Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\NH3 Optimisation\lana_nh3_freq. chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- nh3 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.26119 0.34426 -0.00001 H -0.86375 -0.59292 0.00003 H -0.86374 0.81282 0.81163 H -0.86378 0.81287 -0.81166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7413 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7478 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8631 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 -1.261185 0.344262 -0.000005 2 1 0 -0.863754 -0.592917 0.000033 3 1 0 -0.863736 0.812819 0.811633 4 1 0 -0.863784 0.812873 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7474219 293.7132979 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944637734 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 9 cycles Convg = 0.9054D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95071 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 80.1740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9396 YY= -6.1592 ZZ= -6.1590 XY= 0.6356 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5203 YY= 2.2601 ZZ= 2.2603 XY= 0.6356 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.7198 YYY= -7.1300 ZZZ= 0.0000 XYY= 8.1017 XXY= -4.4546 XXZ= -0.0002 XZZ= 7.8828 YZZ= -1.3514 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3325 YYYY= -15.1547 ZZZZ= -9.7162 XXXY= 13.3297 XXXZ= 0.0002 YYYX= 8.7832 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.7791 XXZZ= -13.2454 YYZZ= -3.4392 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 2.1472 N-N= 1.189446377344D+01 E-N=-1.556684517154D+02 KE= 5.604581713445D+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 0.000002649 0.000008021 -0.000004081 2 1 0.000001357 -0.000001603 -0.000009136 3 1 -0.000001004 0.000005882 -0.000006504 4 1 -0.000003001 -0.000012299 0.000019721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019721 RMS 0.000008180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022561 RMS 0.000010991 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 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 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 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63756775D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95239 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000082 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-1.599950D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.261198 0.344258 0.000008 2 1 0 -0.863751 -0.592916 -0.000005 3 1 0 -0.863734 0.812849 0.811614 4 1 0 -0.863776 0.812846 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623238 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7341976 293.7315449 190.3136546 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945813158 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1078328. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 5 cycles Convg = 0.1983D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001552 -0.000000802 0.000001981 2 1 0.000000264 -0.000000580 0.000000486 3 1 0.000000159 -0.000000301 0.000000656 4 1 0.000001129 0.000001684 -0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003702 RMS 0.000001487 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.45D-09 DEPred=-1.60D-09 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.24D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44591 R2 0.00051 0.44719 R3 0.00394 0.00458 0.48428 A1 -0.00227 -0.00039 -0.00365 0.15723 A2 0.00251 0.00128 0.01084 0.00122 0.16147 A3 0.00198 0.00141 0.01179 0.00009 0.00249 D1 -0.00023 0.00059 0.00471 -0.00164 0.00222 A3 D1 A3 0.16320 D1 0.00194 0.00804 ITU= 0 0 Eigenvalues --- 0.06641 0.15930 0.16211 0.44552 0.44663 Eigenvalues --- 0.48606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91278 0.08722 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (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 0.00001 1.92368 A1 1.84559 0.00000 -0.00001 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.757711D-11 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) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.261198 0.344258 0.000008 2 1 0 -0.863751 -0.592916 -0.000005 3 1 0 -0.863734 0.812849 0.811614 4 1 0 -0.863776 0.812846 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623238 