Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8396. 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. 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 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: EM64W-G09RevD.01 13-Apr-2013 09-May-2018 ****************************************** %chk=H:\Labs\Inorg Comp\MLN_nh3_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. -0.00005 -0.09692 H 0.73307 -0.63397 0.2262 H -0.91569 -0.31765 0.22618 H 0.18264 0.952 0.22606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 estimate D2E/DX2 ! ! R2 R(1,3) 1.0216 estimate D2E/DX2 ! ! R3 R(1,4) 1.0218 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5017 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4824 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.4811 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -122.5896 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 -0.000004 -0.000054 -0.096919 2 1 0 0.733074 -0.633970 0.226196 3 1 0 -0.915689 -0.317653 0.226179 4 1 0 0.182642 0.952003 0.226061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021595 0.000000 3 H 1.021636 1.678832 0.000000 4 H 1.021806 1.678775 1.678796 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000004 -0.000054 -0.096919 2 1 0 0.732115 -0.635078 0.226196 3 1 0 -0.916168 -0.316268 0.226179 4 1 0 0.184082 0.951726 0.226061 --------------------------------------------------------------------- Rotational constants (GHZ): 300.8774608 300.8574593 177.9236063 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8225534311 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 30 RedAO= T EigKep= 2.31D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=992486. 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(RB3LYP) = -56.5564023108 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30215 -0.83268 -0.45327 -0.45319 -0.23938 Alpha virt. eigenvalues -- 0.08079 0.17065 0.17070 0.69036 0.69042 Alpha virt. eigenvalues -- 0.71689 0.84471 0.87623 0.87631 1.10394 Alpha virt. eigenvalues -- 1.43652 1.43659 1.90006 2.06369 2.18048 Alpha virt. eigenvalues -- 2.18053 2.41578 2.41604 2.67187 2.96743 Alpha virt. eigenvalues -- 2.96746 3.21698 3.40331 3.40339 3.93140 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697947 0.345903 0.345896 0.345866 2 H 0.345903 0.470356 -0.030735 -0.030746 3 H 0.345896 -0.030735 0.470369 -0.030745 4 H 0.345866 -0.030746 -0.030745 0.470451 Mulliken charges: 1 1 N -0.735612 2 H 0.245223 3 H 0.245216 4 H 0.245174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 1.5790 Tot= 1.5790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9335 YY= -5.9342 ZZ= -8.9096 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9922 YY= 0.9916 ZZ= -1.9838 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5003 YYY= 0.7755 ZZZ= 1.3602 XYY= 0.5004 XXY= -0.7750 XXZ= 0.7518 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5662 YYYY= -9.5673 ZZZZ= -9.3806 XXXY= -0.0004 XXXZ= -0.1578 YYYX= 0.0000 YYYZ= 0.2443 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -3.1893 XXZZ= -3.3045 YYZZ= -3.3048 XXYZ= -0.2445 YYXZ= 0.1578 ZZXY= -0.0001 N-N= 1.182255343106D+01 E-N=-1.555173320822D+02 KE= 5.599091470787D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004982 0.000176614 -0.006349005 2 1 -0.007240461 0.006237638 0.002141293 3 1 0.009065035 0.003124951 0.002130148 4 1 -0.001829555 -0.009539203 0.002077564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009539203 RMS 0.005255127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008558371 RMS 0.006778252 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 0.44085 R2 0.00000 0.44078 R3 0.00000 0.00000 0.44051 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 0.00740 ITU= 0 Eigenvalues --- 0.05056 0.16000 0.16000 0.44051 0.44078 Eigenvalues --- 0.44085 RFO step: Lambda=-2.16369496D-03 EMin= 