Entering Gaussian System, Link 0=g03 Input=nh3_scan.com Output=nh3_scan.log Initial command: /Applications/g03/l1.exe /tmp/Gau-5020.inp -scrdir=/tmp/ Entering Link 1 = /Applications/g03/l1.exe PID= 5021. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: Mac32-G03RevC.02 12-Jun-2004 25-Jan-2007 ****************************************** %chk=nh3_scan.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=100GB ------------------------------- #opt=z-matrix b3lyp/6-311G(d,p) ------------------------------- 1/10=7,14=-1,18=40,26=3,38=1/1,3; 2/17=6,18=5,29=3,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/10=7,14=-1,18=40/3(1); 99//99; 2/29=3/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=40/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- scan barrier to inversion for nh3 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X N 1 2. H 2 R1 1 A1 H 2 R1 1 A1 3 T1 0 H 2 R1 1 A1 3 -T1 0 Variables: R1 1.01 A1 90. Scan 20 -2. T1 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.01 estimate D2E/DX2 ! ! A1 90.0 Scan ! ! T1 120.0 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of optimizations in scan= 21 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.010000( 2) 1 90.000( 5) 4 3 H 2 1.010000( 3) 1 90.000( 6) 3 120.000( 8) 0 5 4 H 2 1.010000( 4) 1 90.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 1.010000 .000000 2.000000 4 1 0 -.505000 .874686 2.000000 5 1 0 -.505000 -.874686 2.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.240558 1.010000 .000000 4 H 2.240558 1.010000 1.749371 .000000 5 H 2.240558 1.010000 1.749371 1.749371 .000000 Interatomic angles: X1-N2-H3= 90. X1-N2-H4= 90. H3-N2-H4=120. X1-N2-H5= 90. H3-N2-H5=120. H4-N2-H5=120. Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 .000000 .000000 .000000 2 1 0 .000000 1.010000 .000000 3 1 0 .874686 -.505000 .000000 4 1 0 -.874686 -.505000 .000000 --------------------------------------------------------------------- Rotational constants (GHZ): 327.7163029 327.7163029 163.8581514 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9101813716 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 18 2 10 6 NBsUse= 36 1.00E-06 NBFU= 18 2 10 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758759. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5671668749 A.U. after 9 cycles Convg = .2539E-08 -V/T = 2.0042 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.26178 -.82113 -.46879 -.46879 -.22380 Alpha virt. eigenvalues -- .04567 .12186 .12186 .36083 .36083 Alpha virt. eigenvalues -- .39672 .61175 .71735 .71735 .89424 Alpha virt. eigenvalues -- 1.20545 1.20545 1.45339 1.59291 1.59291 Alpha virt. eigenvalues -- 1.73517 1.87089 2.01498 2.01498 2.35130 Alpha virt. eigenvalues -- 2.47630 2.47630 2.51151 2.51151 3.03343 Alpha virt. eigenvalues -- 3.10539 3.10539 3.71998 4.78682 4.78682 Alpha virt. eigenvalues -- 35.63048 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.480631 .389129 .389129 .389129 2 H .389129 .458173 -.031654 -.031654 3 H .389129 -.031654 .458173 -.031654 4 H .389129 -.031654 -.031654 .458173 Mulliken atomic charges: 1 1 N -.648019 2 H .216006 3 H .216006 4 H .216006 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 26.2303 Charge= .0000 electrons Dipole moment (field-independent basis, Debye): X= .0000 Y= .0000 Z= .0000 Tot= .0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6140 YY= -5.6140 ZZ= -9.3534 XY= .0000 XZ= .0000 YZ= .0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2465 YY= 1.2465 ZZ= -2.4930 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= .0000 YYY= 1.2101 ZZZ= .0000 XYY= .0000 XXY= -1.2101 XXZ= .0000 XZZ= .0000 YZZ= .0000 YYZ= .0000 XYZ= .0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4245 YYYY= -9.4245 ZZZZ= -9.0645 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -3.1415 XXZZ= -3.5063 YYZZ= -3.5063 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 1.191018137157E+01 E-N=-1.561178087241E+02 KE= 5.633327407094E+01 Symmetry A1 KE= 5.047241688784E+01 Symmetry A2 KE=-4.239195576329E-19 Symmetry B1 KE= 2.645439221236E+00 Symmetry B2 KE= 3.215417961859E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .000000000 2 1 -.010363002 .000000000 .000000000 3 1 .005181501 -.008974623 .000000000 4 1 .005181501 .008974623 .000000000 ------------------------------------------------------------------- Cartesian Forces: Max .010363002 RMS .005181501 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 -.010363( 2) 1 .000000( 5) 3 H 2 -.010363( 3) 1 .000000( 6) 3 .000000( 8) 0 4 H 2 -.010363( 4) 1 .000000( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010363002 RMS .005983082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.37918 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.379181000.00000 RFO step: Lambda=-7.00443974E-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90862 -.03109 .00000 -.02253 -.02253 1.88609 A1 1.57080 .00000 .00000 .00000 .00000 1.57080 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .031089 .000450 NO RMS Force .021983 .000300 NO Maximum Displacement .022530 .001800 NO RMS Displacement .013008 .001200 NO Predicted change in Energy=-3.503999E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .998077( 2) 1 90.000( 5) 4 3 H 2 .998077( 3) 1 90.000( 6) 3 120.000( 8) 0 5 4 H 2 .998077( 4) 1 90.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .998077 .000000 2.000000 4 1 0 -.499039 .864360 2.000000 5 1 0 -.499039 -.864360 2.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.235209 .998077 .000000 4 H 2.235209 .998077 1.728721 .000000 5 H 2.235209 .998077 1.728721 1.728721 .000000 Interatomic angles: X1-N2-H3= 90. X1-N2-H4= 90. H3-N2-H4=120. X1-N2-H5= 90. H3-N2-H5=120. H4-N2-H5=120. Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 .000000 .000000 .000000 2 1 0 .000000 .998077 .000000 3 1 0 .864360 -.499039 .000000 4 1 0 -.864360 -.499039 .000000 --------------------------------------------------------------------- Rotational constants (GHZ): 335.5925219 335.5925219 167.7962609 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0524541802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 18 2 10 6 NBsUse= 36 1.00E-06 NBFU= 18 2 10 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758759. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5675027035 A.U. after 8 cycles Convg = .2428E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .000000000 2 1 .000565065 .000000000 .000000000 3 1 -.000282533 .000489361 .000000000 4 1 -.000282533 -.000489361 .000000000 ------------------------------------------------------------------- Cartesian Forces: Max .000565065 RMS .000282533 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000565( 2) 1 .000000( 5) 3 H 2 .000565( 3) 1 .000000( 6) 3 .000000( 8) 0 4 H 2 .000565( 4) 1 .000000( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .000565065 RMS .000326241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.58E-01 RLast= 2.25E-02 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.45512 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.455121000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of -.04989. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88609 .00170 .00112 .00000 .00112 1.88722 A1 1.57080 .00000 .00000 .00000 .00000 1.57080 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .001695 .000450 NO RMS Force .001199 .000300 NO Maximum Displacement .001124 .001800 YES RMS Displacement .000649 .001200 YES Predicted change in Energy=-9.862172E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .998672( 2) 1 90.000( 5) 4 3 H 2 .998672( 3) 1 90.000( 6) 3 120.000( 8) 0 5 4 H 2 .998672( 4) 1 90.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .998672 .000000 2.000000 4 1 0 -.499336 .864876 2.000000 5 1 0 -.499336 -.864876 2.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.235475 .998672 .000000 4 H 2.235475 .998672 1.729751 .000000 5 H 2.235475 .998672 1.729751 1.729751 .000000 Interatomic angles: X1-N2-H3= 90. X1-N2-H4= 90. H3-N2-H4=120. X1-N2-H5= 90. H3-N2-H5=120. H4-N2-H5=120. Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 .000000 .000000 .000000 2 1 0 .000000 .998672 .000000 3 1 0 .864876 -.499336 .000000 4 1 0 -.864876 -.499336 .000000 --------------------------------------------------------------------- Rotational constants (GHZ): 335.1929075 335.1929075 167.5964538 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0452761771 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 18 2 10 6 NBsUse= 36 1.00E-06 NBFU= 18 2 10 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758759. SCF Done: E(RB+HF-LYP) = -56.5675036555 A.U. after 5 cycles Convg = .5996E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .000000000 2 1 -.000000079 .000000000 .000000000 3 1 .000000040 -.000000069 .000000000 4 1 .000000040 .000000069 .000000000 ------------------------------------------------------------------- Cartesian Forces: Max .000000079 RMS .000000040 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000000( 2) 1 .000000( 5) 3 H 2 .000000( 3) 1 .000000( 6) 3 .000000( 8) 0 4 H 2 .000000( 4) 1 .000000( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .000000079 RMS .000000046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 Trust test= 9.65E-01 RLast= 1.12E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.45232 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.452321000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of -.00014. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88722 .00000 .00000 .00000 .00000 1.88722 A1 1.57080 .00000 .00000 .00000 .00000 1.57080 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000000 .000450 YES RMS Force .000000 .000300 YES Maximum Displacement .000000 .001800 YES RMS Displacement .000000 .001200 YES Predicted change in Energy=-1.944710E-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 0.9987 -DE/DX = 0.0 ! ! A1 90.0 -DE/DX = 0.0 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .998672( 2) 1 88.000( 5) 4 3 H 2 .998672( 3) 1 88.000( 6) 3 120.000( 8) 0 5 4 H 2 .998672( 4) 1 88.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .998064 .000000 1.965147 4 1 0 -.499032 .864349 1.965147 5 1 0 -.499032 -.864349 1.965147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.204072 .998672 .000000 4 H 2.204072 .998672 1.728697 .000000 5 H 2.204072 .998672 1.728697 1.728697 .000000 Interatomic angles: X1-N2-H3= 88. X1-N2-H4= 88. H3-N2-H4=119.8792 X1-N2-H5= 88. H3-N2-H5=119.8792 H4-N2-H5=119.8792 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=D03H [O(N1),3C2(H1)] New FWG=C03V [C3(N1),3SGV(H1)] 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 .000000 .000000 .010456 2 1 0 .000000 .998064 -.024397 3 1 0 -.864349 -.499032 -.024397 4 1 0 .864349 -.499032 -.024397 --------------------------------------------------------------------- Rotational constants (GHZ): 334.9298492 334.9298492 167.8008310 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0458356049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (?A) (?A) (?A) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5676455330 A.U. after 10 cycles Convg = .9801E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .004298264 2 1 .000090784 .000000000 -.001432755 3 1 -.000045392 .000078621 -.001432755 4 1 -.000045392 -.000078621 -.001432755 ------------------------------------------------------------------- Cartesian Forces: Max .004298264 RMS .001433474 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000141( 2) 1 -.002696( 5) 3 H 2 .000141( 3) 1 -.002696( 6) 3 .000000( 8) 0 4 H 2 .000141( 4) 1 -.002696( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .002696293 RMS .001558824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.45232 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.452321000.00000 RFO step: Lambda=-1.22733082E-07. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88722 .00042 .00000 .00029 .00029 1.88751 A1 1.53589 -.00809 .00000 .00000 .00000 1.53589 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000422 .000450 YES RMS Force .000299 .000300 YES Maximum Displacement .000291 .001800 YES RMS Displacement .000168 .001200 YES Predicted change in Energy=-6.136654E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 0.9987 -DE/DX = 0.0004 ! ! A1 88.0 -DE/DX = -0.0081 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .998672( 2) 1 86.000( 5) 4 3 H 2 .998672( 3) 1 86.000( 6) 3 120.000( 8) 0 5 4 H 2 .998672( 4) 1 86.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .996240 .000000 1.930336 4 1 0 -.498120 .862769 1.930336 5 1 0 -.498120 -.862769 1.930336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.172255 .998672 .000000 4 H 2.172255 .998672 1.725538 .000000 5 H 2.172255 .998672 1.725538 1.725538 .000000 Interatomic angles: X1-N2-H3= 86. X1-N2-H4= 86. H3-N2-H4=119.5183 X1-N2-H5= 86. H3-N2-H5=119.5183 H4-N2-H5=119.5183 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .020899 2 1 0 .000000 .996240 -.048765 3 1 0 -.862769 -.498120 -.048765 4 1 0 .862769 -.498120 -.048765 --------------------------------------------------------------------- Rotational constants (GHZ): 334.1444204 334.1444204 168.4159600 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0475173033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5680627936 A.U. after 9 cycles Convg = .5900E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .008415942 2 1 .000366656 .000000000 -.002805314 3 1 -.000183328 .000317533 -.002805314 4 1 -.000183328 -.000317533 -.002805314 ------------------------------------------------------------------- Cartesian Forces: Max .008415942 RMS .002811298 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000561( 2) 1 -.005233( 5) 3 H 2 .000561( 3) 1 -.005233( 6) 3 .000000( 8) 0 4 H 2 .000561( 4) 1 -.005233( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .005233071 RMS .003038655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.45232 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.452321000.00000 RFO step: Lambda=-1.95346379E-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88722 .00168 .00000 .00116 .00116 1.88838 A1 1.50098 -.01570 .00000 .00000 .00000 1.50098 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .001684 .000450 NO RMS Force .001191 .000300 NO Maximum Displacement .001160 .001800 YES RMS Displacement .000670 .001200 YES Predicted change in Energy=-9.767319E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .999286( 2) 1 86.000( 5) 4 3 H 2 .999286( 3) 1 86.000( 6) 3 120.000( 8) 0 5 4 H 2 .999286( 4) 1 86.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .996852 .000000 1.930293 4 1 0 -.498426 .863299 1.930293 5 1 0 -.498426 -.863299 1.930293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.172498 .999286 .000000 4 H 2.172498 .999286 1.726598 .000000 5 H 2.172498 .999286 1.726598 1.726598 .000000 Interatomic angles: X1-N2-H3= 86. X1-N2-H4= 86. H3-N2-H4=119.5183 X1-N2-H5= 86. H3-N2-H5=119.5183 H4-N2-H5=119.5183 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .020912 2 1 0 .000000 .996852 -.048795 3 1 0 -.863299 -.498426 -.048795 4 1 0 .863299 -.498426 -.048795 --------------------------------------------------------------------- Rotational constants (GHZ): 333.7341091 333.7341091 168.2091543 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0401181796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5680637367 A.U. after 6 cycles Convg = .2928E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .008318829 2 1 -.000212912 .000000000 -.002772943 3 1 .000106456 -.000184387 -.002772943 4 1 .000106456 .000184387 -.002772943 ------------------------------------------------------------------- Cartesian Forces: Max .008318829 RMS .002774986 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 -.000019( 2) 1 -.005252( 5) 3 H 2 -.000019( 3) 1 -.005252( 6) 3 .000000( 8) 0 4 H 2 -.000019( 4) 1 -.005252( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .005251652 RMS .003032062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 Trust test= 9.66E-01 RLast= 1.16E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.45232 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.452321000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of -.03273. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88838 -.00006 -.00004 .00000 -.00004 1.88834 A1 1.50098 -.01575 .00000 .00000 .00000 1.50098 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000057 .000450 YES RMS Force .000040 .000300 YES Maximum Displacement .000038 .001800 YES RMS Displacement .000022 .001200 YES Predicted change in Energy=-1.113131E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 0.9993 -DE/DX = -0.0001 ! ! A1 86.0 -DE/DX = -0.0158 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 .999286( 2) 1 84.000( 5) 4 3 H 2 .999286( 3) 1 84.000( 6) 3 120.000( 8) 0 5 4 H 2 .999286( 4) 1 84.