Entering Link 1 = C:\G09W\l1.exe PID= 248. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 22-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_optimised_lucyb.chk --------------------------------------- # opt hf/6-31g geom=connectivity nosymm --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 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 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.6621 0.79902 -0.01046 H -0.32878 -0.14379 -0.01046 H -0.32876 1.27042 0.80604 H -0.32876 1.27042 -0.82696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.662100 0.799018 -0.010460 2 1 0 -0.328779 -0.143795 -0.010460 3 1 0 -0.328761 1.270418 0.806037 4 1 0 -0.328761 1.270418 -0.826956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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): 311.9520775 311.9518729 188.0456660 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=827003. SCF Done: E(RHF) = -56.1634474428 A.U. after 10 cycles Convg = 0.9991D-09 -V/T = 1.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53128 -1.14656 -0.63215 -0.63215 -0.40774 Alpha virt. eigenvalues -- 0.22080 0.32338 0.32338 0.93194 0.93194 Alpha virt. eigenvalues -- 0.97638 1.22913 1.25688 1.25688 1.48628 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.925152 0.333422 0.333422 0.333422 2 H 0.333422 0.422996 -0.032445 -0.032445 3 H 0.333422 -0.032445 0.422996 -0.032445 4 H 0.333422 -0.032445 -0.032445 0.422996 Mulliken atomic charges: 1 1 N -0.925418 2 H 0.308473 3 H 0.308473 4 H 0.308473 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): = 61.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1261 Y= 0.0000 Z= 0.0000 Tot= 2.1261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4693 YY= -5.9923 ZZ= -5.9923 XY= 1.6989 XZ= -0.0222 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6513 YY= 1.8256 ZZ= 1.8257 XY= 1.6989 XZ= -0.0222 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2011 YYY= -15.2090 ZZZ= 0.1880 XYY= 5.6405 XXY= -9.1642 XXZ= 0.1200 XZZ= 4.2833 YZZ= -3.9429 YYZ= 0.0627 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5695 YYYY= -34.7339 ZZZZ= -9.0830 XXXY= 15.3421 XXXZ= -0.2008 YYYX= 11.5541 YYYZ= 0.1591 ZZZX= -0.1344 ZZZY= 0.1237 XXYY= -13.4542 XXZZ= -6.1331 YYZZ= -5.5023 XXYZ= 0.0959 YYXZ= -0.0590 ZZXY= 3.2196 N-N= 1.208488195035D+01 E-N=-1.560164359875D+02 KE= 5.621953614503D+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 0.018297614 -0.000000305 -0.000000007 2 1 -0.006099252 -0.002524823 0.000000000 3 1 -0.006099179 0.001262566 0.002186561 4 1 -0.006099182 0.001262562 -0.002186554 ------------------------------------------------------------------- Cartesian Forces: Max 0.018297614 RMS 0.006228486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009388784 RMS 0.005062669 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-2.48327613D-03 EMin= 5.63503350D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04678425 RMS(Int)= 0.00533586 Iteration 2 RMS(Cart)= 0.00263939 RMS(Int)= 0.00456693 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00456692 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00456692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00035 0.00000 0.00072 0.00072 1.89045 R2 1.88973 0.00035 0.00000 0.00072 0.00072 1.89045 R3 1.88973 0.00035 0.00000 0.00072 0.00072 1.89045 A1 1.91063 0.00096 0.00000 0.06131 0.05337 1.96401 A2 1.91063 0.00671 0.00000 0.06899 0.06391 1.97454 A3 1.91063 0.00671 0.00000 0.06899 0.06391 1.97454 D1 -2.09439 -0.00939 0.00000 -0.15958 -0.16519 -2.25959 Item Value Threshold Converged? Maximum Force 0.009389 0.000450 NO RMS Force 0.005063 0.000300 NO Maximum Displacement 0.087847 0.001800 NO RMS Displacement 0.045778 0.001200 NO Predicted change in Energy=-1.438100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.615614 0.799819 -0.011848 2 1 0 -0.344095 -0.163005 -0.008054 3 1 0 -0.344078 1.277941 0.823876 4 1 0 -0.344614 1.281306 -0.845813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000384 0.000000 3 H 1.000383 1.663861 0.000000 4 H 1.000383 1.669692 1.669692 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): 320.2378261 317.6064209 180.2882596 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0603648035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=827003. SCF Done: E(RHF) = -56.1649950264 A.U. after 9 cycles Convg = 0.1550D-08 -V/T = 1.9994 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 0.010148389 -0.000533869 0.000924445 2 1 -0.003476143 0.003786421 -0.000835512 3 1 -0.003476199 -0.001169564 -0.003696828 4 1 -0.003196046 -0.002082988 0.003607895 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148389 RMS 0.003936336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004876045 RMS 0.003421238 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-03 DEPred=-1.44D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8717D-01 Trust test= 1.08D+00 RLast= 1.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49126 R2 0.01438 0.49126 R3 0.01521 0.01521 0.49297 A1 -0.00168 -0.00168 -0.00169 0.12433 A2 0.01457 0.01457 0.01552 -0.04299 0.12726 A3 0.01457 0.01457 0.01551 -0.04299 -0.03274 D1 -0.01688 -0.01688 -0.01787 0.00738 -0.01089 A3 D1 A3 0.12726 D1 -0.01089 0.02928 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03500 0.16000 0.16608 0.47688 0.47688 Eigenvalues --- 0.52690 RFO step: Lambda=-5.33372221D-04 EMin= 3.50018590D-02 Quartic linear search produced a step of 0.73115. Iteration 1 RMS(Cart)= 0.03788997 RMS(Int)= 0.00741630 Iteration 2 RMS(Cart)= 0.00246731 RMS(Int)= 0.00698192 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00698192 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00698192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89045 -0.00459 0.00053 -0.01716 -0.01663 1.87382 R2 1.89045 -0.00459 0.00053 -0.01716 -0.01663 1.87382 R3 1.89045 -0.00488 0.00053 -0.01820 -0.01767 1.87278 A1 1.96401 0.00104 0.03902 0.02844 0.05577 2.01978 A2 1.97454 0.00113 0.04673 0.00233 0.04021 2.01475 A3 1.97454 0.00113 0.04673 0.00233 0.04021 2.01475 D1 -2.25959 -0.00352 -0.12078 -0.04446 -0.17214 -2.43173 Item Value Threshold Converged? Maximum Force 0.004876 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.083283 0.001800 NO RMS Displacement 0.037262 0.001200 NO Predicted change in Energy=-3.075799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571543 0.798707 -0.009923 2 1 0 -0.358964 -0.169820 -0.011680 3 1 0 -0.358946 1.284488 0.827965 4 1 0 -0.358948 1.282685 -0.848202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991583 0.000000 3 H 0.991583 1.679290 0.000000 4 H 0.991032 1.676168 1.676168 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): 331.0955947 329.5765017 178.2613871 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1556652464 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=827003. SCF Done: E(RHF) = -56.1655028715 A.U. after 9 cycles Convg = 0.1238D-08 -V/T = 1.9989 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 0.000710509 -0.000022819 0.000039574 2 1 -0.000240388 -0.000569803 0.000386963 3 1 -0.000240389 -0.000050233 0.000686936 4 1 -0.000229732 0.000642854 -0.001113473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113473 RMS 0.000522587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001206509 RMS 0.000674747 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= -5.08D-04 DEPred=-3.08D-04 R= 1.65D+00 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7583D-01 Trust test= 1.65D+00 RLast= 1.92D-01 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49940 R2 0.02252 0.49940 R3 0.02631 0.02631 0.50788 A1 -0.00223 -0.00223 -0.00308 0.12321 A2 0.01763 0.01763 0.01786 -0.04603 0.12188 A3 0.01763 0.01763 0.01786 -0.04603 -0.03812 D1 -0.01601 -0.01601 -0.01454 0.01036 -0.00393 A3 D1 A3 0.12188 D1 -0.00393 0.02295 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02040 