Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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 05-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_n h3_reopt_Scratch_C3v.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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 reopt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.00881 0.24967 H -0.87365 -0.5044 0.24967 H 0.87365 -0.5044 0.24967 N 0. 0. -0.107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.07 estimate D2E/DX2 ! ! R2 R(2,4) 1.07 estimate D2E/DX2 ! ! R3 R(3,4) 1.07 estimate D2E/DX2 ! ! A1 A(1,4,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,4,3) 109.4712 estimate D2E/DX2 ! ! A3 A(2,4,3) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 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 1 0 0.000000 1.008806 0.249667 2 1 0 -0.873651 -0.504403 0.249667 3 1 0 0.873651 -0.504403 0.249667 4 7 0 0.000000 0.000000 -0.107000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 N 1.070000 1.070000 1.070000 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.008806 -0.249667 2 1 0 0.873651 -0.504403 -0.249667 3 1 0 -0.873651 -0.504403 -0.249667 4 7 0 0.000000 0.000000 0.107000 --------------------------------------------------------------------- Rotational constants (GHZ): 272.4709393 272.4709393 164.2463721 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.2942822961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.29D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5500246807 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31665 -0.81666 -0.43928 -0.43928 -0.24122 Alpha virt. eigenvalues -- 0.06612 0.15434 0.15434 0.69616 0.69616 Alpha virt. eigenvalues -- 0.71479 0.81165 0.85065 0.85065 1.09677 Alpha virt. eigenvalues -- 1.43594 1.43594 1.84937 2.04272 2.12836 Alpha virt. eigenvalues -- 2.12836 2.34071 2.34071 2.63314 2.86556 Alpha virt. eigenvalues -- 2.86556 3.09103 3.34585 3.34585 3.88861 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.489108 -0.028542 -0.028542 0.326873 2 H -0.028542 0.489108 -0.028542 0.326873 3 H -0.028542 -0.028542 0.489108 0.326873 4 N 0.326873 0.326873 0.326873 6.742693 Mulliken charges: 1 1 H 0.241104 2 H 0.241104 3 H 0.241104 4 N -0.723312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 27.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6397 Tot= 1.6397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9918 YY= -5.9918 ZZ= -9.0075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0052 YY= 1.0052 ZZ= -2.0105 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0333 ZZZ= -1.3232 XYY= 0.0000 XXY= -1.0333 XXZ= -0.7989 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7989 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3003 YYYY= -10.3003 ZZZZ= -9.7910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3513 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4334 XXZZ= -3.4981 YYZZ= -3.4981 XXYZ= 0.3513 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.129428229612D+01 E-N=-1.543393680821D+02 KE= 5.579506913576D+01 Symmetry A' KE= 5.328092614673D+01 Symmetry A" KE= 2.514142989035D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.040964413 -0.007072705 2 1 0.035476222 0.020482206 -0.007072705 3 1 -0.035476222 0.020482206 -0.007072705 4 7 0.000000000 0.000000000 0.021218114 ------------------------------------------------------------------- Cartesian Forces: Max 0.040964413 RMS 0.021668962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040979186 RMS 0.027433439 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 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 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.58159552D-02 EMin= 5.08230885D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09934692 RMS(Int)= 0.00647416 Iteration 2 RMS(Cart)= 0.00334424 RMS(Int)= 0.00445489 Iteration 3 RMS(Cart)= 0.00004726 RMS(Int)= 0.00445463 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00445463 ClnCor: largest displacement from symmetrization is 