Entering Link 1 = C:\G03W\l1.exe PID= 416. 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. 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 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 09-Feb-2009 ****************************************** %chk=nh3optimized6311gddinput.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt mp2=full/6-311+g(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=111,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90/1; 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=111,11=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=90/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1. B2 1. B3 1. A1 109.4712 A2 109.47125 D1 -119.99999 2 tetrahedral angles replaced. 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) 109.4712 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 240.0 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.942809 0.000000 -0.333333 4 1 0 -0.471404 -0.816497 -0.333333 --------------------------------------------------------------------- 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 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9519807 311.9519807 188.0456735 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820989 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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= 1250347. SCF Done: E(RHF) = -56.2146076181 A.U. after 11 cycles Convg = 0.2736D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6859331142D-02 E2= -0.2418413841D-01 alpha-beta T2 = 0.4466903312D-01 E2= -0.1709855789D+00 beta-beta T2 = 0.6859331142D-02 E2= -0.2418413841D-01 ANorm= 0.1028779712D+01 E2 = -0.2193538557D+00 EUMP2 = -0.56433961473776D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53576 -1.14549 -0.63962 -0.63962 -0.42055 Alpha virt. eigenvalues -- 0.10225 0.15853 0.15853 0.19733 0.27825 Alpha virt. eigenvalues -- 0.27825 0.31221 0.65845 0.65845 0.78520 Alpha virt. eigenvalues -- 0.95286 0.95286 0.98918 1.14816 1.36718 Alpha virt. eigenvalues -- 1.36718 1.78487 1.87324 1.93848 1.93848 Alpha virt. eigenvalues -- 2.26632 2.26632 2.56226 2.76883 2.76883 Alpha virt. eigenvalues -- 2.93220 3.02040 3.02040 3.20061 3.46430 Alpha virt. eigenvalues -- 3.46430 4.47853 5.27341 5.27341 37.08946 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.534133 0.387536 0.387536 0.387536 2 H 0.387536 0.443680 -0.031731 -0.031731 3 H 0.387536 -0.031731 0.443680 -0.031731 4 H 0.387536 -0.031731 -0.031731 0.443680 Mulliken atomic charges: 1 1 N -0.696741 2 H 0.232247 3 H 0.232247 4 H 0.232247 Sum of Mulliken charges= 0.00000 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.4694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6601 Tot= 1.6601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0837 YY= -6.0837 ZZ= -9.5055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1406 YY= 1.1406 ZZ= -2.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9645 ZZZ= -1.6358 XYY= 0.0000 XXY= -0.9645 XXZ= -0.8789 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8789 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6389 YYYY= -9.6389 ZZZZ= -12.7266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3285 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2130 XXZZ= -3.8599 YYZZ= -3.8599 XXYZ= 0.3285 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488209890D+01 E-N=-1.560347835935D+02 KE= 5.619788602366D+01 Symmetry A' KE= 5.356470639814D+01 Symmetry A" KE= 2.633179625519D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006465878 0.011199226 -0.004572066 2 1 0.000755915 -0.001309285 0.009440090 3 1 0.009152175 -0.001309283 -0.002434011 4 1 -0.003442211 -0.008580658 -0.002434013 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199226 RMS 0.006207098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009440090 