0.16000 0.16701 0.47688 0.47708 Eigenvalues --- 0.55793 RFO step: Lambda=-1.77456236D-05 EMin= 2.04048541D-02 Quartic linear search produced a step of 0.12329. Iteration 1 RMS(Cart)= 0.00723196 RMS(Int)= 0.00059028 Iteration 2 RMS(Cart)= 0.00007537 RMS(Int)= 0.00058535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87382 0.00050 -0.00205 0.00139 -0.00066 1.87316 R2 1.87382 0.00050 -0.00205 0.00139 -0.00066 1.87316 R3 1.87278 0.00121 -0.00218 0.00309 0.00091 1.87369 A1 2.01978 -0.00047 0.00688 -0.00060 0.00530 2.02508 A2 2.01475 0.00055 0.00496 0.00433 0.00853 2.02328 A3 2.01475 0.00055 0.00496 0.00433 0.00853 2.02328 D1 -2.43173 -0.00062 -0.02122 -0.01009 -0.03187 -2.46360 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.007208 0.001200 NO Predicted change in Energy=-1.133449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.563574 0.798840 -0.010154 2 1 0 -0.361603 -0.171596 -0.010797 3 1 0 -0.361585 1.284612 0.829945 4 1 0 -0.361639 1.284204 -0.850833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991232 0.000000 3 H 0.991232 1.681485 0.000000 4 H 0.991512 1.680778 1.680778 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): 331.4853145 331.1387844 177.4554480 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1543542048 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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=827003. SCF Done: E(RHF) = -56.1655196529 A.U. after 8 cycles Convg = 0.3373D-08 -V/T = 1.9989 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 0.000177887 0.000225235 -0.000390117 2 1 -0.000028067 -0.000337739 0.000125861 3 1 -0.000028063 0.000059870 0.000355418 4 1 -0.000121758 0.000052634 -0.000091161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390117 RMS 0.000208539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000324853 RMS 0.000214669 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-05 DEPred=-1.13D-05 R= 1.48D+00 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 9.6843D-01 1.0352D-01 Trust test= 1.48D+00 RLast= 3.45D-02 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49895 R2 0.02206 0.49895 R3 0.02294 0.02294 0.52765 A1 0.00199 0.00199 -0.00305 0.12161 A2 0.01378 0.01378 0.01893 -0.04359 0.11895 A3 0.01378 0.01378 0.01893 -0.04359 -0.04104 D1 -0.00811 -0.00811 -0.01169 0.00675 0.00124 A3 D1 A3 0.11896 D1 0.00124 0.01585 ITU= 1 1 1 0 Eigenvalues --- 0.01329 0.16000 0.16158 0.47688 0.49173 Eigenvalues --- 0.55982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.14993116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34870 -0.34870 Iteration 1 RMS(Cart)= 0.00267693 RMS(Int)= 0.00006888 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00006810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.87316 0.00032 -0.00023 0.00051 0.00028 1.87343 R2 1.87316 0.00032 -0.00023 0.00051 0.00028 1.87343 R3 1.87369 0.00008 0.00032 -0.00068 -0.00036 1.87332 A1 2.02508 -0.00016 0.00185 -0.00009 0.00164 2.02672 A2 2.02328 0.00016 0.00297 0.00031 0.00320 2.02648 A3 2.02328 0.00016 0.00297 0.00031 0.00320 2.02648 D1 -2.46360 -0.00017 -0.01111 -0.00069 -0.01187 -2.47546 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000215 0.000300 YES Maximum Displacement 0.005577 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-1.474433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362565 -0.172392 -0.010528 3 1 0 -0.362547 1.284777 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 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): 331.6672125 331.5807286 177.1470849 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1531586827 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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=827003. SCF Done: E(RHF) = -56.1655212348 A.U. after 8 cycles Convg = 0.1194D-08 -V/T = 1.9989 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 0.000027302 -0.000016147 0.000027963 2 