2.51D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.04098 0.00000 -0.10558 -0.10488 1.91712 R2 2.02201 -0.04098 0.00000 -0.10558 -0.10488 1.91712 R3 2.02201 -0.04098 0.00000 -0.10558 -0.10488 1.91712 A1 1.91063 -0.00109 0.00000 -0.06019 -0.07134 1.83930 A2 1.91063 -0.00761 0.00000 -0.07027 -0.07134 1.83930 A3 1.91063 -0.00761 0.00000 -0.07027 -0.07134 1.83930 D1 2.09439 -0.01065 0.00000 -0.15978 -0.15418 1.94022 Item Value Threshold Converged? Maximum Force 0.040979 0.000450 NO RMS Force 0.027433 0.000300 NO Maximum Displacement 0.145612 0.001800 NO RMS Displacement 0.099244 0.001200 NO Predicted change in Energy=-8.306590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.931751 0.260771 2 1 0 -0.806920 -0.465876 0.260771 3 1 0 0.806920 -0.465876 0.260771 4 7 0 0.000000 0.000000 -0.140534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.613840 0.000000 3 H 1.613840 1.613840 0.000000 4 N 1.014498 1.014498 1.014498 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.931751 -0.280913 2 1 0 0.806920 -0.465876 -0.280913 3 1 0 -0.806920 -0.465876 -0.280913 4 7 0 0.000000 0.000000 0.120391 --------------------------------------------------------------------- Rotational constants (GHZ): 295.0459209 295.0459209 192.5355896 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.9376149376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.80D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_nh3_reopt_Scratch_C3v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=993785. 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) = -56.5577246305 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.003356550 0.000681953 2 1 -0.002906858 -0.001678275 0.000681953 3 1 0.002906858 -0.001678275 0.000681953 4 7 0.000000000 0.000000000 -0.002045858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356550 RMS 0.001811537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003352536 RMS 0.002265752 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= -7.70D-03 DEPred=-8.31D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0520D-01 Trust test= 9.27D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38461 R2 0.01231 0.38461 R3 0.01231 0.01231 0.38461 A1 -0.02680 -0.02680 -0.02680 0.15129 A2 -0.00817 -0.00817 -0.00817 -0.00817 0.15537 A3 -0.00817 -0.00817 -0.00817 -0.00817 -0.00463 D1 0.02911 0.02911 0.02911 0.00060 0.00545 A3 D1 A3 0.15537 D1 0.00545 0.01011 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06532 0.16000 0.16018 0.37230 0.37230 Eigenvalues --- 0.40944 RFO step: Lambda=-1.16295047D-06 EMin= 6.53192340D-02 Quartic linear search produced a step of -0.06634. Iteration 1 RMS(Cart)= 0.00629900 RMS(Int)= 0.00026242 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00026192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026192 ClnCor: largest displacement from symmetrization is 1.05D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91712 0.00335 0.00696 0.00035 0.00703 1.92415 R2 1.91712 0.00335 0.00696 0.00035 0.00703 1.92415 R3 1.91712 0.00335 0.00696 0.00035 0.00703 1.92415 A1 1.83930 0.00020 0.00473 -0.00249 0.00391 1.84320 A2 1.83930 0.00083 0.00473 -0.00023 0.00391 1.84320 A3 1.83930 0.00083 0.00473 -0.00023 0.00391 1.84320 D1 1.94022 0.00089 0.01023 -0.00295 0.00753 1.94774 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.009081 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-4.944957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936556 0.260362 2 1 0 -0.811082 -0.468278 0.260362 3 1 0 0.811082 -0.468278 0.260362 4 7 0 0.000000 0.000000 -0.139171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.622163 0.000000 3 H 1.622163 1.622163 0.000000 4 N 1.018216 1.018216 1.018216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936556 -0.279673 2 1 0 0.811082 -0.468278 -0.279673 3 1 0 -0.811082 -0.468278 -0.279673 4 7 0 0.000000 0.000000 0.119860 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3258811 293.3258811 190.5648816 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.8925617404 