Entering Link 1 = C:\G03W\l1.exe PID= 3172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 12-Feb-2009 ****************************************** %chk=nh4_opt_final %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt mp2/6-311g(d,p) geom=connectivity --------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- NH4 Opt Final ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.03772 B2 1.03776 B3 1.03776 B4 1.03772 A1 109.48396 A2 109.48396 A3 109.45817 D1 119.96919 D2 -120.0154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0377 estimate D2E/DX2 ! ! R2 R(1,3) 1.0378 estimate D2E/DX2 ! ! R3 R(1,4) 1.0378 estimate D2E/DX2 ! ! R4 R(1,5) 1.0377 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.484 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.484 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4582 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4333 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.484 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.484 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.037719 3 1 0 0.978336 0.000000 -0.346139 4 1 0 -0.488712 -0.847526 -0.346139 5 1 0 -0.489453 0.847231 -0.345684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.037719 0.000000 3 H 1.037763 1.694758 0.000000 4 H 1.037763 1.694758 1.694264 0.000000 5 H 1.037719 1.694452 1.694758 1.694758 0.000000 Stoichiometry H4N(1+) Framework group C2V[C2(N),SGV(H2),SGV'(H2)] Deg. of freedom 4 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000038 2 1 0 0.000000 -0.847226 0.599262 3 1 0 0.847132 0.000000 -0.599395 4 1 0 -0.847132 0.000000 -0.599395 5 1 0 0.000000 0.847226 0.599262 --------------------------------------------------------------------- Rotational constants (GHZ): 174.6713719 174.5986806 174.5793226 Standard basis: 6-311G(d,p) (5D, 7F) There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 64 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.1516976815 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 19 3 10 10 NBsUse= 42 1.00D-06 NBFU= 19 3 10 10 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) Virtual (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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 integrals in memory in canonical form, NReq= 1333249. SCF Done: E(RHF) = -56.5565562266 A.U. after 8 cycles Convg = 0.3272D-08 -V/T = 2.0033 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 42 NBasis= 42 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 41 NOA= 4 NOB= 4 NVA= 37 NVB= 37 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5885435166D-02 E2= -0.2143661544D-01 alpha-beta T2 = 0.4254214577D-01 E2= -0.1551194292D+00 beta-beta T2 = 0.5885435166D-02 E2= -0.2143661544D-01 ANorm= 0.1026797456D+01 E2 = -0.1979926601D+00 EUMP2 = -0.56754548886736D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1268365. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) Virtual (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.94247 -1.53663 -0.99157 -0.99146 -0.99139 Alpha virt. eigenvalues -- -0.10826 -0.01803 -0.01803 -0.01803 0.18427 Alpha virt. eigenvalues -- 0.18431 0.18442 0.41916 0.60462 0.60464 Alpha virt. eigenvalues -- 0.60464 0.88600 0.93868 0.93896 1.42918 Alpha virt. eigenvalues -- 1.42928 1.42935 1.61028 1.61029 1.61035 Alpha virt. eigenvalues -- 2.02728 2.02729 2.02741 2.17497 2.39512 Alpha virt. eigenvalues -- 2.39569 2.39570 2.66235 2.66255 2.86840 Alpha virt. eigenvalues -- 3.02813 3.02857 3.02858 4.82796 4.82827 Alpha virt. eigenvalues -- 4.82881 36.65644 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.849210 0.362361 0.362353 0.362353 0.362361 2 H 0.362361 0.338158 -0.008393 -0.008393 -0.008402 3 H 0.362353 -0.008393 0.338189 -0.008408 -0.008393 4 H 0.362353 -0.008393 -0.008408 0.338189 -0.008393 5 H 0.362361 -0.008402 -0.008393 -0.008393 0.338158 Mulliken atomic charges: 1 1 N -0.298638 2 H 0.324668 3 H 0.324651 4 H 0.324651 5 H 0.324668 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 24.9506 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2913 YY= -4.2904 ZZ= -4.2873 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0017 YY= -0.0007 ZZ= 0.0024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9449 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9449 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9999 YYYY= -5.9986 ZZZZ= -7.4069 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9387 XXZZ= -1.5290 YYZZ= -1.5294 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.615169768150D+01 E-N=-1.608825384084D+02 KE= 5.637308131054D+01 