D-02 Trust test= 1.09D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47930 R2 0.03064 0.47930 R3 0.03064 0.03064 0.47930 A1 -0.01959 -0.01959 -0.01959 0.11571 A2 0.00227 0.00227 0.00227 -0.04137 0.13213 A3 0.00227 0.00227 0.00227 -0.04137 -0.02787 D1 -0.02924 -0.02924 -0.02924 0.00031 -0.01509 A3 D1 A3 0.13213 D1 -0.01509 0.03002 ITU= 1 0 Eigenvalues --- 0.05072 0.15542 0.16000 0.44867 0.44867 Eigenvalues --- 0.54278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.21958317D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09417 -0.09417 Iteration 1 RMS(Cart)= 0.00086038 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 ClnCor: largest displacement from symmetrization is 1.70D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92016 0.00033 -0.00011 0.00083 0.00073 1.92089 R2 1.92016 0.00033 -0.00011 0.00083 0.00073 1.92089 R3 1.92016 0.00033 -0.00011 0.00083 0.00073 1.92089 A1 1.85087 -0.00002 -0.00053 -0.00088 -0.00143 1.84944 A2 1.85087 -0.00011 -0.00053 -0.00091 -0.00143 1.84944 A3 1.85087 -0.00011 -0.00053 -0.00091 -0.00143 1.84944 D1 -1.96279 0.00012 0.00107 0.00177 0.00284 -1.95995 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-6.946370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0161 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0161 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 106.0471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.0471 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 106.0471 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -112.4595 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001745 0.002641 -0.001306 2 1 0 0.001113 -0.001686 1.014788 3 1 0 0.973960 -0.001685 -0.284951 4 1 0 -0.380700 -0.896475 -0.284952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016107 0.000000 3 H 1.016107 1.623500 0.000000 4 H 1.016107 1.623500 1.623500 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.117686 2 1 0 0.000000 0.937328 -0.274601 3 1 0 -0.811750 -0.468664 -0.274601 4 1 0 0.811750 -0.468664 -0.274601 --------------------------------------------------------------------- Rotational constants (GHZ): 295.3971696 295.3971696 190.2512556 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36575 -0.86856 -0.46514 -0.46514 -0.26366 Alpha virt. eigenvalues -- 0.09625 0.18489 0.18489 0.70182 0.70182 Alpha virt. eigenvalues -- 0.74592 0.94546 0.94546 0.94827 1.16715 Alpha virt. eigenvalues -- 1.68098 1.68098 1.95908 2.42416 2.42416 Alpha virt. eigenvalues -- 3.70213 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.988461 0.318750 0.318750 0.318750 2 H 0.318750 0.423537 -0.028596 -0.028596 3 H 0.318750 -0.028596 0.423537 -0.028596 4 H 0.318750 -0.028596 -0.028596 0.423537 Mulliken charges: 1 1 N -0.944712 2 H 0.314904 3 H 0.314904 4 H 0.314904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.1849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9400 Tot= 1.9400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0980 YY= -6.0980 ZZ= -8.8113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9044 YY= 0.9044 ZZ= -1.8088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8325 ZZZ= -1.7760 XYY= 0.0000 XXY= -0.8325 XXZ= -0.9325 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9325 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3893 YYYY= -9.3893 ZZZZ= -9.7996 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3135 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1298 XXZZ= -3.2395 YYZZ= -3.2395 XXYZ= 0.3135 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191441496795D+01 E-N=-1.556245010244D+02 KE= 5.601048445973D+01 Symmetry A' KE= 5.338487866948D+01 Symmetry A" KE= 2.625605790243D+00 B after Tr= 0.001981 -0.002998 0.001482 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.01610666 B2=1.01610666 B3=1.01610666 A1=106.04706235 A2=106.04706235 D1=112.45949781 1\1\GINC-COMPUTE-0-6\FOpt\RPBE1PBE\6-31G(d)\H3N1\ZDANOVSKAIA\25-Apr-20 19\0\\#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity\\NH3\\0,1\N,-0.00 17446746,0.0026413357,-0.0013058776\H,0.0011132821,-0.0016856463,1.014 7875538\H,0.9739597947,-0.0016854006,-0.2849514661\H,-0.38069988,-0.89 64753326,-0.2849516444\\Version=EM64L-G09RevD.01\State=1-A1\HF=-56.477 2659\RMSD=5.705e-10\RMSF=2.499e-04\Dipole=0.3888822,-0.5887449,0.29107 58\Quadrupole=0.148761,-0.527799,0.379038,0.7927685,-0.3919451,0.59338 2\PG=C03V [C3(N1),3SGV(H1)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:06:09 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-13,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378594/Gau-30204.chk" --- NH3 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0017446746,0.0026413357,-0.0013058776 H,0,0.0011132821,-0.0016856462,1.0147875538 H,0,0.9739597947,-0.0016854006,-0.2849514661 