Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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 08-May-2018 ****************************************** %chk=H:\3rdyearlab\nh3_6-31g_opt.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 6-31g(d,p) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.00001 0. -0.09694 H -0.54605 0.80074 0.22618 H 0.96647 0.07251 0.2262 H -0.42047 -0.87323 0.22619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0217 estimate D2E/DX2 ! ! R2 R(1,3) 1.0216 estimate D2E/DX2 ! ! R3 R(1,4) 1.0216 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4847 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.482 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.4857 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -122.5709 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 0.000007 -0.000003 -0.096938 2 1 0 -0.546051 0.800741 0.226180 3 1 0 0.966470 0.072511 0.226199 4 1 0 -0.420466 -0.873234 0.226188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021653 0.000000 3 H 1.021629 1.678701 0.000000 4 H 1.021636 1.678679 1.678697 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 -0.000007 0.000003 -0.096938 2 1 0 0.554906 -0.794630 0.226180 3 1 0 -0.965605 -0.083235 0.226199 4 1 0 0.410747 0.877847 0.226188 --------------------------------------------------------------------- Rotational constants (GHZ): 300.8864198 300.8781132 177.9465786 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 11.8230353116 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) = -56.5564064782 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -- -14.30214 -0.83270 -0.45325 -0.45323 -0.23940 Alpha virt. eigenvalues -- 0.08080 0.17068 0.17069 0.69036 0.69038 Alpha virt. eigenvalues -- 0.71689 0.84478 0.87628 0.87629 1.10397 Alpha virt. eigenvalues -- 1.43653 1.43654 1.90002 2.06374 2.18060 Alpha virt. eigenvalues -- 2.18061 2.41587 2.41591 2.67204 2.96752 Alpha virt. eigenvalues -- 2.96753 3.21706 3.40341 3.40342 3.93140 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697918 0.345891 0.345895 0.345894 2 H 0.345891 0.470404 -0.030744 -0.030746 3 H 0.345895 -0.030744 0.470390 -0.030744 4 H 0.345894 -0.030746 -0.030744 0.470397 Mulliken charges: 1 1 N -0.735598 2 H 0.245196 3 H 0.245203 4 H 0.245199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 1.5792 Tot= 1.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9340 YY= -5.9341 ZZ= -8.9093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9918 YY= 0.9917 ZZ= -1.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8918 YYY= 0.2353 ZZZ= 1.3605 XYY= 0.8919 XXY= -0.2353 XXZ= 0.7518 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7518 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5667 YYYY= -9.5668 ZZZZ= -9.3806 XXXY= 0.0000 XXXZ= -0.2814 YYYX= 0.0000 YYYZ= 0.0742 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1889 XXZZ= -3.3044 YYZZ= -3.3045 XXYZ= -0.0742 YYXZ= 0.2813 ZZXY= 0.0000 N-N= 1.182303531163D+01 E-N=-1.555183983469D+02 KE= 5.599113351195D+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 -0.000017482 0.000011045 -0.006366876 2 1 0.005406953 -0.007923471 0.002117940 3 1 -0.009548823 -0.000717180 0.002126046 4 1 0.004159351 0.008629607 0.002122890 ------------------------------------------------------------------- Cartesian Forces: Max 0.009548823 RMS 0.005240318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008430264 RMS 0.006758068 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 0.44075 R2 0.00000 0.44079 R3 0.00000 0.00000 0.44078 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 0.00742 ITU= 0 Eigenvalues --- 0.05059 0.16000 0.16000 0.44075 0.44078 Eigenvalues --- 0.44079 RFO step: Lambda=-2.15518774D-03 EMin= 5.05890934D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04752064 RMS(Int)= 0.00409812 Iteration 2 RMS(Cart)= 0.00218578 RMS(Int)= 0.00333641 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00333640 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00333640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93065 -0.00843 0.00000 -0.01903 -0.01903 1.91161 R2 1.93060 -0.00841 0.00000 -0.01899 -0.01899 1.91161 R3 1.93061 -0.00842 0.00000 -0.01900 -0.01900 1.91161 A1 1.92832 -0.00058 0.00000 -0.05181 -0.05790 1.87042 A2 1.92827 -0.00499 0.00000 -0.05671 -0.05925 1.86903 A3 1.92834 -0.00499 0.00000 -0.05676 -0.05930 1.86904 D1 -2.13927 0.00754 0.00000 0.14301 0.13772 -2.00155 Item Value Threshold Converged? Maximum Force 0.008430 0.000450 NO RMS Force 0.006758 0.000300 NO Maximum Displacement 0.072985 0.001800 NO RMS Displacement 0.048478 0.001200 NO Predicted change in Energy=-1.004579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000097 0.000211 -0.135560 2 1 0 -0.529755 0.776246 0.239038 3 1 0 0.937160 0.069967 0.239062 4 1 0 -0.407542 -0.846409 0.239089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011581 0.000000 3 H 1.011580 1.628087 0.000000 4 H 1.011581 1.627251 1.627257 