Symmetry A1 KE= 5.076363234977D+01 Symmetry A2 KE=-2.381825740883D-20 Symmetry B1 KE= 2.804707516170D+00 Symmetry B2 KE= 2.804741444608D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000033614 -0.000058185 -0.000047526 2 1 0.000016919 -0.000029285 -0.010604003 3 1 -0.010012438 0.000054013 0.003575515 4 1 0.004954765 0.008700698 0.003575515 5 1 0.005007141 -0.008667241 0.003500499 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604003 RMS 0.005483132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010631663 RMS 0.006715413 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.41627 R2 0.00000 0.41621 R3 0.00000 0.00000 0.41621 R4 0.00000 0.00000 0.00000 0.41627 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.41621 0.41621 0.41627 0.416271000.00000 RFO step: Lambda=-1.08067219D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01609343 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96101 -0.01060 0.00000 -0.02541 -0.02541 1.93560 R2 1.96109 -0.01063 0.00000 -0.02548 -0.02548 1.93561 R3 1.96109 -0.01063 0.00000 -0.02548 -0.02548 1.93561 R4 1.96101 -0.01060 0.00000 -0.02541 -0.02541 1.93560 A1 1.91086 -0.00003 0.00000 -0.00020 -0.00020 1.91066 A2 1.91086 -0.00003 0.00000 -0.00020 -0.00020 1.91066 A3 1.91041 0.00003 0.00000 0.00022 0.00022 1.91062 A4 1.90997 0.00009 0.00000 0.00056 0.00056 1.91054 A5 1.91086 -0.00003 0.00000 -0.00020 -0.00020 1.91066 A6 1.91086 -0.00003 0.00000 -0.00020 -0.00020 1.91066 Item Value Threshold Converged? Maximum Force 0.010632 0.000450 NO RMS Force 0.006715 0.000300 NO Maximum Displacement 0.025482 0.001800 NO RMS Displacement 0.016093 0.001200 NO Predicted change in Energy=-5.417391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000028 -0.000048 -0.000039 2 1 0 0.000083 -0.000144 1.024235 3 1 0 0.965701 0.000202 -0.341544 4 1 0 -0.482576 -0.836480 -0.341545 5 1 0 -0.483065 0.836174 -0.341348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024274 0.000000 3 H 1.024281 1.672654 0.000000 4 H 1.024281 1.672654 1.672586 0.000000 5 H 1.024274 1.672626 1.672654 1.672654 0.000000 Stoichiometry H4N(1+) Framework group C2V[C2(N),SGV(H2),SGV'(H2)] Deg. of freedom 4 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000007 2 1 0 0.000000 0.836313 0.591377 3 1 0 -0.836293 0.000000 -0.591402 4 1 0 0.836293 0.000000 -0.591402 5 1 0 0.000000 -0.836313 0.591377 --------------------------------------------------------------------- Rotational constants (GHZ): 179.2440613 179.2358552 179.2316155 Standard basis: 6-311G(d,p) (5D, 7F) There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 64 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3640066505 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 19 3 10 10 NBsUse= 42 1.00D-06 NBFU= 19 3 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) Virtual (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1333249. SCF Done: E(RHF) = -56.5582446076 A.U. after 10 cycles Convg = 0.1084D-08 -V/T = 2.0017 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 42 NBasis= 42 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 41 NOA= 4 NOB= 4 NVA= 37 NVB= 37 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5791348013D-02 E2= -0.2134231296D-01 alpha-beta T2 = 0.4167763242D-01 E2= -0.1541555088D+00 beta-beta T2 = 0.5791348013D-02 E2= -0.2134231296D-01 ANorm= 0.1026284721D+01 E2 = -0.1968401347D+00 EUMP2 = -0.56755084742318D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1268365. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006004 -0.000010393 -0.000008489 2 1 0.000001564 -0.000002707 0.000242186 3 1 0.000225621 0.000007820 -0.000075036 4 1 -0.000119480 -0.000191547 -0.000075036 5 1 -0.000113709 0.000196828 -0.000083625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242186 RMS 0.000124026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242187 RMS 0.000151851 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.89D-01 RLast= 5.