Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6- 31GDP_OPT.chk --------------------------------------------- # opt hf/6-31+g(d,p) 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=6,7=111,11=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=6,7=111,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.33494 0.10309 0.00877 H 0.66826 -0.83972 0.00877 H 0.66828 0.57449 0.82527 H 0.66828 0.57449 -0.80773 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 0.334937 0.103093 0.008771 2 1 0 0.668259 -0.839720 0.008771 3 1 0 0.668276 0.574493 0.825267 4 1 0 0.668276 0.574493 -0.807726 --------------------------------------------------------------------- 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): 311.9520801 311.9518718 188.0456673 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819764 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1019354. SCF Done: E(RHF) = -56.2008895073 A.U. after 11 cycles Convg = 0.1379D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54723 -1.14694 -0.63963 -0.63963 -0.41977 Alpha virt. eigenvalues -- 0.11557 0.16839 0.16839 0.20377 0.35828 Alpha virt. eigenvalues -- 0.35828 0.39495 1.06281 1.06281 1.14056 Alpha virt. eigenvalues -- 1.18906 1.18906 1.31763 1.35180 1.69386 Alpha virt. eigenvalues -- 1.69386 2.19304 2.37971 2.55943 2.55943 Alpha virt. eigenvalues -- 2.77347 2.77347 3.07544 3.33942 3.33942 Alpha virt. eigenvalues -- 3.69589 3.81875 3.81875 4.39131 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.793948 0.364222 0.364222 0.364222 2 H 0.364222 0.400904 -0.030332 -0.030332 3 H 0.364222 -0.030332 0.400904 -0.030332 4 H 0.364222 -0.030332 -0.030332 0.400904 Mulliken atomic charges: 1 1 N -0.886615 2 H 0.295538 3 H 0.295538 4 H 0.295538 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): = 32.5266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7379 Y= 0.0000 Z= 0.0000 Tot= 1.7379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0634 YY= -6.0781 ZZ= -6.0781 XY= 0.1792 XZ= 0.0152 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3235 YY= 0.6618 ZZ= 0.6618 XY= 0.1792 XZ= 0.0152 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7537 YYY= -2.8627 ZZZ= -0.1599 XYY= -1.7023 XXY= -0.8312 XXZ= -0.0707 XZZ= -1.7207 YZZ= 0.3563 YYZ= -0.0533 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.1894 YYYY= -10.3567 ZZZZ= -9.5666 XXXY= -1.0055 XXXZ= -0.0855 YYYX= -1.2835 YYYZ= -0.0251 ZZZX= -0.0453 ZZZY= 0.0094 XXYY= -4.3083 XXZZ= -4.2231 YYZZ= -3.0503 XXYZ= -0.0073 YYXZ= -0.0149 ZZXY= 0.5758 N-N= 1.208488197636D+01 E-N=-1.558420507186D+02 KE= 5.605692891581D+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 -0.001305877 -0.000000057 -0.000000007 2 1 0.000435287 0.001006890 0.000000000 3 1 0.000435296 -0.000503414 -0.000872058 4 1 0.000435294 -0.000503418 0.000872064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305877 RMS 0.000665546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001062547 RMS 0.000777705 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 0.47688 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=-3.71299755D-05 EMin= 5.63503358D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00611348 RMS(Int)= 0.00007539 Iteration 2 RMS(Cart)= 0.00004045 RMS(Int)= 0.00006207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00080 0.00000 -0.00169 -0.00169 1.88804 R2 1.88973 -0.00080 0.00000 -0.00169 -0.00169 1.88804 R3 1.88973 -0.00080 0.00000 -0.00169 -0.00169 1.88804 A1 1.91063 -0.00011 0.00000 -0.00732 -0.00743 1.90320 A2 1.91063 -0.00076 0.00000 -0.00806 -0.00812 1.90251 A3 1.91063 -0.00076 0.00000 -0.00807 -0.00812 1.90251 D1 -2.09439 0.00106 0.00000 0.01884 0.01875 -2.07564 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.010012 0.001800 NO RMS Displacement 0.006135 0.001200 NO Predicted change in