5.05639415D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04761064 RMS(Int)= 0.00410837 Iteration 2 RMS(Cart)= 0.00219240 RMS(Int)= 0.00334301 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00334300 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00334300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93053 -0.00839 0.00000 -0.01894 -0.01894 1.91160 R2 1.93061 -0.00842 0.00000 -0.01902 -0.01902 1.91160 R3 1.93093 -0.00856 0.00000 -0.01933 -0.01933 1.91160 A1 1.92862 -0.00060 0.00000 -0.05204 -0.05814 1.87048 A2 1.92828 -0.00498 0.00000 -0.05673 -0.05927 1.86901 A3 1.92826 -0.00498 0.00000 -0.05672 -0.05926 1.86900 D1 -2.13959 0.00756 0.00000 0.14331 0.13801 -2.00158 Item Value Threshold Converged? Maximum Force 0.008558 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.073074 0.001800 NO RMS Displacement 0.048568 0.001200 NO Predicted change in Energy=-1.008653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000041 -0.000194 -0.135588 2 1 0 0.711002 -0.614457 0.239085 3 1 0 -0.887943 -0.307681 0.239064 4 1 0 0.177005 0.922658 0.238956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011574 0.000000 3 H 1.011574 1.628109 0.000000 4 H 1.011576 1.627229 1.627221 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000003 -0.000112 -0.112387 2 1 0 0.816009 -0.465984 0.262286 3 1 0 -0.812086 -0.472795 0.262265 4 1 0 -0.003942 0.939561 0.262158 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3235628 299.9791171 189.3125598 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9609987457 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Labs\Inorg Comp\MLN_nh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995238 0.000033 -0.000005 -0.097472 Ang= 11.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=992486. 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(RB3LYP) = -56.5576218192 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000021511 0.000114611 -0.007693513 2 1 0.002360055 -0.002171475 0.002581404 3 1 -0.002996768 -0.001145028 0.002581035 4 1 0.000615202 0.003201892 0.002531073 ------------------------------------------------------------------- Cartesian Forces: Max 0.007693513 RMS 0.003029617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003965914 RMS 0.002740744 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= -1.22D-03 DEPred=-1.01D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2433D-01 Trust test= 1.21D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48692 R2 0.04617 0.48704 R3 0.04672 0.04681 0.48787 A1 -0.03256 -0.03269 -0.03322 0.12220 A2 -0.01141 -0.01148 -0.01172 -0.03814 0.12772 A3 -0.01140 -0.01147 -0.01171 -0.03813 -0.03227 D1 -0.03308 -0.03317 -0.03361 0.00349 -0.00692 A3 D1 A3 0.12774 D1 -0.00692 0.02464 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04008 0.15143 0.16000 0.44061 0.44082 Eigenvalues --- 0.58058 RFO step: Lambda=-1.94740304D-04 EMin= 4.00822248D-02 Quartic linear search produced a step of 0.07104. Iteration 1 RMS(Cart)= 0.01218742 RMS(Int)= 0.00060541 Iteration 2 RMS(Cart)= 0.00025970 RMS(Int)= 0.00053816 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91160 0.00393 -0.00135 0.00870 0.00735 1.91895 R2 1.91160 0.00393 -0.00135 0.00870 0.00735 1.91894 R3 1.91160 0.00397 -0.00137 0.00876 0.00739 1.91899 A1 1.87048 -0.00038 -0.00413 -0.01533 -0.02044 1.85003 A2 1.86901 -0.00125 -0.00421 -0.01529 -0.01987 1.84914 A3 1.86900 -0.00124 -0.00421 -0.01527 -0.01986 1.84914 D1 -2.00158 0.00163 0.00980 0.03229 0.04122 -1.96036 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.002741 0.000300 NO Maximum Displacement 0.026396 0.001800 NO RMS Displacement 0.012271 0.001200 NO Predicted change in Energy=-1.081627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000029 -0.000114 -0.149556 2 1 0 0.708286 -0.612294 0.243755 3 1 0 -0.884620 -0.306680 0.243732 4 1 0 0.176386 0.919414 