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .993812 .000000 1.895546 4 1 0 -.496906 .860666 1.895546 5 1 0 -.496906 -.860666 1.895546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.140270 .999286 .000000 4 H 2.140270 .999286 1.721333 .000000 5 H 2.140270 .999286 1.721333 1.721333 .000000 Interatomic angles: X1-N2-H3= 84. X1-N2-H4= 84. H3-N2-H4=118.9215 X1-N2-H5= 84. H3-N2-H5=118.9215 H4-N2-H5=118.9215 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .031336 2 1 0 .000000 .993812 -.073118 3 1 0 -.860666 -.496906 -.073118 4 1 0 .860666 -.496906 -.073118 --------------------------------------------------------------------- Rotational constants (GHZ): 332.4390171 332.4390171 169.2398022 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0429307159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5687338959 A.U. after 9 cycles Convg = .4879E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .012033523 2 1 .000257909 .000000000 -.004011174 3 1 -.000128954 .000223355 -.004011174 4 1 -.000128954 -.000223355 -.004011174 ------------------------------------------------------------------- Cartesian Forces: Max .012033523 RMS .004013247 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000676( 2) 1 -.007482( 5) 3 H 2 .000676( 3) 1 -.007482( 6) 3 .000000( 8) 0 4 H 2 .000676( 4) 1 -.007482( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .007482206 RMS .004337437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.45232 A1 .00000 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.452321000.00000 RFO step: Lambda=-2.83001493E-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88838 .00203 .00000 .00140 .00140 1.88977 A1 1.46608 -.02245 .00000 .00000 .00000 1.46608 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .002027 .000450 NO RMS Force .001434 .000300 NO Maximum Displacement .001396 .001800 YES RMS Displacement .000806 .001200 YES Predicted change in Energy=-1.415007E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.000025( 2) 1 84.000( 5) 4 3 H 2 1.000025( 3) 1 84.000( 6) 3 120.000( 8) 0 5 4 H 2 1.000025( 4) 1 84.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .994546 .000000 1.895469 4 1 0 -.497273 .861302 1.895469 5 1 0 -.497273 -.861302 1.895469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.140543 1.000025 .000000 4 H 2.140543 1.000025 1.722605 .000000 5 H 2.140543 1.000025 1.722605 1.722605 .000000 Interatomic angles: X1-N2-H3= 84. X1-N2-H4= 84. H3-N2-H4=118.9215 X1-N2-H5= 84. H3-N2-H5=118.9215 H4-N2-H5=118.9215 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .031359 2 1 0 .000000 .994546 -.073172 3 1 0 -.861302 -.497273 -.073172 4 1 0 .861302 -.497273 -.073172 --------------------------------------------------------------------- Rotational constants (GHZ): 331.9480699 331.9480699 168.9898682 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0340349076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5687352698 A.U. after 6 cycles Convg = .3905E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .011859182 2 1 -.000434710 .000000000 -.003953061 3 1 .000217355 -.000376470 -.003953061 4 1 .000217355 .000376470 -.003953061 ------------------------------------------------------------------- Cartesian Forces: Max .011859182 RMS .003959032 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 -.000019( 2) 1 -.007515( 5) 3 H 2 -.000019( 3) 1 -.007515( 6) 3 .000000( 8) 0 4 H 2 -.000019( 4) 1 -.007515( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .007515333 RMS .004338994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.71E-01 RLast= 1.40E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.49341 A1 .03560 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.493411000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of -.02758. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88977 -.00006 -.00004 .00000 -.00004 1.88973 A1 1.46608 -.02255 .00000 .00000 .00000 1.46608 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000057 .000450 YES RMS Force .000041 .000300 YES Maximum Displacement .000038 .001800 YES RMS Displacement .000022 .001200 YES Predicted change in Energy=-1.101672E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0 -DE/DX = -0.0001 ! ! A1 84.0 -DE/DX = -0.0225 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.000025( 2) 1 82.000( 5) 4 3 H 2 1.000025( 3) 1 82.000( 6) 3 120.000( 8) 0 5 4 H 2 1.000025( 4) 1 82.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .990293 .000000 1.860823 4 1 0 -.495146 .857618 1.860823 5 1 0 -.495146 -.857618 1.860823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.107924 1.000025 .000000 4 H 2.107924 1.000025 1.715237 .000000 5 H 2.107924 1.000025 1.715237 1.715237 .000000 Interatomic angles: X1-N2-H3= 82. X1-N2-H4= 82. H3-N2-H4=118.0957 X1-N2-H5= 82. H3-N2-H5=118.0957 H4-N2-H5=118.0957 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .041753 2 1 0 .000000 .990293 -.097424 3 1 0 -.857618 -.495146 -.097424 4 1 0 .857618 -.495146 -.097424 --------------------------------------------------------------------- Rotational constants (GHZ): 330.1630893 330.1630893 170.4448229 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0379937089 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5696199567 A.U. after 10 cycles Convg = .1280E-08 -V/T = 2.0031 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .014998223 2 1 .000244973 .000000000 -.004999408 3 1 -.000122487 .000212153 -.004999408 4 1 -.000122487 -.000212153 -.004999408 ------------------------------------------------------------------- Cartesian Forces: Max .014998223 RMS .005000908 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000938( 2) 1 -.009291( 5) 3 H 2 .000938( 3) 1 -.009291( 6) 3 .000000( 8) 0 4 H 2 .000938( 4) 1 -.009291( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .009291370 RMS .005391664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.49341 A1 .03560 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.493411000.00000 RFO step: Lambda=-5.30655754E-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88977 .00282 .00000 .00189 .00189 1.89166 A1 1.43117 -.02787 .00000 .00000 .00000 1.43117 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .002815 .000450 NO RMS Force .001991 .000300 NO Maximum Displacement .001885 .001800 NO RMS Displacement .001088 .001200 YES Predicted change in Energy=-2.653279E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.001022( 2) 1 82.000( 5) 4 3 H 2 1.001022( 3) 1 82.000( 6) 3 120.000( 8) 0 5 4 H 2 1.001022( 4) 1 82.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .991280 .000000 1.860685 4 1 0 -.495640 .858474 1.860685 5 1 0 -.495640 -.858474 1.860685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.108266 1.001022 .000000 4 H 2.108266 1.001022 1.716948 .000000 5 H 2.108266 1.001022 1.716948 1.716948 .000000 Interatomic angles: X1-N2-H3= 82. X1-N2-H4= 82. H3-N2-H4=118.0957 X1-N2-H5= 82. H3-N2-H5=118.0957 H4-N2-H5=118.0957 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .041795 2 1 0 .000000 .991280 -.097521 3 1 0 -.858474 -.495640 -.097521 4 1 0 .858474 -.495640 -.097521 --------------------------------------------------------------------- Rotational constants (GHZ): 329.5054096 329.5054096 170.1052995 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0259979843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5696226252 A.U. after 6 cycles Convg = .6086E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .014686511 2 1 -.000681561 .000000000 -.004895504 3 1 .000340781 -.000590249 -.004895504 4 1 .000340781 .000590249 -.004895504 ------------------------------------------------------------------- Cartesian Forces: Max .014686511 RMS .004907350 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000006( 2) 1 -.009350( 5) 3 H 2 .000006( 3) 1 -.009350( 6) 3 .000000( 8) 0 4 H 2 .000006( 4) 1 -.009350( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .009349927 RMS .005398184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 1.89E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.48324 A1 .06439 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.483241000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .00688. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89166 .00002 .00001 .00000 .00001 1.89167 A1 1.43117 -.02805 .00000 .00000 .00000 1.43117 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000019 .000450 YES RMS Force .000014 .000300 YES Maximum Displacement .000013 .001800 YES RMS Displacement .000007 .001200 YES Predicted change in Energy=-1.240415E-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.001 -DE/DX = 0.0 ! ! A1 82.0 -DE/DX = -0.028 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.001022( 2) 1 80.000( 5) 4 3 H 2 1.001022( 3) 1 80.000( 6) 3 120.000( 8) 0 5 4 H 2 1.001022( 4) 1 80.