Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69305/Gau-11811.inp -scrdir=/home/scan-user-1/run/69305/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11812. 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: EM64L-G09RevC.01 23-Sep-2011 17-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3615543.cx1b/rwf ---------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; 1/14=-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; 1/14=-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; ------------------- Optimisation of NH3 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.54651 0.42056 -0.00001 H -0.14906 0.88912 0.81163 H -0.14908 -0.51662 0.00003 H -0.14911 0.88917 -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) 105.7414 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7479 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7486 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 -0.546512 0.420561 -0.000005 2 1 0 -0.149064 0.889117 0.811633 3 1 0 -0.149082 -0.516619 0.000033 4 1 0 -0.149111 0.889172 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 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): 293.7476518 293.7133566 190.3064486 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 11.8944647451 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 -0.45031 -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 -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337976 0.337975 2 H 0.337975 0.487754 -0.032373 -0.032366 3 H 0.337976 -0.032373 0.487751 -0.032365 4 H 0.337975 -0.032366 -0.032365 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239012 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): = 40.2464 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= -10.3004 YY= -6.1592 ZZ= -6.1590 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7609 YY= 1.3804 ZZ= 1.3805 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8063 YYY= -8.5398 ZZZ= 0.0000 XYY= 3.8077 XXY= -4.3319 XXZ= 0.0000 XZZ= 3.4811 YZZ= -1.8213 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6026 YYYY= -17.5459 ZZZZ= -9.7162 XXXY= 5.8064 XXXZ= 0.0000 YYYX= 4.5464 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9458 XXZZ= -5.1240 YYZZ= -3.6813 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.4470 N-N= 1.189446474514D+01 E-N=-1.556684539798D+02 KE= 5.604581730837D+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 0.000002474 0.000007252 -0.000004619 2 1 -0.000000705 0.000006219 -0.000005995 3 1 0.000001198 -0.000001134 -0.000009173 4 1 -0.000002966 -0.000012337 0.000019788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019788 RMS 0.000008137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022618 RMS 0.000011003 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 0.44663 R2 0.00000 0.44664 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= 6.63755521D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005449 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 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 A3 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 D1 1.95238 0.00000 0.00000 0.00001 0.00001 1.95239 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.610430D-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) 105.7414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -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 -0.546512 0.420561 -0.000005 2 1 0 -0.149064 0.889117 0.811633 3 1 0 -0.149082 -0.516619 0.000033 4 1 0 -0.149111 0.889172 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 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): 293.7476518 293.7133566 190.3064486 1\1\GINC-CX1-15-38-2\FOpt\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\17-Jan-20 13\0\\# opt freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine\\Opti misation of NH3\\0,1\N,-0.546512,0.420561,-0.000005\H,-0.149064,0.8891 17,0.811633\H,-0.149082,-0.516619,0.000033\H,-0.149111,0.889172,-0.811 66\\Version=EM64L-G09RevC.01\HF=-56.5577687\RMSD=9.054e-09\RMSF=8.137e -06\Dipole=0.7264298,-0.000006,0.0000002\Quadrupole=-2.0526691,1.02626 46,1.0264045,0.5773118,0.0000719,-0.0001325\PG=C01 [X(H3N1)]\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 17:56:01 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Optimisation of NH3 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.546512,0.420561,-0.000005 H,0,-0.149064,0.889117,0.811633 H,0,-0.149082,-0.516619,0.000033 H,0,-0.149111,0.889172,-0.81166 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) 105.7414 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7479 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7486 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 111.8631 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 -0.546512 0.420561 -0.000005 2 1 0 -0.149064 0.889117 0.811633 3 1 0 -0.149082 -0.516619 0.000033 4 1 0 -0.149111 0.889172 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 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): 293.7476518 293.7133566 190.3064486 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 11.8944647451 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: chk.