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.41894 R2 0.00263 0.41879 R3 0.00263 0.00259 0.41879 R4 0.00267 0.00263 0.00263 0.41894 A1 -0.00004 -0.00004 -0.00004 -0.00004 0.16000 A2 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 A3 0.00002 0.00002 0.00002 0.00002 0.00000 A4 0.00013 0.00013 0.00013 0.00013 0.00000 A5 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 A6 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.41621 0.41624 0.41627 0.426761000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.02121. Iteration 1 RMS(Cart)= 0.00034304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93560 0.00024 0.00054 0.00001 0.00055 1.93614 R2 1.93561 0.00024 0.00054 -0.00001 0.00053 1.93615 R3 1.93561 0.00024 0.00054 -0.00001 0.00053 1.93615 R4 1.93560 0.00024 0.00054 0.00001 0.00055 1.93614 A1 1.91066 0.00000 0.00000 -0.00003 -0.00002 1.91064 A2 1.91066 0.00000 0.00000 -0.00003 -0.00002 1.91064 A3 1.91062 0.00000 0.00000 0.00002 0.00001 1.91064 A4 1.91054 0.00001 -0.00001 0.00010 0.00008 1.91062 A5 1.91066 0.00000 0.00000 -0.00003 -0.00002 1.91064 A6 1.91066 0.00000 0.00000 -0.00003 -0.00002 1.91064 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.701865D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0243 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0243 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0243 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.0243 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.4728 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4728 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4706 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4657 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4728 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000028 -0.000048 -0.000039 2 1 0 0.000083 -0.000144 1.024235 3 1 0 0.965701 0.000202 -0.341544 4 1 0 -0.482576 -0.836480 -0.341545 5 1 0 -0.483065 0.836174 -0.341348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024274 0.000000 3 H 1.024281 1.672654 0.000000 4 H 1.024281 1.672654 1.672586 0.000000 5 H 1.024274 1.672626 1.672654 1.672654 0.000000 Stoichiometry H4N(1+) Framework group C2V[C2(N),SGV(H2),SGV'(H2)] Deg. of freedom 4 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000007 2 1 0 0.000000 0.836313 0.591377 3 1 0 -0.836293 0.000000 -0.591402 4 1 0 0.836293 0.000000 -0.591402 5 1 0 0.000000 -0.836313 0.591377 --------------------------------------------------------------------- Rotational constants (GHZ): 179.2440613 179.2358552 179.2316155 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) Virtual (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.94041 -1.54668 -0.99977 -0.99976 -0.99974 Alpha virt. eigenvalues -- -0.10646 -0.01659 -0.01659 -0.01659 0.18571 Alpha virt. eigenvalues -- 0.18572 0.18573 0.43116 0.60712 0.60712 Alpha virt. eigenvalues -- 0.60712 0.87865 0.93449 0.93452 1.43986 Alpha virt. eigenvalues -- 1.43987 1.43989 1.61493 1.61494 1.61494 Alpha virt. eigenvalues -- 2.04187 2.04187 2.04189 2.18998 2.38363 Alpha virt. eigenvalues -- 2.38370 2.38370 2.68115 2.68118 2.87237 Alpha virt. eigenvalues -- 3.05180 3.05185 3.05185 4.87247 4.87253 Alpha virt. eigenvalues -- 4.87259 36.69287 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.819776 0.365535 0.365534 0.365534 0.365535 2 H 0.365535 0.338637 -0.008217 -0.008217 -0.008218 3 H 0.365534 -0.008217 0.338643 -0.008219 -0.008217 4 H 0.365534 -0.008217 -0.008219 0.338643 -0.008217 5 H 0.365535 -0.008218 -0.008217 -0.008217 0.338637 Mulliken atomic charges: 1 1 N -0.281913 2 H 0.320480 3 H 0.320476 4 H 0.320476 5 H 0.320480 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 24.6112 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3155 YY= -4.3153 ZZ= -4.3150 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0002 YY= 0.0000 ZZ= 0.0003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8563 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8563 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9357 YYYY= -5.9355 ZZZZ= -7.2682 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8670 XXZZ= -1.5342 YYZZ= -1.5342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.636400665048D+01 E-N=-1.613322558732D+02 KE= 5.646046551020D+01 Symmetry A1 KE= 5.079933907715D+01 Symmetry A2 KE= 3.707950375593D-20 Symmetry B1 KE= 2.830561258133D+00 Symmetry B2 KE= 2.830565174915D+00 Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.02427405 B2=1.02428086 B3=1.02428086 B4=1.02427405 A1=109.47277661 A2=109.47277661 A3=109.47056377 D1=119.99508743 D2=-120.00245628 1|1|UNPC-UNK|FOpt|RMP2-FC|6-311G(d,p)|H4N1(1+)|PCUSER|12-Feb-2009|0||# opt mp2/6-311g(d,p) geom=connectivity||NH4 Opt Final||1,1|N,0.0000276 398,-0.0000478439,-0.0000390799|H,0.0000830643,-0.0001438621,1.0242349 637|H,0.9657011171,0.0002023834,-0.3415444892|H,-0.4825761178,-0.83648 00861,-0.3415445544|H,-0.4830650239,0.8361739666,-0.3413481636||Versio n=IA32W-G03RevE.01|State=1-A1|HF=-56.5582446|MP2=-56.7550847|RMSD=1.08 4e-009|RMSF=1.240e-004|Thermal=0.|Dipole=0.0000122,-0.000021,-0.000017 2|PG=C02V [C2(N1),SGV(H2),SGV'(H2)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 12 11:17:07 2009.