Energy=-1.831669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.329639 0.103039 0.008864 2 1 0 0.670012 -0.836303 0.008607 3 1 0 0.670029 0.572926 0.822225 4 1 0 0.670067 0.572696 -0.804614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999108 0.000000 3 H 0.999108 1.627237 0.000000 4 H 0.999108 1.626839 1.626839 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): 311.6619670 311.4947834 189.4401363 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0984052911 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 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=1019354. SCF Done: E(RHF) = -56.2009098365 A.U. after 8 cycles Convg = 0.8643D-08 -V/T = 2.0024 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 -0.000931720 0.000032725 -0.000056690 2 1 0.000318514 -0.000450754 0.000051946 3 1 0.000318527 0.000180393 0.000416353 4 1 0.000294680 0.000237636 -0.000411609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931720 RMS 0.000387276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547248 RMS 0.000364962 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.03D-05 DEPred=-1.83D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0178D-02 Trust test= 1.11D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51243 R2 0.03554 0.51243 R3 0.03613 0.03614 0.51361 A1 -0.02428 -0.02429 -0.02427 0.12243 A2 -0.00152 -0.00152 -0.00122 -0.04050 0.12821 A3 -0.00152 -0.00152 -0.00122 -0.04050 -0.03179 D1 -0.02969 -0.02969 -0.03007 0.00537 -0.01017 A3 D1 A3 0.12821 D1 -0.01017 0.03097 ITU= 1 0 Eigenvalues --- 0.04257 0.15752 0.16000 0.47688 0.47688 Eigenvalues --- 0.58658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.52966659D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09515 -0.09515 Iteration 1 RMS(Cart)= 0.00144072 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.88804 0.00053 -0.00016 0.00123 0.00107 1.88911 R2 1.88804 0.00053 -0.00016 0.00123 0.00107 1.88911 R3 1.88804 0.00055 -0.00016 0.00127 0.00111 1.88915 A1 1.90320 -0.00008 -0.00071 -0.00191 -0.00263 1.90057 A2 1.90251 -0.00009 -0.00077 -0.00128 -0.00206 1.90045 A3 1.90251 -0.00009 -0.00077 -0.00128 -0.00206 1.90045 D1 -2.07564 0.00021 0.00178 0.00380 0.00557 -2.07008 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-1.741586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327934 0.103081 0.008791 2 1 0 0.670590 -0.836035 0.008747 3 1 0 0.670608 0.572671 0.822063 4 1 0 0.670615 0.572641 -0.804518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999676 0.000000 3 H 0.999676 1.626633 0.000000 4 H 0.999694 1.626582 1.626582 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): 310.9664477 310.9448687 189.5270382 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0922408155 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 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=1019354. DSYEVD returned Info= 69 IAlg= 4 N= 34 NDim= 34 NE2= 981507 trying DSYEV. SCF Done: E(RHF) = -56.2009118140 A.U. after 8 cycles Convg = 0.3861D-08 -V/T = 2.0025 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 -0.000134983 0.000013612 -0.000023559 2 1 0.000048305 -0.000105828 0.000008325 3 1 0.000048304 0.000045699 0.000095814 4 1 0.000038374 0.000046517 -0.000080580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134983 RMS 0.000068493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115974 RMS 0.000072985 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-06 DEPred=-1.74D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 7.07D-03 DXNew= 5.0454D-01 2.1204D-02 Trust test= 1.14D+00 RLast= 7.07D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49251 R2 0.01563 0.49252 R3 0.01739 0.01739 0.49627 A1 -0.00748 -0.00748 -0.00726 0.11304 A2 0.00793 0.00793 0.00772 -0.04845 0.12346 A3 0.00793 0.00793 0.00772 -0.04845 -0.03654 D1 -0.02434 -0.02434 -0.02295 0.00951 -0.01213 A3 D1 A3 0.12346 