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_nh3_reopt_Scratch_C3v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577677574 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000009794 -0.000161944 2 1 -0.000008481 -0.000004897 -0.000161944 3 1 0.000008481 -0.000004897 -0.000161944 4 7 0.000000000 0.000000000 0.000485832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485832 RMS 0.000162018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196154 RMS 0.000127981 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= -4.31D-05 DEPred=-4.94D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7490D-02 Trust test= 8.72D-01 RLast= 1.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40327 R2 0.03097 0.40327 R3 0.03097 0.03097 0.40327 A1 -0.01893 -0.01893 -0.01893 0.15152 A2 0.00096 0.00096 0.00096 -0.00678 0.15789 A3 0.00096 0.00096 0.00096 -0.00678 -0.00211 D1 0.02714 0.02714 0.02714 0.00228 0.00649 A3 D1 A3 0.15789 D1 0.00649 0.00827 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06610 0.16000 0.16179 0.37230 0.37230 Eigenvalues --- 0.46714 RFO step: Lambda=-1.20684153D-06 EMin= 6.60985835D-02 Quartic linear search produced a step of 0.02330. Iteration 1 RMS(Cart)= 0.00098446 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 1.62D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92415 -0.00005 0.00016 -0.00040 -0.00024 1.92391 R2 1.92415 -0.00005 0.00016 -0.00040 -0.00024 1.92391 R3 1.92415 -0.00005 0.00016 -0.00040 -0.00024 1.92391 A1 1.84320 0.00004 0.00009 0.00143 0.00154 1.84474 A2 1.84320 0.00018 0.00009 0.00146 0.00154 1.84474 A3 1.84320 0.00018 0.00009 0.00146 0.00154 1.84474 D1 1.94774 0.00020 0.00018 0.00280 0.00299 1.95074 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-6.240631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 0.260029 2 1 0 -0.811455 -0.468494 0.260029 3 1 0 0.811455 -0.468494 0.260029 4 7 0 0.000000 0.000000 -0.138170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.622909 0.000000 3 H 1.622909 1.622909 0.000000 4 N 1.018090 1.018090 1.018090 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 -0.278740 2 1 0 0.811455 -0.468494 -0.278740 3 1 0 -0.811455 -0.468494 -0.278740 4 7 0 0.000000 0.000000 0.119460 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5687033 293.5687033 190.3897489 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.8934638283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_nh3_reopt_Scratch_C3v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577686021 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000023214 -0.000066001 2 1 0.000020104 0.000011607 -0.000066001 3 1 -0.000020104 0.000011607 -0.000066001 4 7 0.000000000 0.000000000 0.000198003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198003 RMS 0.000067014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066517 RMS 0.000051756 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-07 DEPred=-6.24D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.03D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40367 R2 0.03137 0.40367 R3 0.03137 0.03137 0.40367 A1 -0.01393 -0.01393 -0.01393 0.10985 A2 0.00940 0.00940 0.00940 -0.04907 0.12618 A3 0.00940 0.00940 0.00940 -0.04907 -0.03382 D1 0.03220 0.03220 0.03220 0.00010 0.02005 A3 D1 A3 0.12618 D1 0.02005 0.03035 ITU= 0 1 1 0 Eigenvalues --- 0.04577 0.15166 0.16000 0.37230 0.37230 Eigenvalues --- 0.47265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.40500543D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54921 -0.54921 Iteration 1 RMS(Cart)= 0.00051885 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 7.99D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92391 -0.00005 -0.00013 -0.00009 -0.00022 1.92369 R2 1.92391 -0.00005 -0.00013 -0.00009 -0.00022 1.92369 R3 1.92391 -0.00005 -0.00013 -0.00009 -0.00022 1.92369 A1 1.84474 0.00001 0.00085 0.00000 0.00084 1.84558 A2 1.84474 0.00006 0.00085 0.00000 0.00084 1.84558 A3 1.84474 0.00006 0.00085 0.00000 0.00084 1.84558 D1 1.95074 0.00007 0.00164 -0.00001 0.00164 