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) = -56.5577687216 A.U. after 1 cycles Convg = 0.6306D-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 1.08D+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= 9.34D-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 -0.45031 -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 -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337976 0.337975 2 H 0.337975 0.487754 -0.032373 -0.032366 3 H 0.337976 -0.032373 0.487751 -0.032365 4 H 0.337975 -0.032366 -0.032365 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239012 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 APT atomic charges: 1 1 N -0.391091 2 H 0.130359 3 H 0.130362 4 H 0.130370 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): = 40.2464 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= -10.3004 YY= -6.1592 ZZ= -6.1590 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7609 YY= 1.3804 ZZ= 1.3805 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8063 YYY= -8.5398 ZZZ= 0.0000 XYY= 3.8077 XXY= -4.3319 XXZ= 0.0000 XZZ= 3.4811 YZZ= -1.8213 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6026 YYYY= -17.5459 ZZZZ= -9.7162 XXXY= 5.8064 XXXZ= 0.0000 YYYX= 4.5464 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9458 XXZZ= -5.1240 YYZZ= -3.6813 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.4470 N-N= 1.189446474514D+01 E-N=-1.556684540382D+02 KE= 5.604581733830D+01 Exact polarizability: 6.067 0.000 9.826 0.000 0.000 9.827 Approx polarizability: 7.116 0.000 11.922 0.000 -0.001 11.923 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 --- -10.1701 0.0004 0.0015 0.0015 9.1698 14.6422 Low frequencies --- 1089.3132 1693.9160 1693.9484 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 -- 1089.3132 1693.9160 1693.9484 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4451 13.5609 13.5561 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.05 0.04 0.00 -0.04 0.05 2 1 -0.53 0.11 0.18 -0.23 -0.21 0.28 -0.11 0.63 -0.29 3 1 -0.53 -0.21 0.00 0.21 0.12 -0.43 -0.15 -0.08 -0.62 4 1 -0.53 0.11 -0.18 0.02 -0.66 -0.37 0.26 -0.02 0.16 4 5 6 A A A Frequencies -- 3461.2776 3589.7755 3589.9075 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2509 8.2633 8.2639 IR Inten -- 1.0589 0.2690 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 -0.03 0.07 0.00 0.07 0.03 2 1 -0.18 -0.27 -0.47 -0.17 -0.23 -0.35 -0.26 -0.30 -0.55 3 1 -0.18 0.55 0.00 -0.14 0.33 0.02 0.28 -0.67 0.01 4 1 -0.18 -0.27 0.48 0.31 0.38 -0.65 -0.02 0.00 0.05 ------------------- - 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 -- 6.14385 6.14457 9.48334 X 0.00005 0.00002 1.00000 Y -0.51708 0.85594 0.00001 Z 0.85594 0.51708 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09600 9.13326 Rotational constants (GHZ): 293.74765 293.71336 190.30645 Zero-point vibrational energy 90426.5 (Joules/Mol) 21.61246 (Kcal/Mol) Vibrational temperatures: 1567.28 2437.16 2437.21 4980.00 5164.88 (Kelvin) 5165.07 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= 0.015365 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 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 0.855906D-07 -7.067574 -16.273691 Total V=0 0.594912D+09 8.774453 20.203924 Vib (Bot) 0.144706D-15 -15.839512 -36.471825 Vib (V=0) 0.100581D+01 0.002515 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002472 0.000007252 -0.000004619 2 1 -0.000000705 0.000006220 -0.000005995 3 1 0.000001199 -0.000001135 -0.000009173 4 1 -0.000002966 -0.000012336 0.000019788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019788 RMS 0.000008137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022617 RMS 0.000011003 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 -0.00257 -0.00257 0.44946 A1 0.00871 0.00870 -0.00722 0.05337 A2 0.02140 -0.00143 0.02397 -0.04151 0.14020 A3 -0.00143 0.02140 0.02398 -0.04151 -0.02111 D1 0.01808 0.01807 0.01191 0.02513 0.00319 A3 D1 A3 0.14020 D1 0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04539 0.15058 0.15953 0.44970 0.45387 Eigenvalues --- 0.45400 Angle between quadratic step and forces= 30.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005098 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 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00004 -0.00004 1.92368 A1 1.84553 0.00001 0.00000 0.00005 0.00005 1.84559 A2 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 A3 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 D1 1.95238 0.00000 0.00000 0.00000 0.00000 1.95238 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.475357D-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) 105.7414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-38-2\Freq\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\17-Jan-20 13\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq\\Optimisation of NH3\\0,1\N,-0.546512,0.420561,-0.000005\H,-0.1 49064,0.889117,0.811633\H,-0.149082,-0.516619,0.000033\H,-0.149111,0.8 89172,-0.81166\\Version=EM64L-G09RevC.01\HF=-56.5577687\RMSD=6.306e-10 \RMSF=8.137e-06\ZeroPoint=0.0344417\Thermal=0.0373046\Dipole=0.7264298 ,-0.000006,0.0000002\DipoleDeriv=-0.5555143,0.000005,0.0000041,-0.0000 036,-0.3088844,-0.0000053,0.000013,-0.0000053,-0.308873,0.1851639,-0.0 930709,-0.1611924,-0.0468854,0.1321423,-0.050537,-0.0812135,-0.0505535 ,0.073771,0.1851706,0.1861258,0.0000051,0.0937728,0.0445909,-0.0000066 ,-0.0000033,0.0000093,0.1613233,0.1851797,-0.0930599,0.1611832,-0.0468 837,0.1321512,0.050549,0.0812038,0.0505495,0.0737788\Polar=6.0673668,- 0.0000242,9.8262019,0.0001936,-0.0003511,9.8266204\PG=C01 [X(H3N1)]\NI mag=0\\0.22809151,-0.00002334,0.63160551,0.00003812,-0.00000110,0.6315 8311,-0.07603911,-0.08928174,-0.15464429,0.07583082,-0.05947203,-0.135 45438,-0.13002793,0.07080815,0.14401979,-0.10301300,-0.13002845,-0.285 61444,0.12265052,0.14582850,0.31241562,-0.07603294,0.17856959,-0.00000 262,0.00010573,-0.01847262,-0.00242711,0.07582505,0.11895038,-0.360688 92,0.00001102,0.01133778,-0.01796609,0.00277969,-0.14162432,0.39661326 ,-0.00000278,0.00001079,-0.06038373,0.01478372,-0.03438124,0.00027822, 0.00000455,-0.00000674,0.05982521,-0.07601946,-0.08926452,0.15460878,0 .00010256,0.00713649,-0.01721042,0.00010216,0.01133615,-0.01478548,0.0 7581474,-0.05945501,-0.13546220,0.13001800,0.00713580,0.00940069,-0.01 857974,-0.01847266,-0.01795824,0.03437719,0.07079187,0.14401976,0.1029 7766,0.13001876,-0.28558494,0.01721004,0.01858067,-0.02707940,0.002425 18,-0.00278398,0.00028030,-0.12261288,-0.14581545,0.31238405\\-0.00000 247,-0.00000725,0.00000462,0.00000070,-0.00000622,0.00000599,-0.000001 20,0.00000114,0.00000917,0.00000297,0.00001234,-0.00001979\\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 17:56:09 2013.