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 -0.000124 -0.112387 2 1 0 0.812436 -0.472157 0.262350 3 1 0 -0.815642 -0.466594 0.262353 4 1 0 0.003217 0.939619 0.262005 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3104878 299.9855788 189.3097954 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 11.9609245802 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:\3rdyearlab\nh3_6-31g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976526 0.000187 -0.000033 -0.215398 Ang= 24.88 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) = -56.5576219492 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000048812 -0.000098276 -0.007688989 2 1 -0.001726174 0.002697699 0.002578047 3 1 0.003185635 0.000332162 0.002578835 4 1 -0.001410649 -0.002931585 0.002532106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007688989 RMS 0.003026836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959796 RMS 0.002737846 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=-1.00D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2331D-01 Trust test= 1.21D+00 RLast= 1.74D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48723 R2 0.04643 0.48718 R3 0.04664 0.04659 0.48758 A1 -0.03280 -0.03272 -0.03274 0.12237 A2 -0.01151 -0.01146 -0.01142 -0.03814 0.12764 A3 -0.01149 -0.01145 -0.01140 -0.03817 -0.03238 D1 -0.03325 -0.03320 -0.03331 0.00353 -0.00694 A3 D1 A3 0.12760 D1 -0.00696 0.02467 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04008 0.15135 0.16000 0.44076 0.44079 Eigenvalues --- 0.58061 RFO step: Lambda=-1.94542013D-04 EMin= 4.00758644D-02 Quartic linear search produced a step of 0.07178. Iteration 1 RMS(Cart)= 0.01220300 RMS(Int)= 0.00060851 Iteration 2 RMS(Cart)= 0.00026023 RMS(Int)= 0.00054138 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91161 0.00393 -0.00137 0.00870 0.00733 1.91894 R2 1.91161 0.00393 -0.00136 0.00870 0.00734 1.91895 R3 1.91161 0.00396 -0.00136 0.00877 0.00741 1.91902 A1 1.87042 -0.00037 -0.00416 -0.01524 -0.02039 1.85003 A2 1.86903 -0.00125 -0.00425 -0.01529 -0.01992 1.84911 A3 1.86904 -0.00125 -0.00426 -0.01530 -0.01994 1.84910 D1 -2.00155 0.00163 0.00989 0.03221 0.04121 -1.96033 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.002738 0.000300 NO Maximum Displacement 0.026425 0.001800 NO RMS Displacement 0.012287 0.001200 NO Predicted change in Energy=-1.082151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000068 0.000159 -0.149543 2 1 0 -0.527701 0.773446 0.243708 3 1 0 0.933687 0.069822 0.243734 4 1 0 -0.406094 -0.843412 0.243731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015460 0.000000 3 H 1.015462 1.621956 0.000000 4 H 1.015502 1.621425 1.621423 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 -0.000093 -0.117980 2 1 0 0.811767 -0.466424 0.275380 3 1 0 -0.810187 -0.469166 0.275377 4 1 0 -0.001586 0.936243 0.275104 --------------------------------------------------------------------- Rotational constants (GHZ): 295.7030414 295.5023471 190.6970189 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 11.9223636850 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:\3rdyearlab\nh3_6-31g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000050 0.000003 -0.002555 Ang= -0.29 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) = -56.5577545710 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000044016 -0.000095518 -0.002432464 2 1 -0.000896945 0.001426545 0.000826159 3 1 0.001673110 0.000188736 0.000825357 4 1 -0.000732150 -0.001519762 0.000780948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432464 RMS 0.001169820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872444 RMS 0.001224380 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 1.6625D-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 0.44568 R2 0.00489 0.44564 R3 0.00494 0.00490 0.44574 A1 -0.01236 -0.01228 -0.01215 0.11203 A2 0.00537 0.00540 0.00534 -0.04946 0.12299 A3 0.00539 0.00542 0.00536 -0.04950 -0.03703 D1 -0.03206 -0.03199 -0.03173 0.00736 -0.01488 A3 D1 A3 0.12296 D1 -0.01492 0.04225 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04253 0.15084 0.16000 0.44077 0.44079 Eigenvalues --- 0.45997 RFO step: Lambda=-1.22942719D-05 EMin= 4.25275739D-02 Quartic linear search produced a step of 0.30299. Iteration 1 RMS(Cart)= 0.00272882 RMS(Int)= 0.00010174 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00010096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91894 0.00187 0.00222 0.00237 0.00460 1.92354 R2 1.91895 0.00187 0.00222 0.00237 0.00459 1.92354 R3 1.91902 0.00186 0.00225 0.00231 0.00456 1.92358 A1 1.85003 -0.00009 -0.00618 0.00210 -0.00426 1.84577 A2 1.84911 -0.00005 -0.00604 0.00293 -0.00317 1.84594 A3 1.84910 -0.00005 -0.00604 0.00294 -0.00317 1.84594 D1 -1.96033 0.00015 0.01249 -0.00486 0.00746 -1.95288 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-1.399250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000010 -0.000007 -0.152473 2 1 0 -0.527978 0.774332 0.244711 3 1 0 0.934553 0.070159 