1.95237 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.274905D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0181 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0181 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,4,2) 105.696 -DE/DX = 0.0 ! ! A2 A(1,4,3) 105.696 -DE/DX = 0.0001 ! ! A3 A(2,4,3) 105.696 -DE/DX = 0.0001 ! ! D1 D(1,4,3,2) 111.7689 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 0.260029 2 1 0 -0.811455 -0.468494 0.260029 3 1 0 0.811455 -0.468494 0.260029 4 7 0 0.000000 0.000000 -0.138170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.622909 0.000000 3 H 1.622909 1.622909 0.000000 4 N 1.018090 1.018090 1.018090 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 -0.278740 2 1 0 0.811455 -0.468494 -0.278740 3 1 0 -0.811455 -0.468494 -0.278740 4 7 0 0.000000 0.000000 0.119460 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5687033 293.5687033 190.3897489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30576 -0.84472 -0.45022 -0.45022 -0.25332 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16916 0.67842 0.67842 Alpha virt. eigenvalues -- 0.71434 0.87546 0.87546 0.88574 1.13409 Alpha virt. eigenvalues -- 1.41863 1.41863 1.82971 2.09401 2.24265 Alpha virt. eigenvalues -- 2.24265 2.34556 2.34556 2.79350 2.95005 Alpha virt. eigenvalues -- 2.95005 3.19794 3.42906 3.42906 3.90423 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.487980 -0.032380 -0.032380 0.337839 2 H -0.032380 0.487980 -0.032380 0.337839 3 H -0.032380 -0.032380 0.487980 0.337839 4 N 0.337839 0.337839 0.337839 6.703304 Mulliken charges: 1 1 H 0.238941 2 H 0.238941 3 H 0.238941 4 N -0.716822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 26.2403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8487 Tot= 1.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1615 YY= -6.1615 ZZ= -8.7210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8532 YY= 0.8532 ZZ= -1.7063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7677 ZZZ= -1.6159 XYY= 0.0000 XXY= -0.7677 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7197 YYYY= -9.7197 ZZZZ= -9.7176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189346382829D+01 E-N=-1.556661064961D+02 KE= 5.604566686164D+01 Symmetry A' KE= 5.342553513154D+01 Symmetry A" KE= 2.620131730095D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|H3N1|ACC212|05-M ar-2015|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||nh3 reopt||0,1|H,-0.0000000022,0.9369871135,0.2600292956|H ,-0.811454643,-0.4684935602,0.2600292956|H,0.8114546453,-0.4684935563, 0.2600292956|N,0.,-0.000000001,-0.1381700031||Version=EM64W-G09RevD.01 |State=1-A1|HF=-56.5577686|RMSD=1.724e-009|RMSF=6.701e-005|Dipole=0.,0 .,0.727349|Quadrupole=0.6343056,0.6343056,-1.2686112,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 15:26:00 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_nh3_reopt_Scratch_C3v.chk" --------- nh3 reopt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000022,0.9369871135,0.2600292956 H,0,-0.811454643,-0.4684935602,0.2600292956 H,0,0.8114546453,-0.4684935563,0.2600292956 N,0,0.,-0.000000001,-0.1381700031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0181 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0181 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0181 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 105.696 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 105.696 calculate D2E/DX2 analytically ! ! A3 A(2,4,3) 105.696 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 111.7689 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 0.260029 2 1 0 -0.811455 -0.468494 0.260029 3 1 0 0.811455 -0.468494 0.260029 4 7 0 0.000000 0.000000 -0.138170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.622909 0.000000 3 H 1.622909 1.622909 0.000000 4 N 1.018090 1.018090 1.018090 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936987 -0.278740 2 1 0 0.811455 -0.468494 -0.278740 3 1 0 -0.811455 -0.468494 -0.278740 4 7 0 0.000000 0.000000 0.119460 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5687033 293.5687033 190.3897489 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.8934638283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\nh3_NBO\acc_nh3_reopt_Scratch_C3v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577686021 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.60D-01 3.01D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.23D-03 2.00D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-13 2.12D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 8.