1 -0.000011294 0.000016146 0.000019255 3 1 -0.000011294 -0.000024747 -0.000004354 4 1 -0.000004714 0.000024748 -0.000042863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042863 RMS 0.000021943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047557 RMS 0.000025421 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.58D-06 DEPred=-1.47D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.28D-02 DXNew= 9.6843D-01 3.8448D-02 Trust test= 1.07D+00 RLast= 1.28D-02 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50382 R2 0.02693 0.50382 R3 0.02043 0.02043 0.53408 A1 0.00529 0.00529 -0.00085 0.11910 A2 0.01450 0.01450 0.01774 -0.04176 0.11760 A3 0.01450 0.01450 0.01774 -0.04176 -0.04240 D1 -0.00867 -0.00867 -0.00853 0.00537 0.00270 A3 D1 A3 0.11760 D1 0.00270 0.01513 ITU= 1 1 1 1 0 Eigenvalues --- 0.01214 0.15717 0.16000 0.47688 0.50354 Eigenvalues --- 0.56365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94902 0.10528 -0.05429 Iteration 1 RMS(Cart)= 0.00025268 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.87343 -0.00002 -0.00005 -0.00002 -0.00007 1.87336 R2 1.87343 -0.00002 -0.00005 -0.00002 -0.00007 1.87336 R3 1.87332 0.00005 0.00007 -0.00002 0.00004 1.87337 A1 2.02672 -0.00002 0.00020 -0.00009 0.00009 2.02681 A2 2.02648 0.00002 0.00030 0.00004 0.00032 2.02680 A3 2.02648 0.00002 0.00030 0.00004 0.00032 2.02680 D1 -2.47546 -0.00001 -0.00113 0.00006 -0.00108 -2.47655 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.826229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9914 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9914 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1086 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1086 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -141.8337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362565 -0.172392 -0.010528 3 1 0 -0.362547 1.284777 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 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): 331.6672125 331.5807286 177.1470849 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.51786 -1.13071 -0.64114 -0.64113 -0.39107 Alpha virt. eigenvalues -- 0.22897 0.32815 0.32816 0.95617 0.95628 Alpha virt. eigenvalues -- 0.97313 1.15789 1.28258 1.28259 1.45392 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.963556 0.339510 0.339510 0.339513 2 H 0.339510 0.385199 -0.026032 -0.026047 3 H 0.339510 -0.026032 0.385199 -0.026047 4 H 0.339513 -0.026047 -0.026047 0.385231 Mulliken atomic charges: 1 1 N -0.982089 2 H 0.327369 3 H 0.327369 4 H 0.327350 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): = 58.5142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3849 Y= 0.0001 Z= -0.0002 Tot= 1.3849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6523 YY= -5.6614 ZZ= -5.6620 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3271 YY= 1.6638 ZZ= 1.6633 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1739 YYY= -14.6242 ZZZ= 0.1772 XYY= 4.3444 XXY= -8.5111 XXZ= 0.1109 XZZ= 3.4607 YZZ= -3.4704 YYZ= 0.0595 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1979 YYYY= -33.6653 ZZZZ= -8.6159 XXXY= 12.9229 XXXZ= -0.1686 YYYX= 9.3365 YYYZ= 0.1533 ZZZX= -0.1082 ZZZY= 0.1086 XXYY= -12.0562 XXZZ= -5.2570 YYZZ= -4.8024 XXYZ= 0.0885 YYXZ= -0.0452 ZZXY= 2.4295 N-N= 1.215315868274D+01 E-N=-1.562190048032D+02 KE= 5.622547873487D+01 1|1|UNPC-CHWS-LAP86|FOpt|RHF|6-31G|H3N1|LEB09|22-Jan-2013|0||# opt hf/ 6-31g geom=connectivity nosymm||nh3 optimisation||0,1|N,-0.560622481,0 .7990000454,-0.0104305259|H,-0.3625652647,-0.1723920173,-0.0105280509| H,-0.3625474812,1.2847769095,0.83076882|H,-0.362666343,1.2846754125,-0 .8516491331||Version=EM64W-G09RevC.01|HF=-56.1655212|RMSD=1.194e-009|R MSF=2.194e-005|Dipole=0.5448567,0.0000364,-0.0000745|Quadrupole=-2.473 6055,1.2370155,1.2365899,0.8225775,-0.0105056,0.0001628|PG=C01 [X(H3N1 )]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:12:53 2013.