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .985814 .000000 1.826174 4 1 0 -.492907 .853740 1.826174 5 1 0 -.492907 -.853740 1.826174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.075269 1.001022 .000000 4 H 2.075269 1.001022 1.707481 .000000 5 H 2.075269 1.001022 1.707481 1.707481 .000000 Interatomic angles: X1-N2-H3= 80. X1-N2-H4= 80. H3-N2-H4=117.0501 X1-N2-H5= 80. H3-N2-H5=117.0501 H4-N2-H5=117.0501 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .052148 2 1 0 .000000 .985814 -.121678 3 1 0 -.853740 -.492907 -.121678 4 1 0 .853740 -.492907 -.121678 --------------------------------------------------------------------- Rotational constants (GHZ): 327.2575962 327.2575962 171.9968435 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0311246096 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5706695688 A.U. after 10 cycles Convg = .8669E-09 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .017082117 2 1 .000227152 .000000000 -.005694039 3 1 -.000113576 .000196719 -.005694039 4 1 -.000113576 -.000196719 -.005694039 ------------------------------------------------------------------- Cartesian Forces: Max .017082117 RMS .005695172 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .001212( 2) 1 -.010533( 5) 3 H 2 .001212( 3) 1 -.010533( 6) 3 .000000( 8) 0 4 H 2 .001212( 4) 1 -.010533( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010532920 RMS .006121341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.48324 A1 .06439 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.483241000.00000 RFO step: Lambda=-8.92001449E-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89166 .00364 .00000 .00245 .00245 1.89411 A1 1.39626 -.03160 .00000 .00000 .00000 1.39626 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .003637 .000450 NO RMS Force .002572 .000300 NO Maximum Displacement .002452 .001800 NO RMS Displacement .001416 .001200 NO Predicted change in Energy=-4.460007E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.002320( 2) 1 80.000( 5) 4 3 H 2 1.002320( 3) 1 80.000( 6) 3 120.000( 8) 0 5 4 H 2 1.002320( 4) 1 80.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .987092 .000000 1.825949 4 1 0 -.493546 .854847 1.825949 5 1 0 -.493546 -.854847 1.825949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.075678 1.002320 .000000 4 H 2.075678 1.002320 1.709694 .000000 5 H 2.075678 1.002320 1.709694 1.709694 .000000 Interatomic angles: X1-N2-H3= 80. X1-N2-H4= 80. H3-N2-H4=117.0501 X1-N2-H5= 80. H3-N2-H5=117.0501 H4-N2-H5=117.0501 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .052215 2 1 0 .000000 .987092 -.121836 3 1 0 -.854847 -.493546 -.121836 4 1 0 .854847 -.493546 -.121836 --------------------------------------------------------------------- Rotational constants (GHZ): 326.4107443 326.4107443 171.5517634 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0155479192 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5706740618 A.U. after 6 cycles Convg = .9250E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .016579961 2 1 -.000963680 .000000000 -.005526654 3 1 .000481840 -.000834572 -.005526654 4 1 .000481840 .000834572 -.005526654 ------------------------------------------------------------------- Cartesian Forces: Max .016579961 RMS .005547619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000011( 2) 1 -.010626( 5) 3 H 2 .000011( 3) 1 -.010626( 6) 3 .000000( 8) 0 4 H 2 .000011( 4) 1 -.010626( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010626020 RMS .006134938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 2.45E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.47022 A1 .08914 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.470221000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .00890. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89411 .00003 .00002 .00000 .00002 1.89413 A1 1.39626 -.03188 .00000 .00000 .00000 1.39626 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000032 .000450 YES RMS Force .000023 .000300 YES Maximum Displacement .000022 .001800 YES RMS Displacement .000013 .001200 YES Predicted change in Energy=-3.473915E-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0023 -DE/DX = 0.0 ! ! A1 80.0 -DE/DX = -0.0319 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.002320( 2) 1 78.000( 5) 4 3 H 2 1.002320( 3) 1 78.000( 6) 3 120.000( 8) 0 5 4 H 2 1.002320( 4) 1 78.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .980417 .000000 1.791606 4 1 0 -.490208 .849066 1.791606 5 1 0 -.490208 -.849066 1.791606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.042320 1.002320 .000000 4 H 2.042320 1.002320 1.698132 .000000 5 H 2.042320 1.002320 1.698132 1.698132 .000000 Interatomic angles: X1-N2-H3= 78. X1-N2-H4= 78. H3-N2-H4=115.7954 X1-N2-H5= 78. H3-N2-H5=115.7954 H4-N2-H5=115.7954 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .062518 2 1 0 .000000 .980417 -.145876 3 1 0 -.849066 -.490208 -.145876 4 1 0 .849066 -.490208 -.145876 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7335587 323.7335587 173.8958895 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0218703447 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5718180025 A.U. after 9 cycles Convg = .9643E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .018083056 2 1 .000200065 .000000000 -.006027685 3 1 -.000100033 .000173262 -.006027685 4 1 -.000100033 -.000173262 -.006027685 ------------------------------------------------------------------- Cartesian Forces: Max .018083056 RMS .006028515 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .001449( 2) 1 -.011089( 5) 3 H 2 .001449( 3) 1 -.011089( 6) 3 .000000( 8) 0 4 H 2 .001449( 4) 1 -.011089( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .011088821 RMS .006456555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.47022 A1 .08914 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.470221000.00000 RFO step: Lambda=-1.28513696E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89411 .00435 .00000 .00296 .00296 1.89707 A1 1.36136 -.03327 .00000 .00000 .00000 1.36136 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .004347 .000450 NO RMS Force .003074 .000300 NO Maximum Displacement .002957 .001800 NO RMS Displacement .001707 .001200 NO Predicted change in Energy=-6.425685E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.003884( 2) 1 78.000( 5) 4 3 H 2 1.003884( 3) 1 78.000( 6) 3 120.000( 8) 0 5 4 H 2 1.003884( 4) 1 78.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .981947 .000000 1.791281 4 1 0 -.490974 .850391 1.791281 5 1 0 -.490974 -.850391 1.791281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.042769 1.003884 .000000 4 H 2.042769 1.003884 1.700782 .000000 5 H 2.042769 1.003884 1.700782 1.700782 .000000 Interatomic angles: X1-N2-H3= 78. X1-N2-H4= 78. H3-N2-H4=115.7954 X1-N2-H5= 78. H3-N2-H5=115.7954 H4-N2-H5=115.7954 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .062616 2 1 0 .000000 .981947 -.146104 3 1 0 -.850391 -.490974 -.146104 4 1 0 .850391 -.490974 -.146104 --------------------------------------------------------------------- Rotational constants (GHZ): 322.7252891 322.7252891 173.3542900 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0031346613 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5718244860 A.U. after 7 cycles Convg = .1213E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .017365008 2 1 -.001214532 .000000000 -.005788336 3 1 .000607266 -.001051816 -.005788336 4 1 .000607266 .001051816 -.005788336 ------------------------------------------------------------------- Cartesian Forces: Max .017365008 RMS .005820103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000015( 2) 1 -.011220( 5) 3 H 2 .000015( 3) 1 -.011220( 6) 3 .000000( 8) 0 4 H 2 .000015( 4) 1 -.011220( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .011219939 RMS .006477841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 2.96E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.45453 A1 .11110 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.454531000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01085. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89707 .00005 .00003 .00000 .00003 1.89710 A1 1.36136 -.03366 .00000 .00000 .00000 1.36136 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000046 .000450 YES RMS Force .000033 .000300 YES Maximum Displacement .000032 .001800 YES RMS Displacement .000019 .001200 YES Predicted change in Energy=-7.404851E-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0039 -DE/DX = 0.0 ! ! A1 78.0 -DE/DX = -0.0337 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.003884( 2) 1 76.000( 5) 4 3 H 2 1.003884( 3) 1 76.000( 6) 3 120.000( 8) 0 5 4 H 2 1.003884( 4) 1 76.