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7341976 293.7315449 190.3136546 ********************************************************************** 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 -- 2.24223 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken atomic charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 80.1745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9397 YY= -6.1591 ZZ= -6.1591 XY= 0.6356 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5204 YY= 2.2602 ZZ= 2.2602 XY= 0.6356 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.7202 YYY= -7.1298 ZZZ= -0.0002 XYY= 8.1018 XXY= -4.4546 XXZ= -0.0003 XZZ= 7.8830 YZZ= -1.3515 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3340 YYYY= -15.1545 ZZZZ= -9.7161 XXXY= 13.3297 XXXZ= 0.0005 YYYX= 8.7831 YYYZ= -0.0001 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -14.7792 XXZZ= -13.2457 YYZZ= -3.4393 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 2.1473 N-N= 1.189458131578D+01 E-N=-1.556687092123D+02 KE= 5.604587101583D+01 1|1|UNPC-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|H3N1|LL4310|18-Nov-2012|0||# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid =ultrafine||nh3 frequency||0,1|N,-1.2611983135,0.3442581108,0.00000784 19|H,-0.8637506626,-0.5929164191,-0.0000045721|H,-0.8637341571,0.81284 94855,0.8116143038|H,-0.8637758668,0.8128458228,-0.8116165736||Version =EM64W-G09RevC.01|HF=-56.5577687|RMSD=1.983e-009|RMSF=1.355e-006|Dipol e=0.7264585,0.000003,-0.0000194|Quadrupole=-3.3607903,1.6804031,1.6803 872,0.4725895,0.0000961,-0.0000049|PG=C01 [X(H3N1)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 18:58:47 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=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=1/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\NH3 Optimisation\lana_nh3_freq.chk ------------- nh3 frequency ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.2611983135,0.3442581108,0.0000078419 H,0,-0.8637506626,-0.5929164191,-0.0000045721 H,0,-0.8637341571,0.8128494855,0.8116143038 H,0,-0.8637758668,0.8128458228,-0.8116165736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7447 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7444 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7443 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8636 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 7 0 -1.261198 0.344258 0.000008 2 1 0 -0.863751 -0.592916 -0.000005 3 1 0 -0.863734 0.812849 0.811614 4 1 0 -0.863776 0.812846 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623238 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7341976 293.7315449 190.3136546 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945813158 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\NH3 Optimisation\lana_nh3_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1078328. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 1 cycles Convg = 0.3506D-09 -V/T = 2.0091 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=930036. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.27D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- 2.24223 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken atomic charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.391082 2 H 0.130361 3 H 0.130361 4 H 0.130360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 80.1745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9397 YY= -6.1591 ZZ= -6.1591 XY= 0.6356 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5204 YY= 2.2602 ZZ= 2.2602 XY= 0.6356 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.7202 YYY= -7.1298 ZZZ= -0.0002 XYY= 8.1018 XXY= -4.4546 XXZ= -0.0003 XZZ= 7.8830 YZZ= -1.3515 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3340 YYYY= -15.1545 ZZZZ= -9.7161 XXXY= 13.3297 XXXZ= 0.0005 YYYX= 8.7831 YYYZ= -0.0001 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -14.7792 XXZZ= -13.2457 YYZZ= -3.4393 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 2.1473 N-N= 1.189458131578D+01 E-N=-1.556687092008D+02 KE= 5.604587101121D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3057 -8.1791 -6.2408 -0.0011 -0.0010 0.0005 Low frequencies --- 1089.3363 1693.9210 1693.9247 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 A A A Frequencies -- 1089.3363 1693.9210 1693.9247 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4311 13.5574 13.5575 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.01 0.00 0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 -0.10 0.03 0.02 0.75 3 1 -0.53 0.11 0.18 -0.16 -0.48 0.38 0.21 -0.46 0.13 4 1 -0.53 0.11 -0.18 -0.10 -0.58 -0.40 -0.24 0.32 0.03 4 5 6 A A A Frequencies -- 3461.3898 3589.9237 3589.9625 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2514 8.2639 8.2641 IR Inten -- 1.0592 0.2697 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.02 0.00 -0.02 0.07 2 1 -0.18 0.55 0.00 0.29 -0.71 0.01 -0.10 0.24 0.02 3 1 -0.18 -0.27 -0.47 -0.23 -0.27 -0.49 -0.21 -0.27 -0.43 4 1 -0.18 -0.27 0.47 -0.06 -0.06 0.14 0.30 0.37 -0.64 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14413 6.14419 9.48298 X 0.00001 0.00002 1.00000 Y 0.89312 -0.44982 0.00000 Z 0.44982 0.89312 -0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09700 14.09687 9.13360 Rotational constants (GHZ): 293.73420 293.73154 190.31365 Zero-point vibrational energy 90428.5 (Joules/Mol) 21.61292 (Kcal/Mol) Vibrational temperatures: 1567.31 2437.17 2437.18 4980.16 5165.09 (Kelvin) 5165.15 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855222D-07 -7.067921 -16.274490 Total V=0 0.594896D+09 8.774441 20.203897 Vib (Bot) 0.144595D-15 -15.839848 -36.472597 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214181D+03 2.330781 5.366822 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001552 -0.000000803 0.000001984 2 1 0.000000263 -0.000000579 0.000000485 3 1 0.000000159 -0.000000302 0.000000654 4 1 0.000001130 0.000001684 -0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003703 RMS 0.000001487 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 0.44952 R2 -0.00256 0.44953 R3 -0.00256 -0.00256 0.44954 A1 0.00870 0.00871 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15954 0.44971 0.45387 Eigenvalues --- 0.45407 Angle between quadratic step and forces= 28.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00001 0.00001 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 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.853975D-11 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) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-117|Freq|RB3LYP|6-31G(d,p)|H3N1|LL4310|18-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| nh3 frequency||0,1|N,-1.2611983135,0.3442581108,0.0000078419|H,-0.8637 506626,-0.5929164191,-0.0000045721|H,-0.8637341571,0.8128494855,0.8116 143038|H,-0.8637758668,0.8128458228,-0.8116165736||Version=EM64W-G09Re vC.01|HF=-56.5577687|RMSD=3.506e-010|RMSF=1.355e-006|ZeroPoint=0.03444 24|Thermal=0.0373053|Dipole=0.7264586,0.000003,-0.0000193|DipoleDeriv= -0.5554785,0.0000002,0.0000076,0.0000002,-0.3088839,0.0000012,0.000005 8,0.0000012,-0.3088841,0.1851588,0.1861343,-0.0000011,0.0937749,0.0445 938,-0.0000022,-0.0000005,-0.0000059,0.1613307,0.1851535,-0.0930684,-0 .1612004,-0.0468888,0.1321452,-0.0505495,-0.0812143,-0.0505469,0.07378 3,0.1851662,-0.093066,0.1611939,-0.0468863,0.1321449,0.0505505,0.08120 89,0.0505516,0.0737703|Polar=6.0675516,-0.0000076,9.8262168,0.0001016, 0.0000328,9.8261768|PG=C01 [X(H3N1)]|NImag=0||0.22811963,0.00000031,0. 63160984,0.00000603,-0.00000329,0.63160802,-0.07603951,0.17857253,0.00 000052,0.07583085,0.11895124,-0.36067868,-0.00000358,-0.14162631,0.396 60497,0.00000059,-0.00000527,-0.06038354,-0.00000063,0.00000401,0.0598 2471,-0.07604625,-0.08928858,-0.15465042,0.00010457,0.01133752,0.01478 549,0.07583739,-0.05947801,-0.13546527,-0.13003682,-0.01847401,-0.0179 6289,-0.03437914,0.07081601,0.14402707,-0.10301690,-0.13003577,-0.2856 0246,-0.00242594,0.00278183,0.00027911,0.12265463,0.14583521,0.3124082 8,-0.07603387,-0.08928426,0.15464387,0.00010410,0.01133754,-0.01478546 ,0.00010430,0.00713601,-0.01721179,0.07582547,-0.05947354,-0.13546589, 0.13004369,-0.01847221,-0.01796339,0.03438041,0.00713505,0.00940109,-0 .01858126,0.07081071,0.14402819,0.10301027,0.13004433,-0.28562203,0.00 242605,-0.00278225,0.00027971,0.01721030,0.01858076,-0.02708493,-0.122 64663,-0.14584283,0.31242725||0.00000155,0.00000080,-0.00000198,-0.000 00026,0.00000058,-0.00000049,-0.00000016,0.00000030,-0.00000065,-0.000 00113,-0.00000168,0.00000312|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 18:59:08 2012.