0.243587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015464 0.000000 3 H 1.015461 1.621958 0.000000 4 H 1.015487 1.621433 1.621431 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000001 -0.000079 -0.117974 2 1 0 0.811679 -0.466613 0.275337 3 1 0 -0.810277 -0.469050 0.275314 4 1 0 -0.001411 0.936217 0.275169 --------------------------------------------------------------------- Rotational constants (GHZ): 295.7066977 295.5085314 190.6955611 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9224067396 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Labs\Inorg Comp\MLN_nh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000019 -0.000001 0.001342 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=992486. 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(RB3LYP) = -56.5577545176 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019376 0.000087776 -0.002438420 2 1 0.001230443 -0.001144867 0.000825152 3 1 -0.001569422 -0.000609058 0.000826309 4 1 0.000319603 0.001666149 0.000786959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438420 RMS 0.001171676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871060 RMS 0.001225928 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-04 DEPred=-1.08D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 8.4853D-01 1.6619D-01 Trust test= 1.23D+00 RLast= 5.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44533 R2 0.00455 0.44540 R3 0.00488 0.00495 0.44580 A1 -0.01193 -0.01207 -0.01247 0.11170 A2 0.00544 0.00539 0.00514 -0.04950 0.12298 A3 0.00544 0.00539 0.00513 -0.04948 -0.03701 D1 -0.03167 -0.03181 -0.03206 0.00723 -0.01484 A3 D1 A3 0.12299 D1 -0.01482 0.04228 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04251 0.15083 0.16000 0.44061 0.44081 Eigenvalues --- 0.45955 RFO step: Lambda=-1.22699893D-05 EMin= 4.25139974D-02 Quartic linear search produced a step of 0.30460. Iteration 1 RMS(Cart)= 0.00273725 RMS(Int)= 0.00010198 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00010119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91895 0.00187 0.00224 0.00235 0.00459 1.92354 R2 1.91894 0.00187 0.00224 0.00236 0.00460 1.92354 R3 1.91899 0.00187 0.00225 0.00233 0.00458 1.92358 A1 1.85003 -0.00009 -0.00623 0.00214 -0.00427 1.84576 A2 1.84914 -0.00005 -0.00605 0.00293 -0.00319 1.84594 A3 1.84914 -0.00005 -0.00605 0.00292 -0.00319 1.84595 D1 -1.96036 0.00015 0.01255 -0.00490 0.00749 -1.95288 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-1.405252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000005 0.000059 -0.152499 2 1 0 0.708780 -0.613075 0.244761 3 1 0 -0.885370 -0.307224 0.244738 4 1 0 0.176608 0.920567 0.244518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017895 0.000000 3 H 1.017894 1.623224 0.000000 4 H 1.017912 1.623350 1.623350 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000014 0.000000 -0.119151 2 1 0 -0.467413 -0.812335 0.278006 3 1 0 -0.469918 0.810888 0.278006 4 1 0 0.937231 0.001445 0.278048 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8277145 293.7808012 190.2961989 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8952556854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Labs\Inorg Comp\MLN_nh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707121 -0.000101 0.000091 0.707093 Ang= -90.00 deg. Keep R1 ints in memory in canonical form, NReq=992486. 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(RB3LYP) = -56.5577687011 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000126 -0.000001506 -0.000090275 2 1 0.000036046 -0.000014093 0.000029802 3 1 -0.000039030 0.000000218 0.000030002 4 1 0.000002858 0.000015381 0.000030471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090275 RMS 0.000034320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045587 RMS 0.000031859 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-05 DEPred=-1.