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .974065 .000000 1.757138 4 1 0 -.487032 .843565 1.757138 5 1 0 -.487032 -.843565 1.757138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.009064 1.003884 .000000 4 H 2.009064 1.003884 1.687130 .000000 5 H 2.009064 1.003884 1.687130 1.687130 .000000 Interatomic angles: X1-N2-H3= 76. X1-N2-H4= 76. H3-N2-H4=114.3438 X1-N2-H5= 76. H3-N2-H5=114.3438 H4-N2-H5=114.3438 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .072858 2 1 0 .000000 .974065 -.170003 3 1 0 -.843565 -.487032 -.170003 4 1 0 .843565 -.487032 -.170003 --------------------------------------------------------------------- Rotational constants (GHZ): 319.6572202 319.6572202 176.1712941 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0106880683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5729879105 A.U. after 9 cycles Convg = .9257E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .017856790 2 1 .000233264 .000000000 -.005952263 3 1 -.000116632 .000202012 -.005952263 4 1 -.000116632 -.000202012 -.005952263 ------------------------------------------------------------------- Cartesian Forces: Max .017856790 RMS .005953406 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .001666( 2) 1 -.010849( 5) 3 H 2 .001666( 3) 1 -.010849( 6) 3 .000000( 8) 0 4 H 2 .001666( 4) 1 -.010849( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010849369 RMS .006337335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.45453 A1 .11110 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.454531000.00000 RFO step: Lambda=-1.71804553E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89707 .00500 .00000 .00344 .00344 1.90050 A1 1.32645 -.03255 .00000 .00000 .00000 1.32645 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .004999 .000450 NO RMS Force .003535 .000300 NO Maximum Displacement .003437 .001800 NO RMS Displacement .001984 .001200 NO Predicted change in Energy=-8.590228E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.005703( 2) 1 76.000( 5) 4 3 H 2 1.005703( 3) 1 76.000( 6) 3 120.000( 8) 0 5 4 H 2 1.005703( 4) 1 76.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .975829 .000000 1.756698 4 1 0 -.487915 .845093 1.756698 5 1 0 -.487915 -.845093 1.756698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 2.009535 1.005703 .000000 4 H 2.009535 1.005703 1.690186 .000000 5 H 2.009535 1.005703 1.690186 1.690186 .000000 Interatomic angles: X1-N2-H3= 76. X1-N2-H4= 76. H3-N2-H4=114.3438 X1-N2-H5= 76. H3-N2-H5=114.3438 H4-N2-H5=114.3438 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .072990 2 1 0 .000000 .975829 -.170311 3 1 0 -.845093 -.487915 -.170311 4 1 0 .845093 -.487915 -.170311 --------------------------------------------------------------------- Rotational constants (GHZ): 318.5021628 318.5021628 175.5347123 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9889685694 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5729965899 A.U. after 7 cycles Convg = .1565E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .016896143 2 1 -.001383050 .000000000 -.005632048 3 1 .000691525 -.001197756 -.005632048 4 1 .000691525 .001197756 -.005632048 ------------------------------------------------------------------- Cartesian Forces: Max .016896143 RMS .005674343 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000021( 2) 1 -.011022( 5) 3 H 2 .000021( 3) 1 -.011022( 6) 3 .000000( 8) 0 4 H 2 .000021( 4) 1 -.011022( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .011021669 RMS .006363375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 3.44E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.43661 A1 .13075 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.436611000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01256. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90050 .00006 .00004 .00000 .00004 1.90055 A1 1.32645 -.03307 .00000 .00000 .00000 1.32645 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000062 .000450 YES RMS Force .000044 .000300 YES Maximum Displacement .000043 .001800 YES RMS Displacement .000025 .001200 YES Predicted change in Energy=-1.322534E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0057 -DE/DX = 0.0001 ! ! A1 76.0 -DE/DX = -0.0331 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.005703( 2) 1 74.000( 5) 4 3 H 2 1.005703( 3) 1 74.000( 6) 3 120.000( 8) 0 5 4 H 2 1.005703( 4) 1 74.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .966744 .000000 1.722791 4 1 0 -.483372 .837225 1.722791 5 1 0 -.483372 -.837225 1.722791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.975500 1.005703 .000000 4 H 1.975500 1.005703 1.674449 .000000 5 H 1.975500 1.005703 1.674449 1.674449 .000000 Interatomic angles: X1-N2-H3= 74. X1-N2-H4= 74. H3-N2-H4=112.7081 X1-N2-H5= 74. H3-N2-H5=112.7081 H4-N2-H5=112.7081 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .083163 2 1 0 .000000 .966744 -.194047 3 1 0 -.837225 -.483372 -.194047 4 1 0 .837225 -.483372 -.194047 --------------------------------------------------------------------- Rotational constants (GHZ): 315.0856055 315.0856055 178.8496007 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9977958670 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5740914076 A.U. after 9 cycles Convg = .9994E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .016294397 2 1 .000380365 .000000000 -.005431466 3 1 -.000190182 .000329406 -.005431466 4 1 -.000190182 -.000329406 -.005431466 ------------------------------------------------------------------- Cartesian Forces: Max .016294397 RMS .005434794 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .001863( 2) 1 -.009723( 5) 3 H 2 .001863( 3) 1 -.009723( 6) 3 .000000( 8) 0 4 H 2 .001863( 4) 1 -.009723( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .009723388 RMS .005715887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.43661 A1 .13075 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.436611000.00000 RFO step: Lambda=-2.17375053E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90050 .00559 .00000 .00389 .00389 1.90439 A1 1.29154 -.02917 .00000 .00000 .00000 1.29154 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .005588 .000450 NO RMS Force .003951 .000300 NO Maximum Displacement .003890 .001800 NO RMS Displacement .002246 .001200 NO Predicted change in Energy=-1.086875E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.007761( 2) 1 74.000( 5) 4 3 H 2 1.007761( 3) 1 74.000( 6) 3 120.000( 8) 0 5 4 H 2 1.007761( 4) 1 74.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .968722 .000000 1.722223 4 1 0 -.484361 .838938 1.722223 5 1 0 -.484361 -.838938 1.722223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.975975 1.007761 .000000 4 H 1.975975 1.007761 1.677877 .000000 5 H 1.975975 1.007761 1.677877 1.677877 .000000 Interatomic angles: X1-N2-H3= 74. X1-N2-H4= 74. H3-N2-H4=112.7081 X1-N2-H5= 74. H3-N2-H5=112.7081 H4-N2-H5=112.7081 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .083333 2 1 0 .000000 .968722 -.194444 3 1 0 -.838938 -.484361 -.194444 4 1 0 .838938 -.484361 -.194444 --------------------------------------------------------------------- Rotational constants (GHZ): 313.7997663 313.7997663 178.1197298 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9732898165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5741024023 A.U. after 7 cycles Convg = .1854E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .015071024 2 1 -.001413774 .000000000 -.005023675 3 1 .000706887 -.001224364 -.005023675 4 1 .000706887 .001224364 -.005023675 ------------------------------------------------------------------- Cartesian Forces: Max .015071024 RMS .005073164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000026( 2) 1 -.009939( 5) 3 H 2 .000026( 3) 1 -.009939( 6) 3 .000000( 8) 0 4 H 2 .000026( 4) 1 -.009939( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .009938561 RMS .005738050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 3.89E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.41681 A1 .14835 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.416811000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01409. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90439 .00008 .00005 .00000 .00005 1.90445 A1 1.29154 -.02982 .00000 .00000 .00000 1.29154 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000077 .000450 YES RMS Force .000055 .000300 YES Maximum Displacement .000055 .001800 YES RMS Displacement .000032 .001200 YES Predicted change in Energy=-2.098702E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0078 -DE/DX = 0.0001 ! ! A1 74.0 -DE/DX = -0.0298 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.007761( 2) 1 72.000( 5) 4 3 H 2 1.007761( 3) 1 72.000( 6) 3 120.000( 8) 0 5 4 H 2 1.007761( 4) 1 72.