Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 848. 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 15-Nov-2013 ****************************************** %chk=E:\3rdyearlab\NH3\Attempt 3\NH3_SYMM_FORIR.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ opt_freq_NH3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11905 H 0. 0.93773 -0.27777 H -0.8121 -0.46886 -0.27777 H 0.8121 -0.46886 -0.27777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0182 estimate D2E/DX2 ! ! R2 R(1,3) 1.0182 estimate D2E/DX2 ! ! R3 R(1,4) 1.0182 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7944 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7944 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7944 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.9612 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 0.000000 0.000000 0.119045 2 1 0 0.000000 0.937728 -0.277773 3 1 0 -0.812096 -0.468864 -0.277773 4 1 0 0.812096 -0.468864 -0.277773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018233 0.000000 3 H 1.018233 1.624192 0.000000 4 H 1.018233 1.624192 1.624192 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.6764866 293.6763358 190.0890825 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8911618454 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.19D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577683357 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84444 -0.45027 -0.45027 -0.25303 Alpha virt. eigenvalues -- 0.07981 0.16917 0.16917 0.67866 0.67866 Alpha virt. eigenvalues -- 0.71439 0.87544 0.87544 0.88492 1.13327 Alpha virt. eigenvalues -- 1.41896 1.41896 1.83106 2.09325 2.24126 Alpha virt. eigenvalues -- 2.24126 2.34677 2.34677 2.79106 2.95059 Alpha virt. eigenvalues -- 2.95060 3.19810 3.42830 3.42830 3.90472 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703292 0.337971 0.337971 0.337971 2 H 0.337971 0.487633 -0.032336 -0.032336 3 H 0.337971 -0.032336 0.487633 -0.032336 4 H 0.337971 -0.032336 -0.032336 0.487633 Mulliken charges: 1 1 N -0.717205 2 H 0.239068 3 H 0.239068 4 H 0.239068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8441 Tot= 1.8441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1569 YY= -6.1569 ZZ= -8.7251 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8561 YY= 0.8561 ZZ= -1.7121 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7710 ZZZ= -1.6112 XYY= 0.0000 XXY= -0.7710 XXZ= -0.8488 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7180 YYYY= -9.7180 ZZZZ= -9.7114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2393 XXZZ= -3.2747 YYZZ= -3.2747 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189116184540D+01 E-N=-1.556612371982D+02 KE= 5.604426734208D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000127 -0.000101305 2 1 0.000000000 -0.000286062 0.000033767 3 1 0.000247782 0.000143094 0.000033769 4 1 -0.000247782 0.000143094 0.000033769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286062 RMS 0.000146986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276675 RMS 0.000192285 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44621 R2 0.00000 0.44621 R3 0.00000 0.00000 0.44621 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 0.00787 ITU= 0 Eigenvalues --- 0.06623 0.16000 0.16000 0.44621 0.44621 Eigenvalues --- 0.44621 RFO step: Lambda=-8.52087723D-07 EMin= 6.62290963D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080736 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92418 -0.00028 0.00000 -0.00062 -0.00062 1.92356 R2 1.92418 -0.00028 0.00000 -0.00062 -0.00062 1.92356 R3 1.92418 -0.00028 0.00000 -0.00062 -0.00062 1.92356 A1 1.84646 -0.00002 0.00000 -0.00078 -0.00078 1.84568 A2 1.84646 -0.00009 0.00000 -0.00083 -0.00083 1.84563 A3 1.84646 -0.00009 0.00000 -0.00083 -0.00083 1.84563 D1 -1.95409 0.00010 0.00000 0.00157 0.00157 -1.95252 Item Value Threshold Converged? Maximum Force 0.000277 0.000015 NO RMS Force 0.000192 0.000010 NO Maximum Displacement 0.001107 0.000060 NO RMS Displacement 0.000807 0.000040 NO Predicted change in Energy=-4.258534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000008 0.000004 0.119460 2 1 0 0.000013 0.937142 -0.277910 3 1 0 -0.811582 -0.468583 -0.277910 4 1 0 0.811576 -0.468564 -0.277914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017905 0.000000 3 H 1.017905 1.623191 0.000000 4 H 1.017905 1.623158 1.623158 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7817683 293.7694659 190.3288724 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8952957998 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 off. 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: "E:\3rdyearlab\NH3\Attempt 3\NH3_SYMM_FORIR.chk" B after Tr= -0.000009 0.000005 0.000471 Rot= 1.000000 0.000001 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687137 A.U. after 7 cycles NFock= 7 Conv=0.39D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003756 -0.000002170 0.000058272 2 1 -0.000003721 0.000046231 -0.000020011 3 1 -0.000041900 -0.000019892 -0.000020050 4 1 0.000041865 -0.000024169 -0.000018211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058272 RMS 0.000030534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051610 RMS 0.000033359 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.78D-07 DEPred=-4.26D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46916 R2 0.02295 0.46917 R3 0.02337 0.02338 0.47001 A1 -0.03423 -0.03424 -0.03422 0.14213 A2 -0.00916 -0.00916 -0.00903 -0.01759 0.14949 A3 -0.00916 -0.00916 -0.00903 -0.01758 -0.01051 D1 -0.03146 -0.03147 -0.03160 -0.00015 -0.00879 A3 D1 A3 0.14949 D1 -0.00878 0.01885 ITU= 0 0 Eigenvalues --- 0.06381 0.16000 0.16001 0.44621 0.44621 Eigenvalues --- 0.51613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.08800349D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89813 0.10187 Iteration 1 RMS(Cart)= 0.00006245 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92356 0.00005 0.00006 