RMS 0.006287900 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 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-6.18518078D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01149252 RMS(Int)= 0.00011701 Iteration 2 RMS(Cart)= 0.00008622 RMS(Int)= 0.00005903 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00944 0.00000 0.01977 0.02092 1.91064 R2 1.88973 0.00944 0.00000 0.01977 0.02092 1.91064 R3 1.88973 0.00944 0.00000 0.01977 0.02092 1.91064 A1 1.91063 -0.00022 0.00000 -0.00137 -0.00653 1.90411 A2 1.91063 -0.00154 0.00000 -0.00958 -0.00653 1.90411 A3 1.91063 -0.00154 0.00000 -0.00958 -0.00653 1.90411 A4 4.18879 0.00215 0.00000 0.01341 0.01579 4.20458 Item Value Threshold Converged? Maximum Force 0.009440 0.000450 NO RMS Force 0.006288 0.000300 NO Maximum Displacement 0.016144 0.001800 NO RMS Displacement 0.011870 0.001200 NO Predicted change in Energy=-3.047553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003540 0.006132 -0.002503 2 1 0 -0.000264 0.000457 1.008543 3 1 0 0.950776 0.000457 -0.336430 4 1 0 -0.475783 -0.823168 -0.336430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011068 0.000000 3 H 1.011068 1.647249 0.000000 4 H 1.011068 1.647249 1.647249 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.102958 2 1 0 0.000000 0.951039 -0.240236 3 1 0 -0.823624 -0.475520 -0.240236 4 1 0 0.823624 -0.475520 -0.240236 --------------------------------------------------------------------- Rotational constants (GHZ): 304.4074585 304.4074585 184.8050389 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9548214512 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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= 1250347. SCF Done: E(RHF) = -56.2142916632 A.U. after 9 cycles Convg = 0.6621D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6928323448D-02 E2= -0.2421221012D-01 alpha-beta T2 = 0.4529045645D-01 E2= -0.1715870625D+00 beta-beta T2 = 0.6928323448D-02 E2= -0.2421221012D-01 ANorm= 0.1029148728D+01 E2 = -0.2200114827D+00 EUMP2 = -0.56434303145926D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 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 -0.002176463 0.003769743 -0.001538992 2 1 0.000881736 -0.001527211 -0.000370877 3 1 -0.000055754 -0.001527211 0.000954934 4 1 0.001350481 -0.000715321 0.000954934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769743 RMS 0.001608793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002516007 RMS 0.001394810 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= 1.12D+00 RLast= 4.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49070 R2 0.01381 0.49070 R3 0.01381 0.01381 0.49070 A1 0.01618 0.01618 0.01618 0.15842 A2 0.02018 0.02018 0.02018 -0.00156 0.15857 A3 0.02018 0.02018 0.02018 -0.00156 -0.00143 A4 -0.04259 -0.04259 -0.04259 0.00381 0.00366 A3 A4 A3 0.15857 A4 0.00366 0.15092 Eigenvalues --- 0.12443 0.16000 0.16003 0.47688 0.47688 Eigenvalues --- 0.540341000.00000 RFO step: Lambda=-9.25875476D-05. Quartic linear search produced a step of 0.07427. Iteration 1 RMS(Cart)= 0.00722037 RMS(Int)= 0.00014261 Iteration 2 RMS(Cart)= 0.00008045 RMS(Int)= 0.00011569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91064 -0.00036 0.00155 0.00049 0.00342 1.91406 R2 1.91064 -0.00036 0.00155 0.00049 0.00342 1.91406 R3 1.91064 -0.00036 0.00155 0.00049 0.00342 1.91406 A1 1.90411 -0.00028 -0.00048 -0.00268 -0.00941 1.89470 A2 1.90411 -0.00185 -0.00048 -0.01257 -0.00941 1.89470 A3 1.90411 -0.00185 -0.00048 -0.01257 -0.00941 1.89470 A4 4.20458 0.00252 0.00117 0.01805 0.02208 4.22666 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.011048 0.001800 NO RMS Displacement 0.006082 0.001200 NO Predicted change in Energy=-4.015628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006916 0.011979 -0.004890 