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .958438 .000000 1.688585 4 1 0 -.479219 .830032 1.688585 5 1 0 -.479219 -.830032 1.688585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.941629 1.007761 .000000 4 H 1.941629 1.007761 1.660064 .000000 5 H 1.941629 1.007761 1.660064 1.660064 .000000 Interatomic angles: X1-N2-H3= 72. X1-N2-H4= 72. H3-N2-H4=110.9015 X1-N2-H5= 72. H3-N2-H5=110.9015 H4-N2-H5=110.9015 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .093425 2 1 0 .000000 .958438 -.217991 3 1 0 -.830032 -.479219 -.217991 4 1 0 .830032 -.479219 -.217991 --------------------------------------------------------------------- Rotational constants (GHZ): 310.0797793 310.0797793 181.9628165 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9834424031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5750320076 A.U. after 9 cycles Convg = .1892E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .013338506 2 1 .000699316 .000000000 -.004446169 3 1 -.000349658 .000605625 -.004446169 4 1 -.000349658 -.000605625 -.004446169 ------------------------------------------------------------------- Cartesian Forces: Max .013338506 RMS .004459896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002039( 2) 1 -.007641( 5) 3 H 2 .002039( 3) 1 -.007641( 6) 3 .000000( 8) 0 4 H 2 .002039( 4) 1 -.007641( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .007641296 RMS .004566072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.41681 A1 .14835 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.416811000.00000 RFO step: Lambda=-2.64106324E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90439 .00612 .00000 .00432 .00432 1.90871 A1 1.25664 -.02292 .00000 .00000 .00000 1.25664 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .006117 .000450 NO RMS Force .004325 .000300 NO Maximum Displacement .004317 .001800 NO RMS Displacement .002493 .001200 NO Predicted change in Energy=-1.320532E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.010046( 2) 1 72.000( 5) 4 3 H 2 1.010046( 3) 1 72.000( 6) 3 120.000( 8) 0 5 4 H 2 1.010046( 4) 1 72.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .960611 .000000 1.687879 4 1 0 -.480305 .831914 1.687879 5 1 0 -.480305 -.831914 1.687879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.942088 1.010046 .000000 4 H 1.942088 1.010046 1.663827 .000000 5 H 1.942088 1.010046 1.663827 1.663827 .000000 Interatomic angles: X1-N2-H3= 72. X1-N2-H4= 72. H3-N2-H4=110.9015 X1-N2-H5= 72. H3-N2-H5=110.9015 H4-N2-H5=110.9015 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .093636 2 1 0 .000000 .960611 -.218485 3 1 0 -.831914 -.480305 -.218485 4 1 0 .831914 -.480305 -.218485 --------------------------------------------------------------------- Rotational constants (GHZ): 308.6785874 308.6785874 181.1405610 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9563362907 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (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=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5750453787 A.U. after 7 cycles Convg = .2042E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .011837572 2 1 -.001249900 .000000000 -.003945857 3 1 .000624950 -.001082445 -.003945857 4 1 .000624950 .001082445 -.003945857 ------------------------------------------------------------------- Cartesian Forces: Max .011837572 RMS .003995041 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000031( 2) 1 -.007900( 5) 3 H 2 .000031( 3) 1 -.007900( 6) 3 .000000( 8) 0 4 H 2 .000031( 4) 1 -.007900( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .007900103 RMS .004561161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 4.32E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.39556 A1 .16409 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.395561000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01536. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90871 .00009 .00007 .00000 .00007 1.90878 A1 1.25664 -.02370 .00000 .00000 .00000 1.25664 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000092 .000450 YES RMS Force .000065 .000300 YES Maximum Displacement .000066 .001800 YES RMS Displacement .000038 .001200 YES Predicted change in Energy=-3.021456E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.01 -DE/DX = 0.0001 ! ! A1 72.0 -DE/DX = -0.0237 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.010046( 2) 1 70.000( 5) 4 3 H 2 1.010046( 3) 1 70.000( 6) 3 120.000( 8) 0 5 4 H 2 1.010046( 4) 1 70.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .949133 .000000 1.654544 4 1 0 -.474566 .821973 1.654544 5 1 0 -.474566 -.821973 1.654544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.907451 1.010046 .000000 4 H 1.907451 1.010046 1.643946 .000000 5 H 1.907451 1.010046 1.643946 1.643946 .000000 Interatomic angles: X1-N2-H3= 70. X1-N2-H4= 70. H3-N2-H4=108.9373 X1-N2-H5= 70. H3-N2-H5=108.9373 H4-N2-H5=108.9373 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .103637 2 1 0 .000000 .949133 -.241819 3 1 0 -.821973 -.474566 -.241819 4 1 0 .821973 -.474566 -.241819 --------------------------------------------------------------------- Rotational constants (GHZ): 304.7016935 304.7016935 185.5481919 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9678749574 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5757070369 A.U. after 8 cycles Convg = .9991E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .008983240 2 1 .001247387 .000000000 -.002994413 3 1 -.000623693 .001080269 -.002994413 4 1 -.000623693 -.001080269 -.002994413 ------------------------------------------------------------------- Cartesian Forces: Max .008983240 RMS .003058677 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002196( 2) 1 -.004556( 5) 3 H 2 .002196( 3) 1 -.004556( 6) 3 .000000( 8) 0 4 H 2 .002196( 4) 1 -.004556( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .004556468 RMS .002920341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.39556 A1 .16409 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.395561000.00000 RFO step: Lambda=-3.11085657E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90871 .00659 .00000 .00472 .00472 1.91343 A1 1.22173 -.01367 .00000 .00000 .00000 1.22173 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .006589 .000450 NO RMS Force .004659 .000300 NO Maximum Displacement .004721 .001800 NO RMS Displacement .002726 .001200 NO Predicted change in Energy=-1.555428E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.012545( 2) 1 70.000( 5) 4 3 H 2 1.012545( 3) 1 70.000( 6) 3 120.000( 8) 0 5 4 H 2 1.012545( 4) 1 70.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .951481 .000000 1.653689 4 1 0 -.475740 .824006 1.653689 5 1 0 -.475740 -.824006 1.653689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.907879 1.012545 .000000 4 H 1.907879 1.012545 1.648013 .000000 5 H 1.907879 1.012545 1.648013 1.648013 .000000 Interatomic angles: X1-N2-H3= 70. X1-N2-H4= 70. H3-N2-H4=108.9373 X1-N2-H5= 70. H3-N2-H5=108.9373 H4-N2-H5=108.9373 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .103893 2 1 0 .000000 .951481 -.242417 3 1 0 -.824006 -.475740 -.242417 4 1 0 .824006 -.475740 -.242417 --------------------------------------------------------------------- Rotational constants (GHZ): 303.1998968 303.1998968 184.6336722 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9383452277 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (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=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5757227966 A.U. after 7 cycles Convg = .2117E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .007194462 2 1 -.000835698 .000000000 -.002398154 3 1 .000417849 -.000723736 -.002398154 4 1 .000417849 .000723736 -.002398154 ------------------------------------------------------------------- Cartesian Forces: Max .007194462 RMS .002434284 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000035( 2) 1 -.004859( 5) 3 H 2 .000035( 3) 1 -.004859( 6) 3 .000000( 8) 0 4 H 2 .000035( 4) 1 -.004859( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .004858879 RMS .002805348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 4.72E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.37341 A1 .17813 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.373411000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01629. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91343 .00010 .00008 .00000 .00008 1.91351 A1 1.22173 -.01458 .00000 .00000 .00000 1.22173 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000105 .000450 YES RMS Force .000074 .000300 YES Maximum Displacement .000077 .001800 YES RMS Displacement .000044 .001200 YES Predicted change in Energy=-3.994658E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0125 -DE/DX = 0.0001 ! ! A1 70.0 -DE/DX = -0.0146 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.012545( 2) 1 68.000( 5) 4 3 H 2 1.012545( 3) 1 68.000( 6) 3 120.000( 8) 0 5 4 H 2 1.012545( 4) 1 68.