D1 -0.01213 0.04410 ITU= 1 1 0 Eigenvalues --- 0.04199 0.15776 0.16000 0.47688 0.47692 Eigenvalues --- 0.53129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.42216690D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17916 -0.20458 0.02542 Iteration 1 RMS(Cart)= 0.00015751 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.88911 0.00012 0.00024 0.00002 0.00025 1.88936 R2 1.88911 0.00012 0.00024 0.00002 0.00025 1.88936 R3 1.88915 0.00010 0.00024 -0.00003 0.00021 1.88936 A1 1.90057 -0.00001 -0.00028 0.00001 -0.00027 1.90029 A2 1.90045 0.00000 -0.00016 0.00000 -0.00017 1.90029 A3 1.90045 0.00000 -0.00016 0.00000 -0.00017 1.90029 D1 -2.07008 0.00001 0.00052 0.00000 0.00052 -2.06956 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.454965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9997 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9997 -DE/DX = 0.0001 ! ! R3 R(1,4) 0.9997 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.8945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8879 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.8879 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.6067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327934 0.103081 0.008791 2 1 0 0.670590 -0.836035 0.008747 3 1 0 0.670608 0.572671 0.822063 4 1 0 0.670615 0.572641 -0.804518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999676 0.000000 3 H 0.999676 1.626633 0.000000 4 H 0.999694 1.626582 1.626582 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): 310.9664477 310.9448687 189.5270382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54751 -1.14821 -0.63896 -0.63894 -0.42151 Alpha virt. eigenvalues -- 0.11478 0.16865 0.16866 0.20379 0.35782 Alpha virt. eigenvalues -- 0.35783 0.39699 1.06264 1.06264 1.14093 Alpha virt. eigenvalues -- 1.18762 1.18765 1.32363 1.35514 1.69176 Alpha virt. eigenvalues -- 1.69178 2.18364 2.38386 2.56653 2.56657 Alpha virt. eigenvalues -- 2.76578 2.76584 3.09191 3.33760 3.33764 Alpha virt. eigenvalues -- 3.69601 3.82139 3.82140 4.39013 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.791923 0.364097 0.364097 0.364093 2 H 0.364097 0.402890 -0.030861 -0.030865 3 H 0.364097 -0.030861 0.402890 -0.030865 4 H 0.364093 -0.030865 -0.030865 0.402907 Mulliken atomic charges: 1 1 N -0.884209 2 H 0.294739 3 H 0.294739 4 H 0.294731 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): = 32.3663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7788 Y= 0.0000 Z= -0.0001 Tot= 1.7788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0092 YY= -6.1029 ZZ= -6.1031 XY= 0.1834 XZ= 0.0156 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2708 YY= 0.6355 ZZ= 0.6353 XY= 0.1834 XZ= 0.0156 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5378 YYY= -2.8504 ZZZ= -0.1609 XYY= -1.6684 XXY= -0.8256 XXZ= -0.0704 XZZ= -1.6873 YZZ= 0.3339 YYZ= -0.0536 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.8834 YYYY= -10.3634 ZZZZ= -9.5801 XXXY= -0.9831 XXXZ= -0.0838 YYYX= -1.2643 YYYZ= -0.0249 ZZZX= -0.0445 ZZZY= 0.0088 XXYY= -4.2671 XXZZ= -4.1827 YYZZ= -3.0591 XXYZ= -0.0072 YYXZ= -0.0146 ZZXY= 0.5705 N-N= 1.209224081552D+01 E-N=-1.558588164648D+02 KE= 5.606276605435D+01 1|1|UNPC-CHWS-LAP73|FOpt|RHF|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# opt hf/6-31+g(d,p) geom=connectivity nosymm||Title Card Required||0,1| N,0.3279344447,0.1030810978,0.0087907661|H,0.6705903212,-0.8360347418, 0.008746722|H,0.6706075155,0.5726709141,0.8220632839|H,0.6706146385,0. 5726411299,-0.8045182621||Version=EM64W-G09RevC.01|HF=-56.2009118|RMSD =3.861e-009|RMSF=6.849e-005|Dipole=0.6998444,0.0000063,-0.0000257|Quad rupole=-0.9448058,0.4724654,0.4723404,0.1363809,0.0115704,0.0001004|PG =C01 [X(H3N1)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 5 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:45:27 2012.