Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 26-Jan-2013 ****************************************** %chk=H:\downloads\NH3_opt_2.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-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=-5/1,2,3; 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; 1/14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-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 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.24974 -0.23024 0.8165 H -0.91642 -1.17306 0.8165 H -0.9164 0.24116 1.63299 H -0.9164 0.24116 0. 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-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 -1.249738 -0.230243 0.816497 2 1 0 -0.916416 -1.173056 0.816497 3 1 0 -0.916399 0.241158 1.632993 4 1 0 -0.916399 0.241158 0.000000 --------------------------------------------------------------------- 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): 311.9520833 311.9518750 188.0456673 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 12.0848820134 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566413618 A.U. after 10 cycles Convg = 0.5201D-09 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken atomic charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 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): = 101.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5902 YY= -5.9781 ZZ= -5.9781 XY= -0.3786 XZ= 1.3429 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4081 YY= 2.2040 ZZ= 2.2040 XY= -0.3786 XZ= 1.3429 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.3630 YYY= 3.3000 ZZZ= -14.6433 XYY= 7.7286 XXY= 2.8987 XXZ= -10.2799 XZZ= 8.7379 YZZ= 2.2056 YYZ= -4.8811 XYZ= -0.3091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.8798 YYYY= -10.4578 ZZZZ= -33.2326 XXXY= -8.8327 XXXZ= 31.3233 YYYX= -4.6213 YYYZ= 2.6944 ZZZX= 19.6130 ZZZY= 5.4027 XXYY= -13.5510 XXZZ= -21.2772 YYZZ= -7.7909 XXYZ= 2.3668 YYXZ= 6.3104 ZZXY= -2.6887 N-N= 1.208488201341D+01 E-N=-1.560985960859D+02 KE= 5.610338527137D+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 -0.019935908 -0.000003063 0.000000006 2 1 0.006645401 -0.010140603 0.000000000 3 1 0.006645252 0.005071831 0.008782656 4 1 0.006645255 0.005071835 -0.008782663 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935908 RMS 0.008358975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011777121 RMS 0.008021018 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=-1.35395747D-03 EMin= 5.63503350D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019125 RMS(Int)= 0.00124289 Iteration 2 RMS(Cart)= 0.00078137 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02462 0.02462 1.91435 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02910 1.88154 A2 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 A3 1.91063 -0.00294 0.00000 -0.03065 -0.03135 1.87928 D1 -2.09439 0.00411 0.00000 0.07120 0.06982 -2.02457 Item Value Threshold Converged? Maximum Force 0.011777 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046120 0.001800 NO RMS Displacement 0.020270 0.001200 NO Predicted change in Energy=-6.693371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.274144 -0.230426 0.816811 2 1 0 -0.908323 -1.175098 0.815946 3 1 0 -0.908304 0.242657 1.634483 4 1 0 -0.908181 0.241884 -0.001252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013030 0.000000 3 H 1.013032 1.637080 0.000000 4 H 1.013032 1.635741 1.635735 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): 300.7465472 300.2196023 187.3125562 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 11.9400386243 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. Harris functional with IExCor= 402 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= 402 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575569759 A.U. after 9 cycles Convg = 0.6995D-08 -V/T = 2.0090 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 -0.007627023 0.000086718 -0.000155665 2 1 0.002569285 -0.001119917 0.000150542 3 1 0.002565571 0.000431167 0.001047064 4 1 0.002492167 0.000602032 -0.001041941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627023 RMS 0.002607756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002731173 RMS 0.001994199 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= -9.16D-04 DEPred=-6.69D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9250D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48629 R2 0.00939 0.48625 R3 0.00883 0.00881 0.48514 A1 0.04171 0.04171 0.04171 0.14418 A2 0.03279 0.03280 0.03285 -0.01723 0.14257 A3 0.03279 0.03279 0.03285 -0.01724 -0.01743 D1 0.00932 0.00932 0.00924 0.00269 0.00119 A3 D1 A3 0.14256 D1 0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15173 0.16000 0.47687 0.47688 Eigenvalues --- 0.51128 RFO step: Lambda=-1.99545427D-04 EMin= 3.86317635D-02 Quartic linear search produced a step of 0.56058. Iteration 1 RMS(Cart)= 0.02406836 RMS(Int)= 0.00194521 Iteration 2 RMS(Cart)= 0.00095166 RMS(Int)= 0.00166095 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91435 0.00197 0.01380 -0.00350 0.01030 1.92465 R2 1.91435 0.00197 0.01380 -0.00349 0.01031 1.92466 R3 1.91435 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01631 -0.02076 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01757 -0.01962 -0.03830 1.84099 A3 1.87928 -0.00202 -0.01757 -0.01962 -0.03831 1.84097 D1 -2.02457 0.00273 0.03914 0.04424 0.08064 -1.94393 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.050322 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-2.157778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.300773 -0.230298 0.816585 2 1 0 -0.899405 -1.166359 0.816404 3 1 0 -0.899386 0.237891 1.627144 4 1 0 -0.899388 0.237782 0.005854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018483 0.000000 3 H 1.018488 1.621486 0.000000 4 H 1.018574 1.621297 