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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 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\BH3\NH3\NH3_OPTIMISATION_v2.ch k ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3_Optimisation_v2 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.74997 -1.2419 0.81651 H -1.36387 -2.18146 0.81649 H -1.36385 -0.77211 1.63018 H -1.36387 -0.77211 0.0028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 estimate D2E/DX2 ! ! R2 R(1,3) 1.0158 estimate D2E/DX2 ! ! R3 R(1,4) 1.0158 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.4572 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.456 estimate D2E/DX2 ! ! A3 A(3,1,4) 106.4555 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -113.2822 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 -1.749972 -1.241902 0.816510 2 1 0 -1.363865 -2.181459 0.816494 3 1 0 -1.363847 -0.772112 1.630180 4 1 0 -1.363869 -0.772109 0.002803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015798 0.000000 3 H 1.015802 1.627373 0.000000 4 H 1.015825 1.627378 1.627377 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 296.3684435 296.3667097 189.3459905 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9152970711 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Symmetry not 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577391718 A.U. after 9 cycles Convg = 0.8932D-08 -V/T = 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30437 -0.84398 -0.45155 -0.45154 -0.25113 Alpha virt. eigenvalues -- 0.08076 0.17032 0.17032 0.67979 0.67980 Alpha virt. eigenvalues -- 0.71482 0.87716 0.87717 0.88276 1.12868 Alpha virt. eigenvalues -- 1.42112 1.42113 1.84255 2.09078 2.23647 Alpha virt. eigenvalues -- 2.23648 2.35945 2.35947 2.77935 2.96069 Alpha virt. eigenvalues -- 2.96070 3.20844 3.42823 3.42825 3.91058 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.699755 0.340119 0.340118 0.340115 2 H 0.340119 0.484317 -0.032237 -0.032237 3 H 0.340118 -0.032237 0.484319 -0.032237 4 H 0.340115 -0.032237 -0.032237 0.484328 Mulliken atomic charges: 1 1 N -0.720107 2 H 0.240038 3 H 0.240037 4 H 0.240032 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): = 204.8330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8123 Y= 0.0000 Z= 0.0000 Tot= 1.8123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6666 YY= -6.1244 ZZ= -6.1245 XY= -2.2507 XZ= 1.4799 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6948 YY= 2.8474 ZZ= 2.8473 XY= -2.2507 XZ= 1.4799 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.9689 YYY= 22.0334 ZZZ= -15.0019 XYY= 13.6403 XXY= 18.2144 XXZ= -11.9755 XZZ= 12.0536 YZZ= 8.3901 YYZ= -5.0007 XYZ= -1.8379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.7374 YYYY= -62.4369 ZZZZ= -34.1564 XXXY= -73.2333 XXXZ= 48.1488 YYYX= -42.9028 YYYZ= 17.9906 ZZZX= 27.5523 ZZZY= 20.5516 XXYY= -44.9776 XXZZ= -32.1356 YYZZ= -18.6958 XXYZ= 14.8724 YYXZ= 11.1376 ZZXY= -15.9436 N-N= 1.191529707110D+01 E-N=-1.557164182880D+02 KE= 5.605054580197D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003153862 0.000013625 -0.000016624 2 1 0.001054956 -0.000690013 0.000001031 3 1 0.001053440 0.000342100 0.000595496 4 1 0.001045467 0.000334288 -0.000579903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153862 RMS 0.001105244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001039236 RMS 0.000882619 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 0.45015 R2 0.00000 0.45015 R3 0.00000 0.00000 0.45011 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 0.00819 ITU= 0 Eigenvalues --- 0.06460 0.16000 0.16000 0.45011 0.45015 Eigenvalues --- 0.45015 RFO step: Lambda=-3.42285629D-05 EMin= 6.46016233D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449471 RMS(Int)= 0.00005437 Iteration 2 RMS(Cart)= 0.00003380 RMS(Int)= 0.00004085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91958 0.00104 0.00000 