Entering Link 1 = C:\G09W\l1.exe PID= 4624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3210\3rd year labs\Computational Labs\3rdyearlab\Week 1\ NH3\NH3_OPT.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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=-5/1,2,3; 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=-5/1,2,3; 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 OPT ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.18851 1.04434 -0.14675 H 0.14481 0.10153 -0.14675 H 0.14483 1.51574 0.66974 H 0.14483 1.51574 -0.96325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.188508 1.044340 -0.146754 2 1 0 0.144814 0.101527 -0.146754 3 1 0 0.144832 1.515741 0.669743 4 1 0 0.144832 1.515741 -0.963251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632994 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520366 311.9518306 188.0456389 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 12.0848811187 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566413666 A.U. after 10 cycles Convg = 0.5201D-09 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken atomic charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 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): = 66.0069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0994 YY= -5.9782 ZZ= -5.9781 XY= 1.7177 XZ= -0.2414 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0808 YY= 1.0404 ZZ= 1.0404 XY= 1.7177 XZ= -0.2414 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8365 YYY= -19.5589 ZZZ= 2.6319 XYY= 3.0912 XXY= -9.5028 XXZ= 1.3354 XZZ= 1.3327 YZZ= -5.4140 YYZ= 0.8773 XYZ= -0.2521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2444 YYYY= -51.9043 ZZZZ= -10.0926 XXXY= 4.0066 XXXZ= -0.5630 YYYX= 5.7348 YYYZ= 2.8703 ZZZX= -0.5764 ZZZY= 2.3836 XXYY= -13.3218 XXZZ= -3.5935 YYZZ= -8.0235 XXYZ= 1.3946 YYXZ= -0.4536 ZZXY= 1.5950 N-N= 1.208488111869D+01 E-N=-1.560985941015D+02 KE= 5.610338490084D+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 -0.019935852 -0.000003061 -0.000000006 2 1 0.006645382 -0.010140536 0.000000000 3 1 0.006645236 0.005071800 0.008782604 4 1 0.006645233 0.005071797 -0.008782598 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935852 RMS 0.008358940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011777050 RMS 0.008020975 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35394921D-03 EMin= 5.63503267D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019126 RMS(Int)= 0.00124289 Iteration 2 RMS(Cart)= 0.00078137 RMS(Int)= 0.00088264 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02462 0.02462 1.91435 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02910 1.88154 A2 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 A3 1.91063 -0.00294 0.00000 -0.03065 -0.03135 1.87928 D1 -2.09439 0.00411 0.00000 0.07120 0.06982 -2.02457 Item Value Threshold Converged? Maximum Force 0.011777 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046120 0.001800 NO RMS Displacement 0.020270 0.001200 NO Predicted change in Energy=-6.693328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.212913 1.044157 -0.146440 2 1 0 0.152908 0.099485 -0.147305 3 1 0 0.152926 1.517240 0.671232 4 1 0 0.153050 1.516467 -0.964503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013030 0.000000 3 H 1.013032 1.637080 0.000000 4 H 1.013032 1.635741 1.635735 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): 300.7465407 300.2195953 187.3125642 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 11.9400386436 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575569765 A.U. after 9 cycles Convg = 0.6995D-08 -V/T = 2.0090 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 -0.007627017 0.000086719 -0.000155665 2 1 0.002569283 -0.001119922 0.000150542 3 1 0.002565569 0.000431169 0.001047068 4 1 0.002492165 0.000602035 -0.001041945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627017 RMS 0.002607755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002731168 RMS 0.001994198 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= -9.16D-04 DEPred=-6.69D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9250D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48629 R2 0.00939 0.48625 R3 0.00883 0.00881 0.48514 A1 0.04171 0.04171 0.04171 0.14418 A2 0.03279 0.03280 0.03285 -0.01723 0.14257 A3 0.03279 0.03279 0.03285 -0.01724 -0.01743 D1 0.00932 0.00932 0.00924 0.00269 0.00119 A3 D1 A3 0.14256 D1 0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15173 0.16000 0.47687 0.47688 Eigenvalues --- 0.51128 RFO step: Lambda=-1.99542645D-04 EMin= 3.86316640D-02 Quartic linear search produced a step of 0.56058. Iteration 1 RMS(Cart)= 0.02406835 RMS(Int)= 0.00194521 Iteration 2 RMS(Cart)= 0.00095166 RMS(Int)= 0.00166095 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91435 0.00197 0.01380 -0.00350 0.01030 1.92465 R2 1.91435 0.00197 0.01380 -0.00349 0.01031 1.92466 R3 1.91435 0.00202 0.01380 -0.00333 0.01047 1.92482 A1 1.88154 -0.00057 -0.01631 -0.02076 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01757 -0.01962 -0.03830 1.84099 A3 1.87928 -0.00202 -0.01757 -0.01962 -0.03831 1.84097 D1 -2.02457 0.00273 0.03914 0.04424 0.08064 -1.94393 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.050322 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-2.157778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.239542 