1.621290 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): 292.9600051 292.8887277 190.7543537 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 11.8898483520 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. Harris functional with IExCor= 402 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= 402 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577650521 A.U. after 9 cycles Convg = 0.7624D-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 0.000983553 0.000048414 -0.000084886 2 1 -0.000308888 0.000033223 0.000027502 3 1 -0.000316387 -0.000040128 -0.000014713 4 1 -0.000358278 -0.000041509 0.000072097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983553 RMS 0.000330582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361337 RMS 0.000261558 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= -2.08D-04 DEPred=-2.16D-04 R= 9.64D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1990D-01 Trust test= 9.64D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48897 R2 0.01207 0.48893 R3 0.01199 0.01198 0.48880 A1 0.05828 0.05829 0.05844 0.13381 A2 0.03657 0.03658 0.03644 -0.02924 0.13652 A3 0.03656 0.03657 0.03644 -0.02925 -0.02349 D1 0.02451 0.02452 0.02493 0.00859 -0.00449 A3 D1 A3 0.13651 D1 -0.00450 0.02869 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15076 0.16000 0.47688 0.47689 Eigenvalues --- 0.52063 RFO step: Lambda=-1.16248932D-07 EMin= 4.27680756D-02 Quartic linear search produced a step of -0.10980. Iteration 1 RMS(Cart)= 0.00280569 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00015 -0.00113 0.00016 -0.00097 1.92368 R2 1.92466 -0.00015 -0.00113 0.00016 -0.00098 1.92369 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00441 -0.00048 0.00413 1.84553 A2 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 A3 1.84097 0.00036 0.00421 0.00039 0.00468 1.84565 D1 -1.94393 -0.00035 -0.00885 0.00022 -0.00845 -1.95238 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.297808 -0.230243 0.816491 2 1 0 -0.900378 -1.167422 0.816530 3 1 0 -0.900359 0.238314 1.628129 4 1 0 -0.900407 0.238368 0.004836 --------------------------------------------------------------------- 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 1.623297 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): 293.7476897 293.7133655 190.3064827 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 11.8944654479 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=1020743. SCF Done: E(RB3LYP) = -56.5577685597 A.U. after 7 cycles Convg = 0.8710D-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 0.000007082 0.000000899 -0.000004137 2 1 0.000003004 0.000004442 -0.000009228 3 1 -0.000004031 0.000006515 -0.000008039 4 1 -0.000006055 -0.000011856 0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021404 RMS 0.000008854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024200 RMS 0.000011729 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= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3801D-01 3.4892D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48956 R2 0.01266 0.48952 R3 0.01209 0.01207 0.48801 A1 0.04831 0.04833 0.04837 0.12603 A2 0.03254 0.03255 0.03338 -0.03185 0.13752 A3 0.03254 0.03254 0.03338 -0.03185 -0.02248 D1 0.01773 0.01774 0.01707 0.00409 -0.00782 A3 D1 A3 0.13752 D1 -0.00783 0.02811 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47661 0.47688 Eigenvalues --- 0.52065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99707 0.00293 Iteration 1 RMS(Cart)= 0.00005286 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 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 -0.00001 0.00008 0.00007 1.84561 A2 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95238 0.00000 0.00002 -0.00006 -0.00003 -1.95241 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.629728D-09 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) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.297808 -0.230243 0.816491 2 1 0 -0.900378 -1.167422 0.816530 3 1 0 -0.900359 0.238314 1.628129 4 1 0 -0.900407 0.238368 0.004836 --------------------------------------------------------------------- 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 1.623297 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): 293.7476897 293.7133655 190.3064827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 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 -- 2.95072 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 -0.717035 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): = 104.7771 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= -13.0748 YY= -6.1591 ZZ= -6.1590 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6105 YY= 2.3052 ZZ= 2.3053 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1488 YYY= 3.4854 ZZZ= -15.0863 XYY= 8.2064 XXY= 3.0104 XXZ= -10.6757 XZZ= 9.3394 YZZ= 2.1867 YYZ= -5.0288 XYZ= -0.3469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.1091 YYYY= -10.9670 ZZZZ= -34.3520 XXXY= -9.2440 XXXZ= 32.7815 YYYX= -5.0286 YYYZ= 2.8458 ZZZX= 20.8665 ZZZY= 5.3566 XXYY= -14.5243 XXZZ= -22.5479 YYZZ= -8.0253 XXYZ= 2.4579 YYXZ= 6.7004 ZZXY= -2.7447 N-N= 1.189446544792D+01 E-N=-1.556684609486D+02 KE= 5.604582096329D+01 1|1|UNPC-CHWS-LAP88|FOpt|RB3LYP|6-31G(d,p)|H3N1|DB810|26-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3 optimisation||0,1| N,-1.2978076059,-0.2302428324,0.8164913116|H,-0.9003775828,-1.16742236 04,0.8165299368|H,-0.9003591619,0.2383137862,1.6281292866|H,-0.9004069 194,0.2383681766,0.0048363951||Version=EM64W-G09RevC.01|HF=-56.5577686 |RMSD=8.710e-010|RMSF=8.854e-006|Dipole=0.7264298,-0.0000059,0.|Quadru pole=-3.4277976,1.7138377,1.7139599,-0.3160739,1.120921,-0.0001423|PG= C01 [X(H3N1)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV 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 Sat Jan 26 17:40:54 2013.