0.00003 0.00010 1.92366 R2 1.92356 0.00005 0.00006 0.00003 0.00010 1.92366 R3 1.92356 0.00005 0.00006 0.00004 0.00010 1.92366 A1 1.84568 0.00000 0.00008 -0.00011 -0.00003 1.84565 A2 1.84563 0.00000 0.00008 -0.00007 0.00002 1.84564 A3 1.84563 0.00000 0.00008 -0.00007 0.00002 1.84564 D1 -1.95252 0.00000 -0.00016 0.00018 0.00002 -1.95250 Item Value Threshold Converged? Maximum Force 0.000052 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000093 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-7.625593D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000001 0.000001 0.119476 2 1 0 0.000001 0.937185 -0.277916 3 1 0 -0.811625 -0.468594 -0.277916 4 1 0 0.811625 -0.468592 -0.277917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017956 0.000000 3 H 1.017956 1.623253 0.000000 4 H 1.017957 1.623251 1.623250 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7460685 293.7450610 190.3094811 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8946883121 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 off. 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: "E:\3rdyearlab\NH3\Attempt 3\NH3_SYMM_FORIR.chk" B after Tr= 0.000007 -0.000004 0.000018 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687224 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001271 -0.000000741 0.000017187 2 1 -0.000000386 0.000005593 -0.000005911 3 1 -0.000005035 -0.000002459 -0.000005949 4 1 0.000004149 -0.000002393 -0.000005326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017187 RMS 0.000006338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007465 RMS 0.000005301 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.69D-09 DEPred=-7.63D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.76D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44321 R2 -0.00300 0.44321 R3 0.00057 0.00057 0.45065 A1 0.00744 0.00743 0.00816 0.12452 A2 0.01576 0.01576 0.01707 -0.02161 0.15184 A3 0.01576 0.01576 0.01707 -0.02160 -0.00815 D1 -0.01217 -0.01218 -0.01202 -0.00864 -0.01090 A3 D1 A3 0.15185 D1 -0.01089 0.01477 ITU= 0 0 0 Eigenvalues --- 0.06006 0.16000 0.16180 0.44279 0.44621 Eigenvalues --- 0.45422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.64740 -0.58168 -0.06572 Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92366 0.00001 0.00002 0.00000 0.00003 1.92368 R2 1.92366 0.00001 0.00002 0.00000 0.00003 1.92368 R3 1.92366 0.00001 0.00002 0.00000 0.00002 1.92368 A1 1.84565 0.00000 -0.00007 0.00001 -0.00006 1.84559 A2 1.84564 0.00000 -0.00004 -0.00001 -0.00005 1.84559 A3 1.84564 0.00000 -0.00004 -0.00001 -0.00005 1.84559 D1 -1.95250 0.00000 0.00012 0.00000 0.00011 -1.95239 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-5.226374D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119515 2 1 0 0.000000 0.937177 -0.277930 3 1 0 -0.811619 -0.468588 -0.277930 4 1 0 0.811618 -0.468588 -0.277930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623238 0.000000 4 H 1.017969 1.623237 1.623237 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320684 293.7317606 190.3128483 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945596878 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 off. 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: "E:\3rdyearlab\NH3\Attempt 3\NH3_SYMM_FORIR.chk" B after Tr= 0.000001 -0.000001 0.000045 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000374 0.000000208 0.000000218 2 1 -0.000000035 -0.000000183 0.000000013 3 1 0.000000143 0.000000126 -0.000000024 4 1 0.000000266 -0.000000151 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000374 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000172 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= -7.38D-10 DEPred=-5.23D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.56D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44893 R2 0.00272 0.44893 R3 0.00388 0.00388 0.45196 A1 0.01622 0.01621 0.01514 0.10346 A2 0.02138 0.02138 0.02135 -0.04114 0.13499 A3 0.02138 0.02138 0.02135 -0.04113 -0.02501 D1 -0.00534 -0.00534 -0.00590 -0.00575 -0.01201 A3 D1 A3 0.13499 D1 -0.01201 0.02572 ITU= 0 0 0 0 Eigenvalues --- 0.04554 0.15443 0.16000 0.44621 0.44645 Eigenvalues --- 0.46407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96745 0.06495 -0.02879 -0.00361 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.428261D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7445 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7445 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119515 2 1 0 0.000000 0.937177 -0.277930 3 1 0 -0.811619 -0.468588 -0.277930 4 1 0 0.811618 -0.468588 -0.277930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623238 0.000000 4 H 1.017969 1.623237 1.623237 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320684 293.7317606 190.3128483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703105 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7235 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8548 YY= 0.8548 ZZ= -1.7096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6214 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8512 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3113 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2740 YYZZ= -3.2740 XXYZ= 0.3113 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189455968778D+01 E-N=-1.556686612899D+02 KE= 5.604586218996D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|H3N1|JK1911|15-N ov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||opt_freq_NH3||0,1|N,0.0000001004,-0.0000001514, 0.1195150558|H,0.0000001982,0.9371766704,-0.2779297305|H,-0.8116185323 ,-0.4685884601,-0.277929691|H,0.8116182337,-0.4685880589,-0.2779296342 ||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=3.732e-010|RMSF=1.912e- 007|Dipole=0.,0.,-0.7264575|Quadrupole=0.6355217,0.6355226,-1.2710442, 0.0000006,-0.0000001,0.0000002|PG=C01 [X(H3N1)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 12:34:53 2013.