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .938815 .000000 1.620694 4 1 0 -.469407 .813038 1.620694 5 1 0 -.469407 -.813038 1.620694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.872972 1.012545 .000000 4 H 1.872972 1.012545 1.626075 .000000 5 H 1.872972 1.012545 1.626075 1.626075 .000000 Interatomic angles: X1-N2-H3= 68. X1-N2-H4= 68. H3-N2-H4=106.8283 X1-N2-H5= 68. H3-N2-H5=106.8283 H4-N2-H5=106.8283 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .113792 2 1 0 .000000 .938815 -.265514 3 1 0 -.813038 -.469407 -.265514 4 1 0 .813038 -.469407 -.265514 --------------------------------------------------------------------- Rotational constants (GHZ): 299.0129598 299.0129598 189.6491146 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9513412494 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5760100548 A.U. after 9 cycles Convg = .2425E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .003273296 2 1 .002079290 .000000000 -.001091099 3 1 -.001039645 .001800718 -.001091099 4 1 -.001039645 -.001800718 -.001091099 ------------------------------------------------------------------- Cartesian Forces: Max .003273296 RMS .001507103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002337( 2) 1 -.000445( 5) 3 H 2 .002337( 3) 1 -.000445( 6) 3 .000000( 8) 0 4 H 2 .002337( 4) 1 -.000445( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .002336617 RMS .001373328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.37341 A1 .17813 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.373411000.00000 RFO step: Lambda=-3.57781723E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91343 .00701 .00000 .00510 .00510 1.91854 A1 1.18682 -.00134 .00000 .00000 .00000 1.18682 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .007010 .000450 NO RMS Force .004957 .000300 NO Maximum Displacement .005104 .001800 NO RMS Displacement .002947 .001200 NO Predicted change in Energy=-1.788909E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.015245( 2) 1 68.000( 5) 4 3 H 2 1.015245( 3) 1 68.000( 6) 3 120.000( 8) 0 5 4 H 2 1.015245( 4) 1 68.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .941319 .000000 1.619682 4 1 0 -.470660 .815206 1.619682 5 1 0 -.470660 -.815206 1.619682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.873353 1.015245 .000000 4 H 1.873353 1.015245 1.630413 .000000 5 H 1.873353 1.015245 1.630413 1.630413 .000000 Interatomic angles: X1-N2-H3= 68. X1-N2-H4= 68. H3-N2-H4=106.8283 X1-N2-H5= 68. H3-N2-H5=106.8283 H4-N2-H5=106.8283 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .114095 2 1 0 .000000 .941319 -.266222 3 1 0 -.815206 -.470660 -.266222 4 1 0 .815206 -.470660 -.266222 --------------------------------------------------------------------- Rotational constants (GHZ): 297.4241565 297.4241565 188.6414153 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9195472736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (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=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5760281866 A.U. after 7 cycles Convg = .2085E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 .001190319 2 1 -.000118785 .000000000 -.000396773 3 1 .000059393 -.000102871 -.000396773 4 1 .000059393 .000102871 -.000396773 ------------------------------------------------------------------- Cartesian Forces: Max .001190319 RMS .000401194 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000038( 2) 1 -.000791( 5) 3 H 2 .000038( 3) 1 -.000791( 6) 3 .000000( 8) 0 4 H 2 .000038( 4) 1 -.000791( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .000791165 RMS .000457320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 5.10E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.35081 A1 .19071 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.350811000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01690. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91854 .00012 .00009 .00000 .00009 1.91862 A1 1.18682 -.00237 .00000 .00000 .00000 1.18682 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000115 .000450 YES RMS Force .000082 .000300 YES Maximum Displacement .000086 .001800 YES RMS Displacement .000050 .001200 YES Predicted change in Energy=-4.936916E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0152 -DE/DX = 0.0001 ! ! A1 68.0 -DE/DX = -0.0024 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.015245( 2) 1 66.000( 5) 4 3 H 2 1.015245( 3) 1 66.000( 6) 3 120.000( 8) 0 5 4 H 2 1.015245( 4) 1 66.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .927473 .000000 1.587063 4 1 0 -.463736 .803215 1.587063 5 1 0 -.463736 -.803215 1.587063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.838198 1.015245 .000000 4 H 1.838198 1.015245 1.606430 .000000 5 H 1.838198 1.015245 1.606430 1.606430 .000000 Interatomic angles: X1-N2-H3= 66. X1-N2-H4= 66. H3-N2-H4=104.5869 X1-N2-H5= 66. H3-N2-H5=104.5869 H4-N2-H5=104.5869 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .123881 2 1 0 .000000 .927473 -.289056 3 1 0 -.803215 -.463736 -.289056 4 1 0 .803215 -.463736 -.289056 --------------------------------------------------------------------- Rotational constants (GHZ): 293.0733783 293.0733783 194.3159464 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9340837131 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5758334173 A.U. after 9 cycles Convg = .2890E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.003692265 2 1 .003246715 .000000000 .001230755 3 1 -.001623358 .002811738 .001230755 4 1 -.001623358 -.002811738 .001230755 ------------------------------------------------------------------- Cartesian Forces: Max .003692265 RMS .002037167 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002465( 2) 1 .004691( 5) 3 H 2 .002465( 3) 1 .004691( 6) 3 .000000( 8) 0 4 H 2 .002465( 4) 1 .004691( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .004690645 RMS .003059438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.35081 A1 .19071 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.350811000.00000 RFO step: Lambda=-4.04978249E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91854 .00740 .00000 .00548 .00548 1.92401 A1 1.15192 .01407 .00000 .00000 .00000 1.15192 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .007396 .000450 NO RMS Force .005230 .000300 NO Maximum Displacement .005475 .001800 NO RMS Displacement .003161 .001200 NO Predicted change in Energy=-2.024891E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.018143( 2) 1 66.000( 5) 4 3 H 2 1.018143( 3) 1 66.000( 6) 3 120.000( 8) 0 5 4 H 2 1.018143( 4) 1 66.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .930120 .000000 1.585884 4 1 0 -.465060 .805507 1.585884 5 1 0 -.465060 -.805507 1.585884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.838519 1.018143 .000000 4 H 1.838519 1.018143 1.611015 .000000 5 H 1.838519 1.018143 1.611015 1.611015 .000000 Interatomic angles: X1-N2-H3= 66. X1-N2-H4= 66. H3-N2-H4=104.5869 X1-N2-H5= 66. H3-N2-H5=104.5869 H4-N2-H5=104.5869 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .124235 2 1 0 .000000 .930120 -.289881 3 1 0 -.805507 -.465060 -.289881 4 1 0 .805507 -.465060 -.289881 --------------------------------------------------------------------- Rotational constants (GHZ): 291.4077219 291.4077219 193.2115690 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9001222395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5758539440 A.U. after 7 cycles Convg = .1976E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.006075115 2 1 .000947050 .000000000 .002025038 3 1 -.000473525 .000820169 .002025038 4 1 -.000473525 -.000820169 .002025038 ------------------------------------------------------------------- Cartesian Forces: Max .006075115 RMS .002079665 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000042( 2) 1 .004300( 5) 3 H 2 .000042( 3) 1 .004300( 6) 3 .000000( 8) 0 4 H 2 .000042( 4) 1 .004300( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .004300481 RMS .002483000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 5.48E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.32811 A1 .20224 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.328111000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01729. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92401 .00012 .00009 .00000 .00009 1.92411 A1 1.15192 .01290 .00000 .00000 .00000 1.15192 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000125 .000450 YES RMS Force .000088 .000300 YES Maximum Displacement .000095 .001800 YES RMS Displacement .000055 .001200 YES Predicted change in Energy=-5.839419E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0181 -DE/DX = 0.0001 ! ! A1 66.0 -DE/DX = 0.0129 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.018143( 2) 1 64.000( 5) 4 3 H 2 1.018143( 3) 1 64.000( 6) 3 120.000( 8) 0 5 4 H 2 1.018143( 4) 1 64.