0.244736 4 1 0 -0.406604 -0.844470 0.244656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017892 0.000000 3 H 1.017893 1.623224 0.000000 4 H 1.017914 1.623346 1.623345 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 -0.000002 -0.119152 2 1 0 0.470973 0.810264 0.278031 3 1 0 0.466303 -0.812952 0.278057 4 1 0 -0.937250 0.002700 0.277976 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8272469 293.7819273 190.2970270 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 11.8952697942 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:\3rdyearlab\nh3_6-31g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708720 -0.000094 -0.000106 -0.705490 Ang= -89.74 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) = -56.5577687013 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 -0.000000469 -0.000001848 -0.000090810 2 1 -0.000031907 0.000024952 0.000030642 3 1 0.000039172 -0.000009290 0.000030454 4 1 -0.000006796 -0.000013814 0.000029714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090810 RMS 0.000034759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047484 RMS 0.000032292 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= -1.41D-05 DEPred=-1.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7575D-02 Trust test= 1.01D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43915 R2 -0.00161 0.43917 R3 -0.00013 -0.00014 0.44214 A1 0.00185 0.00192 0.00196 0.10996 A2 0.01000 0.01003 0.00990 -0.04899 0.12225 A3 0.01000 0.01002 0.00989 -0.04903 -0.03776 D1 -0.01528 -0.01522 -0.01483 0.00391 -0.01331 A3 D1 A3 0.12222 D1 -0.01335 0.03673 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04079 0.14900 0.16000 0.43934 0.44077 Eigenvalues --- 0.44374 RFO step: Lambda=-2.18624579D-08 EMin= 4.07884180D-02 Quartic linear search produced a step of 0.03100. Iteration 1 RMS(Cart)= 0.00021166 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000007 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 0.00001 0.00015 1.92369 R2 1.92354 0.00005 0.00014 0.00000 0.00015 1.92369 R3 1.92358 0.00003 0.00014 -0.00004 0.00010 1.92367 A1 1.84577 0.00001 -0.00013 -0.00008 -0.00021 1.84556 A2 1.84594 -0.00003 -0.00010 -0.00030 -0.00040 1.84554 A3 1.84594 -0.00003 -0.00010 -0.00030 -0.00039 1.84554 D1 -1.95288 0.00002 0.00023 0.00033 0.00056 -1.95231 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.339987D-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) 105.7547 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7645 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7644 -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 -0.000010 -0.000007 -0.152473 2 1 0 -0.527978 0.774332 0.244711 3 1 0 0.934553 0.070159 0.244736 4 1 0 -0.406604 -0.844470 0.244656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017892 0.000000 3 H 1.017893 1.623224 0.000000 4 H 1.017914 1.623346 1.623345 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 -0.000002 -0.119152 2 1 0 0.470973 0.810264 0.278031 3 1 0 0.466303 -0.812952 0.278057 4 1 0 -0.937250 0.002700 0.277976 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8272469 293.7819273 190.2970270 ********************************************************************** 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 -0.45034 -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 0.88550 1.13360 Alpha virt. eigenvalues -- 1.41882 1.41886 1.83080 2.09372 2.24207 Alpha virt. eigenvalues -- 2.24216 2.34670 2.34675 2.79230 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 6.703007 0.338033 0.338033 0.338033 2 H 0.338033 0.487671 -0.032374 -0.032364 3 H 0.338033 -0.032374 0.487672 -0.032364 4 H 0.338033 -0.032364 -0.032364 0.487655 Mulliken charges: 1 1 N -0.717106 2 H 0.239033 3 H 0.239033 4 H 0.239039 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= 0.0000 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= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8551 YY= 0.8546 ZZ= -1.7098 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7692 YYY= -0.0066 ZZZ= 1.6135 XYY= 0.7691 XXY= 0.0067 XXZ= 0.8492 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7145 YYYY= -9.7145 ZZZZ= -9.7113 XXXY= 0.0000 XXXZ= -0.3114 YYYX= 0.0000 YYYZ= -0.0027 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2734 YYZZ= -3.2732 XXYZ= 0.0027 YYXZ= 0.3114 ZZXY= 0.0000 N-N= 1.189526979424D+01 E-N=-1.556702799879D+02 KE= 5.604606135414D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|H3N1|SC3916|08-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||nh3 6-31g(d,p)||0,1|N,-0.0000102632,-0.0000065317,-0.1524728701 |H,-0.5279778169,0.7743320967,0.2447105843|H,0.934552559,0.0701591607, 0.2447357675|H,-0.4066044789,-0.8444697256,0.2446555183||Version=EM64W -G09RevD.01|State=1-A|HF=-56.5577687|RMSD=3.058e-009|RMSF=3.476e-005|D ipole=-0.0000102,0.0000039,0.7261519|Quadrupole=0.6354517,0.6357069,-1 .2711586,0.0001574,0.0000804,0.0000982|PG=C01 [X(H3N1)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 16:53:32 2018.