2 1 0 0.001022 -0.001771 1.007862 3 1 0 0.950562 -0.001771 -0.334990 4 1 0 -0.473747 -0.824097 -0.334990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012877 0.000000 3 H 1.012877 1.644651 0.000000 4 H 1.012877 1.644651 1.644651 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.105766 2 1 0 0.000000 0.949540 -0.246787 3 1 0 -0.822326 -0.474770 -0.246787 4 1 0 0.822326 -0.474770 -0.246787 --------------------------------------------------------------------- Rotational constants (GHZ): 302.2442115 302.2442115 185.3892061 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9367132683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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= 1250347. SCF Done: E(RHF) = -56.2142404632 A.U. after 9 cycles Convg = 0.6716D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6938261637D-02 E2= -0.2421175283D-01 alpha-beta T2 = 0.4540581634D-01 E2= -0.1717109167D+00 beta-beta T2 = 0.6938261637D-02 E2= -0.2421175283D-01 ANorm= 0.1029214428D+01 E2 = -0.2201344223D+00 EUMP2 = -0.56434374885539D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 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 -0.001025460 0.001776149 -0.000725110 2 1 0.000634296 -0.001098632 -0.001412787 3 1 -0.001120556 -0.001098632 0.001068948 4 1 0.001511721 0.000421115 0.001068949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776149 RMS 0.001138271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001813269 RMS 0.001361828 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.79D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54899 R2 0.07211 0.54899 R3 0.07211 0.07211 0.54899 A1 0.02555 0.02555 0.02555 0.14493 A2 0.01190 0.01190 0.01190 -0.01468 0.15053 A3 0.01190 0.01190 0.01190 -0.01468 -0.00947 A4 -0.03950 -0.03950 -0.03950 0.03501 0.02728 A3 A4 A3 0.15053 A4 0.02728 0.08834 Eigenvalues --- 0.03926 0.16000 0.16345 0.47688 0.47688 Eigenvalues --- 0.704691000.00000 RFO step: Lambda=-4.33569898D-05. Quartic linear search produced a step of 1.43582. Iteration 1 RMS(Cart)= 0.01230701 RMS(Int)= 0.00047828 Iteration 2 RMS(Cart)= 0.00021533 RMS(Int)= 0.00042097 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91406 -0.00139 0.00491 -0.00347 0.00192 1.91598 R2 1.91406 -0.00139 0.00491 -0.00347 0.00192 1.91598 R3 1.91406 -0.00139 0.00491 -0.00347 0.00192 1.91598 A1 1.89470 -0.00023 -0.01351 -0.00161 -0.01797 1.87673 A2 1.89470 -0.00138 -0.01351 -0.00545 -0.01797 1.87673 A3 1.89470 -0.00138 -0.01351 -0.00545 -0.01797 1.87673 A4 4.22666 0.00181 0.03170 0.00799 0.04014 4.26679 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.019253 0.001800 NO RMS Displacement 0.012118 0.001200 NO Predicted change in Energy=-6.295260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012798 0.022167 -0.009050 2 1 0 0.003822 -0.006620 1.004300 3 1 0 0.948137 -0.006620 -0.331163 4 1 0 -0.468335 -0.824421 -0.331163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013894 0.000000 3 H 1.013894 1.635601 0.000000 4 H 1.013894 1.635601 1.635601 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.110737 2 1 0 0.000000 0.944315 -0.258386 3 1 0 -0.817800 -0.472157 -0.258386 4 1 0 0.817800 -0.472157 -0.258386 --------------------------------------------------------------------- Rotational constants (GHZ): 299.5969130 299.5969130 187.4465508 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9310440863 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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= 1250347. SCF Done: E(RHF) = -56.2142056311 A.U. after 9 cycles Convg = 0.9673D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6942180892D-02 E2= -0.2420577597D-01 alpha-beta T2 = 0.4549250768D-01 E2= -0.1718230849D+00 beta-beta T2 = 0.6942180892D-02 E2= -0.2420577597D-01 ANorm= 0.1029260351D+01 E2 = -0.2202346369D+00 EUMP2 = -0.56434440267998D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 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 0.000395626 -0.000685245 0.000279750 2 1 0.000065885 -0.000114116 -0.001211950 3 1 -0.001120676 -0.000114116 0.000466100 4 1 0.000659165 0.000913476 0.000466100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211950 RMS 0.000655928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001206978 RMS 0.000801709 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.04D+00 RLast= 5.