H,0,-0.38069988,-0.8964753326,-0.2849516444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0161 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0161 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0471 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 106.0471 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 106.0471 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -112.4595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001745 0.002641 -0.001306 2 1 0 0.001113 -0.001686 1.014788 3 1 0 0.973960 -0.001685 -0.284951 4 1 0 -0.380700 -0.896475 -0.284952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016107 0.000000 3 H 1.016107 1.623500 0.000000 4 H 1.016107 1.623500 1.623500 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.117686 2 1 0 0.000000 0.937328 -0.274601 3 1 0 -0.811750 -0.468664 -0.274601 4 1 0 0.811750 -0.468664 -0.274601 --------------------------------------------------------------------- Rotational constants (GHZ): 295.3971696 295.3971696 190.2512556 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9144149679 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.89D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/378594/Gau-30204.chk" 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=907130. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RPBE1PBE) = -56.4772659271 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=886555. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.89D-16 1.11D-08 XBig12= 4.11D+00 1.23D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.89D-16 1.11D-08 XBig12= 2.50D-01 2.45D-01. 9 vectors produced by pass 2 Test12= 8.89D-16 1.11D-08 XBig12= 1.57D-03 1.97D-02. 9 vectors produced by pass 3 Test12= 8.89D-16 1.11D-08 XBig12= 1.03D-06 5.79D-04. 9 vectors produced by pass 4 Test12= 8.89D-16 1.11D-08 XBig12= 7.92D-10 1.19D-05. 3 vectors produced by pass 5 Test12= 8.89D-16 1.11D-08 XBig12= 9.57D-13 5.30D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 8.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36575 -0.86856 -0.46514 -0.46514 -0.26366 Alpha virt. eigenvalues -- 0.09625 0.18489 0.18489 0.70182 0.70182 Alpha virt. eigenvalues -- 0.74592 0.94546 0.94546 0.94827 1.16715 Alpha virt. eigenvalues -- 1.68098 1.68098 1.95908 2.42416 2.42416 Alpha virt. eigenvalues -- 3.70213 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.988461 0.318750 0.318750 0.318750 2 H 0.318750 0.423537 -0.028596 -0.028596 3 H 0.318750 -0.028596 0.423537 -0.028596 4 H 0.318750 -0.028596 -0.028596 0.423537 Mulliken charges: 1 1 N -0.944712 2 H 0.314904 3 H 0.314904 4 H 0.314904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.449452 2 H 0.149814 3 H 0.149817 4 H 0.149817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000005 Electronic spatial extent (au): = 26.1849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9400 Tot= 1.9400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0980 YY= -6.0980 ZZ= -8.8113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9044 YY= 0.9044 ZZ= -1.8088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8325 ZZZ= -1.7760 XYY= 0.0000 XXY= -0.8325 XXZ= -0.9325 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9325 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3893 YYYY= -9.3893 ZZZZ= -9.7996 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3135 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1298 XXZZ= -3.2395 YYZZ= -3.2395 XXYZ= 0.3135 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191441496795D+01 E-N=-1.556245010244D+02 KE= 5.601048445973D+01 Symmetry A' KE= 5.338487866948D+01 Symmetry A" KE= 2.625605790243D+00 Exact polarizability: 9.376 0.000 9.376 0.000 0.000 5.701 Approx polarizability: 10.826 0.000 10.826 0.000 0.000 6.298 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -68.4717 -68.4647 -54.4628 -0.0030 0.0240 0.0306 Low frequencies --- 1124.5807 1731.2491 1731.2493 Diagonal vibrational polarizability: 0.1660527 0.1660547 3.7255177 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1124.5807 1731.2488 1731.2490 Red. masses -- 1.1798 1.0646 1.0646 Frc consts -- 0.8791 1.8799 1.8799 IR Inten -- 175.0653 18.4769 18.4771 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3493.8463 3636.5379 3636.5384 Red. masses -- 1.0274 1.0891 1.0891 Frc consts -- 7.3891 8.4860 8.4860 IR Inten -- 0.1352 0.0758 0.0758 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.109541 6.109541 9.486094 X 0.927688 0.373355 0.000000 Y -0.373355 0.927688 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.17681 14.17681 9.13061 Rotational constants (GHZ): 295.39717 295.39717 190.25126 Zero-point vibrational energy 91837.3 (Joules/Mol) 21.94965 (Kcal/Mol) Vibrational temperatures: 1618.02 2490.88 2490.88 5026.86 5232.16 (Kelvin) 5232.16 Zero-point correction= 0.034979 (Hartree/Particle) Thermal correction to Energy= 0.037838 Thermal correction to Enthalpy= 0.038782 Thermal correction to Gibbs Free Energy= 0.016946 Sum of electronic and zero-point Energies= -56.442287 Sum of electronic and thermal Energies= -56.439428 Sum of electronic and thermal Enthalpies= -56.438484 Sum of electronic and thermal Free Energies= -56.460320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.744 6.287 45.