0.00231 0.00231 1.92189 R2 1.91959 0.00104 0.00000 0.00230 0.00230 1.92189 R3 1.91963 0.00102 0.00000 0.00226 0.00226 1.92189 A1 1.85803 -0.00018 0.00000 -0.00694 -0.00702 1.85101 A2 1.85801 -0.00082 0.00000 -0.00744 -0.00747 1.85054 A3 1.85800 -0.00082 0.00000 -0.00743 -0.00746 1.85054 D1 -1.97715 0.00094 0.00000 0.01455 0.01449 -1.96266 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.009459 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-1.697476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.754978 -1.241933 0.816568 2 1 0 -1.362205 -2.180048 0.816376 3 1 0 -1.362188 -0.772717 1.628899 4 1 0 -1.362182 -0.772884 0.004144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017020 0.000000 3 H 1.017020 1.625045 0.000000 4 H 1.017020 1.624756 1.624755 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.9021150 294.7932632 189.9347059 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9037828628 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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=1078328. SCF Done: E(RB3LYP) = -56.5577635516 A.U. after 7 cycles Convg = 0.1930D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001359495 0.000019406 -0.000033255 2 1 0.000458578 -0.000316944 0.000032686 3 1 0.000458577 0.000130061 0.000290838 4 1 0.000442339 0.000167477 -0.000290270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359495 RMS 0.000481429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479951 RMS 0.000384402 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-1.70D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8958D-02 Trust test= 1.44D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43524 R2 -0.01490 0.43525 R3 -0.01518 -0.01517 0.43470 A1 0.03191 0.03180 0.03128 0.12370 A2 0.02131 0.02128 0.02138 -0.03717 0.13177 A3 0.02130 0.02127 0.02137 -0.03714 -0.02822 D1 0.01212 0.01203 0.01128 0.00204 -0.00995 A3 D1 A3 0.13179 D1 -0.00993 0.02281 ITU= 1 0 Eigenvalues --- 0.04329 0.15246 0.16000 0.40860 0.45015 Eigenvalues --- 0.45015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.91853868D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72779 -0.72779 Iteration 1 RMS(Cart)= 0.00320581 RMS(Int)= 0.00005269 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00004934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92189 0.00047 0.00168 0.00013 0.00181 1.92370 R2 1.92189 0.00047 0.00167 0.00013 0.00181 1.92370 R3 1.92189 0.00048 0.00164 0.00020 0.00185 1.92374 A1 1.85101 -0.00011 -0.00511 -0.00040 -0.00560 1.84541 A2 1.85054 -0.00031 -0.00544 0.00036 -0.00511 1.84543 A3 1.85054 -0.00031 -0.00543 0.00036 -0.00511 1.84543 D1 -1.96266 0.00039 0.01054 0.00015 0.01061 -1.95206 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.006807 0.001800 NO RMS Displacement 0.003212 0.001200 NO Predicted change in Energy=-5.296780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.758580 -1.241896 0.816505 2 1 0 -1.360994 -2.179020 0.816503 3 1 0 -1.360977 -0.773341 1.628073 4 1 0 -1.361003 -0.773325 0.004906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017977 0.000000 3 H 1.017976 1.623139 0.000000 4 H 1.017998 1.623167 1.623167 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7106152 293.7003251 190.3314600 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944567175 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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=1078328. SCF Done: E(RB3LYP) = -56.5577687182 A.U. after 7 cycles Convg = 0.1706D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030992 0.000007448 -0.000013076 2 1 -0.000008251 -0.000009012 -0.000001558 3 1 -0.000008168 0.000005906 0.000006997 4 1 -0.000014573 -0.000004342 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030992 RMS 0.000012175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014475 RMS 0.000010147 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-06 