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50136 R2 0.02447 0.50136 R3 0.02447 0.02447 0.50136 A1 0.01307 0.01307 0.01307 0.14189 A2 0.00591 0.00591 0.00591 -0.01755 0.15264 A3 0.00591 0.00591 0.00591 -0.01755 -0.00736 A4 -0.01985 -0.01985 -0.01985 0.04112 0.02665 A3 A4 A3 0.15264 A4 0.02665 0.08448 Eigenvalues --- 0.03957 0.16000 0.16808 0.47688 0.47688 Eigenvalues --- 0.554041000.00000 RFO step: Lambda=-7.82996560D-06. Quartic linear search produced a step of 0.08547. Iteration 1 RMS(Cart)= 0.00191402 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91598 -0.00121 0.00016 -0.00221 -0.00194 1.91405 R2 1.91598 -0.00121 0.00016 -0.00221 -0.00194 1.91405 R3 1.91598 -0.00121 0.00016 -0.00221 -0.00194 1.91405 A1 1.87673 -0.00004 -0.00154 0.00074 -0.00132 1.87541 A2 1.87673 -0.00019 -0.00154 -0.00007 -0.00132 1.87541 A3 1.87673 -0.00019 -0.00154 -0.00007 -0.00132 1.87541 A4 4.26679 0.00023 0.00343 -0.00079 0.00285 4.26965 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-4.311230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013085 0.022663 -0.009252 2 1 0 0.004145 -0.007180 1.003031 3 1 0 0.947049 -0.007180 -0.330435 4 1 0 -0.467306 -0.823758 -0.330436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012870 0.000000 3 H 1.012870 1.633157 0.000000 4 H 1.012870 1.633157 1.633157 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.110975 2 1 0 0.000000 0.942904 -0.258942 3 1 0 -0.816579 -0.471452 -0.258942 4 1 0 0.816579 -0.471452 -0.258942 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0533273 300.0533273 188.0079276 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9435792103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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= 1250347. SCF Done: E(RHF) = -56.2142677858 A.U. after 8 cycles Convg = 0.3655D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6935484147D-02 E2= -0.2420226977D-01 alpha-beta T2 = 0.4543691296D-01 E2= -0.1717727887D+00 beta-beta T2 = 0.6935484147D-02 E2= -0.2420226977D-01 ANorm= 0.1029226837D+01 E2 = -0.2201773282D+00 EUMP2 = -0.56434445114010D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 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 0.000097619 -0.000169081 0.000069027 2 1 0.000004278 -0.000007410 -0.000231281 3 1 -0.000216628 -0.000007410 0.000081127 4 1 0.000114731 0.000183901 0.000081127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231281 RMS 0.000130248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230856 RMS 0.000151688 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.12D+00 RLast= 4.96D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47198 R2 -0.00490 0.47198 R3 -0.00490 -0.00490 0.47198 A1 0.00263 0.00263 0.00263 0.14085 A2 0.01212 0.01212 0.01212 -0.01790 0.15478 A3 0.01212 0.01212 0.01212 -0.01790 -0.00522 A4 -0.01616 -0.01616 -0.01616 0.04248 0.02516 A3 A4 A3 0.15478 A4 0.02516 0.08416 Eigenvalues --- 0.04060 0.16000 0.16940 0.46656 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-3.36702600D-08. Quartic linear search produced a step of 0.21432. Iteration 1 RMS(Cart)= 0.00030526 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91405 -0.00023 -0.00041 -0.00009 -0.00050 1.91355 R2 1.91405 -0.00023 -0.00041 -0.00009 -0.00050 1.91355 