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.452 Vibrational 21.966 0.325 0.065 Q Log10(Q) Ln(Q) Total Bot 0.160457D-07 -7.794642 -17.947828 Total V=0 0.197034D+09 8.294541 19.098886 Vib (Bot) 0.818342D-16 -16.087065 -37.041836 Vib (V=0) 0.100489D+01 0.002118 0.004877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.710031D+02 1.851277 4.262724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000322739 0.000488609 -0.000241568 2 1 0.000051372 -0.000077774 0.000327735 3 1 0.000328928 -0.000077774 -0.000043083 4 1 -0.000057560 -0.000333060 -0.000043084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488609 RMS 0.000249925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328207 RMS 0.000227018 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46017 R2 -0.00351 0.46017 R3 -0.00351 -0.00351 0.46017 A1 0.00829 0.00829 -0.00724 0.05611 A2 0.02036 -0.00173 0.02287 -0.04360 0.14546 A3 -0.00173 0.02036 0.02287 -0.04360 -0.02187 D1 -0.01735 -0.01735 -0.01152 -0.02567 -0.00407 A3 D1 A3 0.14546 D1 -0.00407 0.03241 ITU= 0 Eigenvalues --- 0.04816 0.15739 0.16569 0.45809 0.46529 Eigenvalues --- 0.46532 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099695 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 4.50D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92016 0.00033 0.00000 0.00095 0.00095 1.92111 R2 1.92016 0.00033 0.00000 0.00095 0.00095 1.92111 R3 1.92016 0.00033 0.00000 0.00095 0.00095 1.92111 A1 1.85087 -0.00002 0.00000 -0.00166 -0.00166 1.84921 A2 1.85087 -0.00011 0.00000 -0.00166 -0.00166 1.84921 A3 1.85087 -0.00011 0.00000 -0.00166 -0.00166 1.84921 D1 -1.96279 0.00012 0.00000 0.00330 0.00329 -1.95950 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-8.607769D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0161 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0161 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0161 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 106.0471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.0471 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 106.0471 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -112.4595 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RPBE1PBE\6-31G(d)\H3N1\ZDANOVSKAIA\25-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d ) Freq\\NH3\\0,1\N,-0.0017446746,0.0026413357,-0.0013058776\H,0.001113 2821,-0.0016856462,1.0147875538\H,0.9739597947,-0.0016854006,-0.284951 4661\H,-0.38069988,-0.8964753326,-0.2849516444\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-56.4772659\RMSD=0.000e+00\RMSF=2.499e-04\ZeroPoint=0 .034979\Thermal=0.0378379\Dipole=0.3888822,-0.5887449,0.2910758\Dipole Deriv=-0.4303504,0.1018086,-0.050328,0.1018086,-0.5172353,0.0761937,-0 .0503324,0.0762002,-0.4007702,0.2105788,-0.0482888,-0.0524027,-0.04828 88,0.2517891,0.0793346,0.0005453,-0.0008255,-0.0129251,-0.0091895,-0.0 144032,0.0651037,0.0625047,0.2517918,-0.0686913,0.0121576,-0.0460992,0 .2068473,0.2289558,-0.0391136,0.0376286,-0.1160215,0.0136465,-0.086839 4,0.0376289,-0.0292748,0.2068473\Polar=8.4218996,1.443981,7.1895856,-0 .7139105,1.080819,8.8414088\PG=C03V [C3(N1),3SGV(H1)]\NImag=0\\0.54642 171,0.16374251,0.40668151,-0.08095292,0.12255801,0.59398428,-0.0494072 2,-0.02289659,-0.01959227,0.05070239,-0.02289660,-0.02986695,0.0296616 2,0.01789257,0.03543261,0.01452321,-0.02198722,-0.43642141,-0.00762513 ,0.01154392,0.46031866,-0.40704740,-0.02755010,0.11958402,-0.00050026, 0.00319293,-0.00706648,0.42365452,0.02200532,-0.02986717,-0.03032813,0 .00168551,-0.00292971,0.00283270,0.01611905,0.03543261,0.08546887,-0.0 1577060,-0.07878121,0.04603963,0.00081878,-0.01194907,-0.11718407,0.01 391346,0.08736652,-0.08996684,-0.11329517,-0.01903843,-0.00079447,0.00 181106,0.00016796,-0.01610753,-0.03981008,-0.01432389,0.10686882,-0.16 285058,-0.34694769,-0.12189211,0.00331847,-0.00263549,0.00761125,0.008 23799,-0.00263550,0.00103868,0.15129372,0.35221828,-0.01903876,-0.0848 0080,-0.07878124,-0.01882227,-0.04202428,-0.01194907,0.00466635,0.0135 8225,0.00336399,0.03319415,0.11324246,0.08736656\\0.00032274,-0.000488 61,0.00024157,-0.00005137,0.00007777,-0.00032774,-0.00032893,0.0000777 7,0.00004308,0.00005756,0.00033306,0.00004308\\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:06:12 2019.