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30576 -0.84472 -0.45022 -0.45022 -0.25332 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16916 0.67842 0.67842 Alpha virt. eigenvalues -- 0.71434 0.87546 0.87546 0.88574 1.13409 Alpha virt. eigenvalues -- 1.41863 1.41863 1.82971 2.09401 2.24265 Alpha virt. eigenvalues -- 2.24265 2.34556 2.34556 2.79350 2.95005 Alpha virt. eigenvalues -- 2.95005 3.19794 3.42906 3.42906 3.90423 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.487980 -0.032380 -0.032380 0.337839 2 H -0.032380 0.487980 -0.032380 0.337839 3 H -0.032380 -0.032380 0.487980 0.337839 4 N 0.337839 0.337839 0.337839 6.703304 Mulliken charges: 1 1 H 0.238941 2 H 0.238941 3 H 0.238941 4 N -0.716822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 APT charges: 1 1 H 0.130090 2 H 0.130090 3 H 0.130090 4 N -0.390271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 26.2403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8487 Tot= 1.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1615 YY= -6.1615 ZZ= -8.7210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8532 YY= 0.8532 ZZ= -1.7063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7677 ZZZ= -1.6159 XYY= 0.0000 XXY= -0.7677 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7197 YYYY= -9.7197 ZZZZ= -9.7176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189346382829D+01 E-N=-1.556661065292D+02 KE= 5.604566687792D+01 Symmetry A' KE= 5.342553514645D+01 Symmetry A" KE= 2.620131731470D+00 Exact polarizability: 9.829 0.000 9.829 0.000 0.000 6.076 Approx polarizability: 11.926 0.000 11.926 0.000 0.000 7.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0052 -0.0006 0.0009 17.6645 29.8390 29.8391 Low frequencies --- 1091.8917 1694.1940 1694.1940 Diagonal vibrational polarizability: 0.1271642 0.1271647 3.2691940 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1091.8917 1694.1940 1694.1940 Red. masses -- 1.1799 1.0644 1.0644 Frc consts -- 0.8288 1.8000 1.8000 IR Inten -- 144.7250 13.4986 13.4986 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 0.53 0.76 0.00 0.00 0.00 -0.15 -0.26 2 1 0.18 -0.11 0.53 0.08 0.39 -0.22 0.39 0.53 0.13 3 1 -0.18 -0.11 0.53 0.08 -0.39 0.22 -0.39 0.53 0.13 4 7 0.00 0.00 -0.12 -0.07 0.00 0.00 0.00 -0.07 0.00 4 5 6 A1 E E Frequencies -- 3460.2472 3588.4001 3588.4001 Red. masses -- 1.0273 1.0883 1.0883 Frc consts -- 7.2470 8.2565 8.2565 IR Inten -- 1.0819 0.2894 0.2894 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 -0.18 -0.02 0.00 0.00 0.00 0.75 -0.31 2 1 0.47 -0.27 -0.18 0.56 -0.34 -0.27 -0.34 0.17 0.15 3 1 -0.47 -0.27 -0.18 0.56 0.34 0.27 0.34 0.17 0.15 4 7 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14759 6.14759 9.47919 X -0.54219 0.84026 0.00000 Y 0.84026 0.54219 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.08906 14.08906 9.13726 Rotational constants (GHZ): 293.56870 293.56870 190.38975 Zero-point vibrational energy 90421.7 (Joules/Mol) 21.61130 (Kcal/Mol) Vibrational temperatures: 1570.99 2437.56 2437.56 4978.52 5162.90 (Kelvin) 5162.90 Zero-point correction= 0.034440 (Hartree/Particle) Thermal correction to Energy= 0.037302 Thermal correction to Enthalpy= 0.038247 Thermal correction to Gibbs Free Energy= 0.016401 Sum of electronic and zero-point Energies= -56.523329 Sum of electronic and thermal Energies= -56.520466 Sum of electronic and thermal Enthalpies= -56.519522 Sum of electronic and thermal Free Energies= -56.541368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 