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7701D-02 Trust test= 1.01D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43912 R2 -0.00169 0.43912 R3 -0.00014 -0.00011 0.44199 A1 0.00201 0.00190 0.00151 0.10969 A2 0.01007 0.01002 0.00972 -0.04902 0.12226 A3 0.01008 0.01003 0.00973 -0.04900 -0.03773 D1 -0.01508 -0.01518 -0.01518 0.00379 -0.01328 A3 D1 A3 0.12228 D1 -0.01327 0.03672 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04077 0.14899 0.16000 0.43920 0.44081 Eigenvalues --- 0.44360 RFO step: Lambda=-2.28774642D-08 EMin= 4.07722797D-02 Quartic linear search produced a step of 0.03053. Iteration 1 RMS(Cart)= 0.00021494 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92354 0.00005 0.00014 0.00000 0.00014 1.92369 R2 1.92354 0.00005 0.00014 0.00000 0.00014 1.92369 R3 1.92358 0.00003 0.00014 -0.00004 0.00010 1.92367 A1 1.84576 0.00001 -0.00013 -0.00008 -0.00021 1.84556 A2 1.84594 -0.00003 -0.00010 -0.00030 -0.00040 1.84554 A3 1.84595 -0.00003 -0.00010 -0.00030 -0.00040 1.84554 D1 -1.95288 0.00002 0.00023 0.00034 0.00057 -1.95231 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.358389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0179 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7648 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7649 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000005 0.000059 -0.152499 2 1 0 0.708780 -0.613075 0.244761 3 1 0 -0.885370 -0.307224 0.244738 4 1 0 0.176608 0.920567 0.244518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017895 0.000000 3 H 1.017894 1.623224 0.000000 4 H 1.017912 1.623350 1.623350 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000014 0.000000 -0.119151 2 1 0 -0.467413 -0.812335 0.278006 3 1 0 -0.469918 0.810888 0.278006 4 1 0 0.937231 0.001445 0.278048 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8277145 293.7808012 190.2961989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30564 -0.84465 -0.45035 -0.45032 -0.25313 Alpha virt. eigenvalues -- 0.07988 0.16926 0.16926 0.67852 0.67856 Alpha virt. eigenvalues -- 0.71438 0.87560 0.87561 0.88549 1.13360 Alpha virt. eigenvalues -- 1.41882 1.41886 1.83080 2.09372 2.24206 Alpha virt. eigenvalues -- 2.24215 2.34670 2.34676 2.79229 2.95094 Alpha virt. eigenvalues -- 2.95100 3.19882 3.42895 3.42900 3.90477 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703008 0.338032 0.338032 0.338033 2 H 0.338032 0.487672 -0.032374 -0.032363 3 H 0.338032 -0.032374 0.487672 -0.032363 4 H 0.338033 -0.032363 -0.032363 0.487654 Mulliken charges: 1 1 N -0.717106 2 H 0.239033 3 H 0.239033 4 H 0.239040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1580 YY= -6.1586 ZZ= -8.7229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8552 YY= 0.8546 ZZ= -1.7098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7690 YYY= -0.0036 ZZZ= 1.6134 XYY= -0.7692 XXY= 0.0036 XXZ= 0.8493 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.8491 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7146 YYYY= -9.7146 ZZZZ= -9.7113 XXXY= 0.0000 XXXZ= 0.3115 YYYX= 0.0000 YYYZ= -0.0014 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2733 YYZZ= -3.2733 XXYZ= 0.0014 YYXZ= -0.3114 ZZXY= 0.0000 N-N= 1.189525568542D+01 E-N=-1.556702490534D+02 KE= 5.604605494857D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|H3N1|ML5816|09-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||NH3 optimisation||0,1|N,0.0000052213,0.0000587713,-0.1524994078 |H,0.7087796711,-0.6130753052,0.2447605689|H,-0.885369606,-0.307224177 6,0.2447381845|H,0.1766077136,0.9205667115,0.2445176544||Version=EM64W -G09RevD.01|State=1-A|HF=-56.5577687|RMSD=3.113e-009|RMSF=3.432e-005|D ipole=0.0000061,0.0000832,0.7261488|Quadrupole=0.6353858,0.6357809,-1. 2711666,0.0000799,-0.0000395,-0.0003462|PG=C01 [X(H3N1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 22:16:21 2018.