DEPred=-5.30D-06 R= 9.75D-01 SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.0454D-01 4.3061D-02 Trust test= 9.75D-01 RLast= 1.44D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43473 R2 -0.01542 0.43473 R3 -0.01492 -0.01491 0.43578 A1 0.03206 0.03196 0.03126 0.12365 A2 0.02114 0.02111 0.02062 -0.03716 0.13229 A3 0.02114 0.02111 0.02062 -0.03713 -0.02770 D1 0.01219 0.01211 0.01206 0.00206 -0.01049 A3 D1 A3 0.13231 D1 -0.01046 0.02335 ITU= 1 1 0 Eigenvalues --- 0.04456 0.15245 0.16000 0.40855 0.45015 Eigenvalues --- 0.45019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00907 -0.03675 0.02768 Iteration 1 RMS(Cart)= 0.00011380 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92370 0.00001 -0.00005 0.00004 -0.00001 1.92369 R2 1.92370 0.00001 -0.00005 0.00004 -0.00001 1.92369 R3 1.92374 -0.00001 -0.00005 -0.00001 -0.00005 1.92368 A1 1.84541 0.00000 0.00014 0.00004 0.00019 1.84560 A2 1.84543 0.00001 0.00016 0.00001 0.00017 1.84560 A3 1.84543 0.00001 0.00016 0.00001 0.00017 1.84560 D1 -1.95206 -0.00001 -0.00030 -0.00005 -0.00035 -1.95241 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.984435D-09 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) 105.7343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7353 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7354 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.758580 -1.241896 0.816505 2 1 0 -1.360994 -2.179020 0.816503 3 1 0 -1.360977 -0.773341 1.628073 4 1 0 -1.361003 -0.773325 0.004906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017977 0.000000 3 H 1.017976 1.623139 0.000000 4 H 1.017998 1.623167 1.623167 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7106152 293.7003251 190.3314600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30569 -0.84468 -0.45029 -0.45029 -0.25320 Alpha virt. eigenvalues -- 0.07984 0.16922 0.16922 0.67849 0.67850 Alpha virt. eigenvalues -- 0.71436 0.87554 0.87555 0.88559 1.13380 Alpha virt. eigenvalues -- 1.41875 1.41875 1.83036 2.09383 2.24230 Alpha virt. eigenvalues -- 2.24233 2.34624 2.34625 2.79277 2.95058 Alpha virt. eigenvalues -- 2.95060 3.19845 3.42899 3.42901 3.90455 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703134 0.337953 0.337953 0.337950 2 H 0.337953 0.487793 -0.032373 -0.032371 3 H 0.337953 -0.032373 0.487793 -0.032371 4 H 0.337950 -0.032371 -0.032371 0.487797 Mulliken atomic charges: 1 1 N -0.716991 2 H 0.238998 3 H 0.238998 4 H 0.238995 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): = 205.5895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8469 Y= 0.0000 Z= 0.0000 Tot= 1.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7775 YY= -6.1596 ZZ= -6.1596 XY= -2.2937 XZ= 1.5081 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7453 YY= 2.8726 ZZ= 2.8726 XY= -2.2937 XZ= 1.5081 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3989 YYY= 22.1801 ZZZ= -15.0879 XYY= 13.7955 XXY= 18.3520 XXZ= -12.0660 XZZ= 12.1785 YZZ= 8.4181 YYZ= -5.0293 XYZ= -1.8728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.4801 YYYY= -62.8983 ZZZZ= -34.3554 XXXY= -73.7672 XXXZ= 48.4998 YYYX= -43.3744 YYYZ= 18.1100 ZZZX= 27.8204 ZZZY= 20.6203 XXYY= -45.4032 XXZZ= -32.4640 YYZZ= -18.7543 XXYZ= 14.9847 YYXZ= 11.2641 ZZXY= -16.0727 N-N= 1.189445671747D+01 E-N=-1.556684090600D+02 KE= 5.604586825259D+01 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|H3N1|AJG110|26-Feb-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafine| |NH3_Optimisation_v2||0,1|N,-1.7585798332,-1.241896283,0.8165047764|H, -1.3609937572,-2.1790204168,0.8165032069|H,-1.3609768907,-0.7733406155 ,1.6280730747|H,-1.3610025189,-0.7733246847,0.004905942||Version=EM64W -G09RevC.01|HF=-56.5577687|RMSD=1.706e-009|RMSF=1.218e-005|Dipole=0.72 6633,-0.0000026,-0.000011|Quadrupole=-4.271454,2.1357336,2.1357204,-1. 705283,1.1212377,-0.0000051|PG=C01 [X(H3N1)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:19:11 2013.