6.323 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.630 0.362 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285937D-07 -7.543729 -17.370079 Total V=0 0.198357D+09 8.297447 19.105578 Vib (Bot) 0.144980D-15 -15.838691 -36.469933 Vib (V=0) 0.100574D+01 0.002486 0.005725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714194D+02 1.853816 4.268569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000023213 -0.000066001 2 1 0.000020103 0.000011606 -0.000066001 3 1 -0.000020103 0.000011606 -0.000066001 4 7 0.000000000 0.000000000 0.000198002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198002 RMS 0.000067014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066517 RMS 0.000051755 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44917 R2 -0.00256 0.44917 R3 -0.00256 -0.00256 0.44917 A1 0.00873 0.00873 -0.00719 0.05331 A2 0.02144 -0.00141 0.02401 -0.04145 0.14046 A3 -0.00141 0.02144 0.02401 -0.04145 -0.02099 D1 0.01807 0.01807 0.01188 0.02524 0.00320 A3 D1 A3 0.14046 D1 0.00320 0.03088 ITU= 0 Eigenvalues --- 0.04560 0.15075 0.15966 0.44939 0.45351 Eigenvalues --- 0.45371 Angle between quadratic step and forces= 33.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052024 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.80D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92391 -0.00005 0.00000 -0.00023 -0.00023 1.92368 R2 1.92391 -0.00005 0.00000 -0.00023 -0.00023 1.92368 R3 1.92391 -0.00005 0.00000 -0.00023 -0.00023 1.92368 A1 1.84474 0.00001 0.00000 0.00084 0.00084 1.84559 A2 1.84474 0.00006 0.00000 0.00084 0.00084 1.84559 A3 1.84474 0.00006 0.00000 0.00084 0.00084 1.84559 D1 1.95074 0.00007 0.00000 0.00164 0.00164 1.95238 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.282632D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0181 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0181 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0181 -DE/DX = 0.0 ! ! A1 A(1,4,2) 105.696 -DE/DX = 0.0 ! ! A2 A(1,4,3) 105.696 -DE/DX = 0.0001 ! ! A3 A(2,4,3) 105.696 -DE/DX = 0.0001 ! ! D1 D(1,4,3,2) 111.7689 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|H3N1|ACC212|05-M ar-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 reopt||0,1|H,-0.0000000022,0.9369871135,0.2600292956| H,-0.811454643,-0.4684935602,0.2600292956|H,0.8114546453,-0.4684935563 ,0.2600292956|N,0.,-0.000000001,-0.1381700031||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-56.5577686|RMSD=1.577e-010|RMSF=6.701e-005|ZeroPoint= 0.0344398|Thermal=0.0373025|Dipole=0.,0.,0.727349|DipoleDeriv=0.161327 5,0.,0.,0.,0.0443612,-0.0939016,0.,-0.1864402,0.1845827,0.0736024,-0.0 506482,0.0813216,-0.0506481,0.1320858,0.0469511,0.1614623,0.0932204,0. 1845827,0.0736024,0.0506482,-0.0813216,0.0506481,0.1320858,0.0469511,- 0.1614623,0.0932204,0.1845827,-0.3085314,0.,0.,0.,-0.3085327,-0.000000 9,0.,-0.0000013,-0.5537482|Polar=9.8290467,0.,9.8290419,0.,-0.0000052, 6.0759911|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.05983858,0.,0.39614794, 0.,0.14166750,0.07604808,0.00026183,0.00276158,0.00243353,0.31207060,- 0.03438978,-0.01799872,0.01848203,0.14562623,0.14391592,-0.01478914,-0 .01134851,0.00012230,-0.12268766,-0.07083375,0.07604808,0.00026183,-0. 00276158,-0.00243353,-0.02712899,0.01857568,-0.01722267,0.31207060,0.0 3438978,-0.01799872,0.01848203,-0.01857568,0.00939211,-0.00713352,-0.1 4562623,0.14391592,0.01478914,-0.01134851,0.00012230,0.01722267,-0.007 13352,0.00012230,0.12268766,-0.07083375,0.07604808,-0.06036223,0.,0.,- 0.28520338,-0.12981211,0.15469944,-0.28520338,0.12981211,-0.15469944,0 .63076886,0.,-0.36015052,-0.17863156,-0.12981206,-0.13530926,0.0893157 6,0.12981206,-0.13530926,0.08931576,0.,0.63076897,0.,-0.11897045,-0.07 629268,0.10303144,0.05948521,-0.07629266,-0.10303144,0.05948521,-0.076 29266,0.,0.00000006,0.22887797||0.,0.00002321,0.00006600,-0.00002010,- 0.00001161,0.00006600,0.00002010,-0.00001161,0.00006600,0.,0.,-0.00019 800|||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 15:26:08 2015.