R3 1.91405 -0.00023 -0.00041 -0.00009 -0.00050 1.91355 A1 1.87541 0.00000 -0.00028 0.00031 0.00002 1.87543 A2 1.87541 -0.00002 -0.00028 0.00030 0.00002 1.87543 A3 1.87541 -0.00002 -0.00028 0.00030 0.00002 1.87543 A4 4.26965 0.00002 0.00061 -0.00066 -0.00004 4.26960 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.729783D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0129 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0129 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0129 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 107.4531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4531 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.4531 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 244.6328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013085 0.022663 -0.009252 2 1 0 0.004145 -0.007180 1.003031 3 1 0 0.947049 -0.007180 -0.330435 4 1 0 -0.467306 -0.823758 -0.330436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012870 0.000000 3 H 1.012870 1.633157 0.000000 4 H 1.012870 1.633157 1.633157 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.110975 2 1 0 0.000000 0.942904 -0.258942 3 1 0 -0.816579 -0.471452 -0.258942 4 1 0 0.816579 -0.471452 -0.258942 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0533273 300.0533273 188.0079276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54151 -1.14240 -0.63125 -0.63125 -0.42591 Alpha virt. eigenvalues -- 0.09984 0.16062 0.16062 0.19705 0.27346 Alpha virt. eigenvalues -- 0.27346 0.31412 0.65250 0.65250 0.79436 Alpha virt. eigenvalues -- 0.95037 0.95037 0.98694 1.15514 1.35520 Alpha virt. eigenvalues -- 1.35520 1.78666 1.83610 1.93910 1.93910 Alpha virt. eigenvalues -- 2.22788 2.22788 2.59513 2.78843 2.78843 Alpha virt. eigenvalues -- 2.95135 2.99597 2.99597 3.15400 3.44472 Alpha virt. eigenvalues -- 3.44472 4.50492 5.21731 5.21731 37.05445 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.535670 0.384039 0.384039 0.384039 2 H 0.384039 0.453335 -0.033319 -0.033319 3 H 0.384039 -0.033319 0.453335 -0.033319 4 H 0.384039 -0.033319 -0.033319 0.453335 Mulliken atomic charges: 1 1 N -0.687789 2 H 0.229263 3 H 0.229263 4 H 0.229263 Sum of Mulliken charges= 0.00000 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.7437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7874 Tot= 1.7874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1685 YY= -6.1685 ZZ= -9.4429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0915 YY= 1.0915 ZZ= -2.1829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9441 ZZZ= -1.7488 XYY= 0.0000 XXY= -0.9441 XXZ= -0.9434 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9434 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8639 YYYY= -9.8639 ZZZZ= -12.8572 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3596 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2880 XXZZ= -3.8724 YYZZ= -3.8724 XXYZ= 0.3596 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194357921026D+01 E-N=-1.557144525687D+02 KE= 5.614339262972D+01 Symmetry A' KE= 5.353549509987D+01 Symmetry A" KE= 2.607897529852D+00 Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 Variables: B1=1.01287017 B2=1.01287017 B3=1.01287017 A1=107.453106 A2=107.453106 D1=-115.36724476 1|1|UNPC-UNK|FOpt|RMP2-FU|6-311+G(d,p)|H3N1|PCUSER|09-Feb-2009|0||# op t mp2=full/6-311+g(d,p) geom=connectivity||Title Card Required||0,1|N, -0.0130847583,0.0226634286,-0.0092523024|H,0.004145083,-0.0071798155,1 .0030314941|H,0.9470489426,-0.007179585,-0.3304354937|H,-0.4673063669, -0.823758396,-0.3304357339||Version=IA32W-G03RevE.01|State=1-A1|HF=-56 .2142678|MP2=-56.4344451|RMSD=3.655e-009|RMSF=1.302e-004|Thermal=0.|Di pole=0.3233192,-0.5600051,0.2286212|PG=C03V [C3(N1),3SGV(H1)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 09 11:29:03 2009.