1.044285 -0.146666 2 1 0 0.161826 0.108224 -0.146847 3 1 0 0.161844 1.512474 0.663893 4 1 0 0.161842 1.512365 -0.957397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018483 0.000000 3 H 1.018488 1.621486 0.000000 4 H 1.018574 1.621297 1.621290 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): 292.9600062 292.8887282 190.7543633 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 11.8898484769 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577650521 A.U. after 9 cycles Convg = 0.7624D-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 0.000983551 0.000048414 -0.000084885 2 1 -0.000308887 0.000033212 0.000027502 3 1 -0.000316386 -0.000040123 -0.000014704 4 1 -0.000358277 -0.000041503 0.000072087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983551 RMS 0.000330580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361341 RMS 0.000261558 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-2.16D-04 R= 9.64D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1990D-01 Trust test= 9.64D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48897 R2 0.01207 0.48893 R3 0.01199 0.01198 0.48880 A1 0.05828 0.05829 0.05844 0.13381 A2 0.03657 0.03658 0.03644 -0.02924 0.13652 A3 0.03656 0.03657 0.03643 -0.02925 -0.02349 D1 0.02451 0.02452 0.02493 0.00859 -0.00449 A3 D1 A3 0.13651 D1 -0.00450 0.02869 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15076 0.16000 0.47688 0.47689 Eigenvalues --- 0.52063 RFO step: Lambda=-1.16259725D-07 EMin= 4.27680833D-02 Quartic linear search produced a step of -0.10980. Iteration 1 RMS(Cart)= 0.00280572 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00015 -0.00113 0.00016 -0.00097 1.92368 R2 1.92466 -0.00015 -0.00113 0.00016 -0.00098 1.92369 R3 1.92482 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00441 -0.00048 0.00413 1.84553 A2 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 A3 1.84097 0.00036 0.00421 0.00039 0.00468 1.84565 D1 -1.94393 -0.00035 -0.00885 0.00022 -0.00845 -1.95238 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236577 1.044340 -0.146760 2 1 0 0.160853 0.107161 -0.146721 3 1 0 0.160871 1.512897 0.664878 4 1 0 0.160823 1.512951 -0.958415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476909 293.7133659 190.3064834 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 11.8944654673 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=1020743. SCF Done: E(RB3LYP) = -56.5577685597 A.U. after 7 cycles Convg = 0.8710D-09 -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 0.000007081 0.000000899 -0.000004137 2 1 0.000003004 0.000004440 -0.000009228 3 1 -0.000004031 0.000006516 -0.000008038 4 1 -0.000006055 -0.000011855 0.000021403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021403 RMS 0.000008853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024199 RMS 0.000011729 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3801D-01 3.4892D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48956 R2 0.01266 0.48952 R3 0.01209 0.01207 0.48801 A1 0.04831 0.04833 0.04837 0.12603 A2 0.03254 0.03255 0.03338 -0.03185 0.13752 A3 0.03254 0.03254 0.03338 -0.03185 -0.02248 D1 0.01773 0.01774 0.01707 0.00409 -0.00782 A3 D1 A3 0.13752 D1 -0.00783 0.02811 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47661 0.47688 Eigenvalues --- 0.52065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99707 0.00293 Iteration 1 RMS(Cart)= 0.00005286 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 -0.00001 0.00008 0.00007 1.84561 A2 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95238 0.00000 0.00002 -0.00006 -0.00003 -1.95241 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.629678D-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) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236577 1.044340 -0.146760 2 1 0 0.160853 0.107161 -0.146721 3 1 0 0.160871 1.512897 0.664878 4 1 0 0.160823 1.512951 -0.958415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476909 293.7133659 190.3064834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239014 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): = 66.7681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1559 YY= -6.1592 ZZ= -6.1590 XY= 1.9282 XZ= -0.2709 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9979 YY= 0.9988 ZZ= 0.9990 XY= 1.9282 XZ= -0.2709 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7610 YYY= -20.0657 ZZZ= 2.7116 XYY= 3.5859 XXY= -9.5619 XXZ= 1.3437 XZZ= 1.6120 YZZ= -5.6631 YYZ= 0.9035 XYZ= -0.2829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2032 YYYY= -53.2328 ZZZZ= -10.5121 XXXY= 4.9721 XXXZ= -0.6987 YYYX= 6.8075 YYYZ= 2.9441 ZZZX= -0.6981 ZZZY= 2.4933 XXYY= -13.5436 XXZZ= -3.7550 YYZZ= -8.4825 XXYZ= 1.4033 YYXZ= -0.5262 ZZXY= 1.9048 N-N= 1.189446546729D+01 E-N=-1.556684609915D+02 KE= 5.604582097130D+01 1|1|UNPC-CHWS-LAP87|FOpt|RB3LYP|6-31G(d,p)|H3N1|AG3210|25-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 OPT||0,1|N,-0.236 5772712,1.0443401502,-0.1467596635|H,0.160852753,0.1071606243,-0.14672 10342|H,0.160871174,1.5128967698,0.6648783083|H,0.1608234142,1.5129511 557,-0.9584145806||Version=EM64W-G09RevC.01|HF=-56.5577686|RMSD=8.710e -010|RMSF=8.853e-006|Dipole=0.7264298,-0.0000059,0.|Quadrupole=-1.4853 779,0.7426137,0.7427642,1.4336023,-0.2013849,-0.0001314|PG=C01 [X(H3N1 )]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 12:49:24 2013.