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .915101 .000000 1.553676 4 1 0 -.457550 .792500 1.553676 5 1 0 -.457550 -.792500 1.553676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.803141 1.018143 .000000 4 H 1.803141 1.018143 1.585001 .000000 5 H 1.803141 1.018143 1.585001 1.585001 .000000 Interatomic angles: X1-N2-H3= 64. X1-N2-H4= 64. H3-N2-H4=102.2247 X1-N2-H5= 64. H3-N2-H5=102.2247 H4-N2-H5=102.2247 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .133897 2 1 0 .000000 .915101 -.312427 3 1 0 -.792500 -.457550 -.312427 4 1 0 .792500 -.457550 -.312427 --------------------------------------------------------------------- Rotational constants (GHZ): 286.9378161 286.9378161 199.6057641 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9162954526 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5750711711 A.U. after 9 cycles Convg = .2707E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.011761638 2 1 .004793027 .000000000 .003920546 3 1 -.002396514 .004150883 .003920546 4 1 -.002396514 -.004150883 .003920546 ------------------------------------------------------------------- Cartesian Forces: Max .011761638 RMS .004594993 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002589( 2) 1 .010822( 5) 3 H 2 .002589( 3) 1 .010822( 6) 3 .000000( 8) 0 4 H 2 .002589( 4) 1 .010822( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010822347 RMS .006424630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.32811 A1 .20224 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.328111000.00000 RFO step: Lambda=-4.54329225E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92401 .00777 .00000 .00585 .00585 1.92986 A1 1.11701 .03247 .00000 .00000 .00000 1.11701 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .007768 .000450 NO RMS Force .005493 .000300 NO Maximum Displacement .005849 .001800 NO RMS Displacement .003377 .001200 NO Predicted change in Energy=-2.271646E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.021238( 2) 1 64.000( 5) 4 3 H 2 1.021238( 3) 1 64.000( 6) 3 120.000( 8) 0 5 4 H 2 1.021238( 4) 1 64.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .917882 .000000 1.552319 4 1 0 -.458941 .794909 1.552319 5 1 0 -.458941 -.794909 1.552319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.803386 1.021238 .000000 4 H 1.803386 1.021238 1.589819 .000000 5 H 1.803386 1.021238 1.589819 1.589819 .000000 Interatomic angles: X1-N2-H3= 64. X1-N2-H4= 64. H3-N2-H4=102.2247 X1-N2-H5= 64. H3-N2-H5=102.2247 H4-N2-H5=102.2247 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .134304 2 1 0 .000000 .917882 -.313377 3 1 0 -.794909 -.458941 -.313377 4 1 0 .794909 -.458941 -.313377 --------------------------------------------------------------------- Rotational constants (GHZ): 285.2012659 285.2012659 198.3977482 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8801819663 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5750942005 A.U. after 7 cycles Convg = .1828E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.014452197 2 1 .002398883 .000000000 .004817399 3 1 -.001199442 .002077494 .004817399 4 1 -.001199442 -.002077494 .004817399 ------------------------------------------------------------------- Cartesian Forces: Max .014452197 RMS .004964473 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000044( 2) 1 .010385( 5) 3 H 2 .000044( 3) 1 .010385( 6) 3 .000000( 8) 0 4 H 2 .000044( 4) 1 .010385( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .010385444 RMS .005996094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 5.85E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.30543 A1 .21317 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.305431000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01758. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92986 .00013 .00010 .00000 .00010 1.92996 A1 1.11701 .03116 .00000 .00000 .00000 1.11701 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000133 .000450 YES RMS Force .000094 .000300 YES Maximum Displacement .000103 .001800 YES RMS Displacement .000059 .001200 YES Predicted change in Energy=-6.762138E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0212 -DE/DX = 0.0001 ! ! A1 64.0 -DE/DX = 0.0312 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.021238( 2) 1 62.000( 5) 4 3 H 2 1.021238( 3) 1 62.000( 6) 3 120.000( 8) 0 5 4 H 2 1.021238( 4) 1 62.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .901699 .000000 1.520558 4 1 0 -.450850 .780895 1.520558 5 1 0 -.450850 -.780895 1.520558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.767812 1.021238 .000000 4 H 1.767812 1.021238 1.561789 .000000 5 H 1.767812 1.021238 1.561789 1.561789 .000000 Interatomic angles: X1-N2-H3= 62. X1-N2-H4= 62. H3-N2-H4= 99.7526 X1-N2-H5= 62. H3-N2-H5= 99.7526 H4-N2-H5= 99.7526 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .143833 2 1 0 .000000 .901699 -.335609 3 1 0 -.780895 -.450850 -.335609 4 1 0 .780895 -.450850 -.335609 --------------------------------------------------------------------- Rotational constants (GHZ): 280.6548049 280.6548049 205.5830282 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8981033641 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5736221061 A.U. after 9 cycles Convg = .2485E-08 -V/T = 2.0030 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.020735535 2 1 .006747234 .000000000 .006911845 3 1 -.003373617 .005843276 .006911845 4 1 -.003373617 -.005843276 .006911845 ------------------------------------------------------------------- Cartesian Forces: Max .020735535 RMS .007691222 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002713( 2) 1 .017891( 5) 3 H 2 .002713( 3) 1 .017891( 6) 3 .000000( 8) 0 4 H 2 .002713( 4) 1 .017891( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .017890631 RMS .010447209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.30543 A1 .21317 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.305431000.00000 RFO step: Lambda=-5.07270986E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92986 .00814 .00000 .00623 .00623 1.93609 A1 1.08210 .05367 .00000 .00000 .00000 1.08210 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .008138 .000450 NO RMS Force .005754 .000300 NO Maximum Displacement .006233 .001800 NO RMS Displacement .003599 .001200 NO Predicted change in Energy=-2.536355E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.024536( 2) 1 62.000( 5) 4 3 H 2 1.024536( 3) 1 62.000( 6) 3 120.000( 8) 0 5 4 H 2 1.024536( 4) 1 62.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .904612 .000000 1.519009 4 1 0 -.452306 .783417 1.519009 5 1 0 -.452306 -.783417 1.519009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.767968 1.024536 .000000 4 H 1.767968 1.024536 1.566834 .000000 5 H 1.767968 1.024536 1.566834 1.566834 .000000 Interatomic angles: X1-N2-H3= 62. X1-N2-H4= 62. H3-N2-H4= 99.7526 X1-N2-H5= 62. H3-N2-H5= 99.7526 H4-N2-H5= 99.7526 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .144297 2 1 0 .000000 .904612 -.336693 3 1 0 -.783417 -.452306 -.336693 4 1 0 .783417 -.452306 -.336693 --------------------------------------------------------------------- Rotational constants (GHZ): 278.8505313 278.8505313 204.2613760 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8597964353 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5736478199 A.U. after 7 cycles Convg = .1678E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.023743947 2 1 .004261595 .000000000 .007914649 3 1 -.002130798 .003690650 .007914649 4 1 -.002130798 -.003690650 .007914649 ------------------------------------------------------------------- Cartesian Forces: Max .023743947 RMS .008196461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000047( 2) 1 .017403( 5) 3 H 2 .000047( 3) 1 .017403( 6) 3 .000000( 8) 0 4 H 2 .000047( 4) 1 .017403( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .017403381 RMS .010047884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 6.23E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.28283 A1 .22384 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.282831000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01785. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93609 .00014 .00011 .00000 .00011 1.93620 A1 1.08210 .05221 .00000 .00000 .00000 1.08210 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000141 .000450 YES RMS Force .000100 .000300 YES Maximum Displacement .000111 .001800 YES RMS Displacement .000064 .001200 YES Predicted change in Energy=-7.768617E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0245 -DE/DX = 0.0001 ! ! A1 62.0 -DE/DX = 0.0522 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.024536( 2) 1 60.000( 5) 4 3 H 2 1.024536( 3) 1 60.000( 6) 3 120.000( 8) 0 5 4 H 2 1.024536( 4) 1 60.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .887274 .000000 1.487732 4 1 0 -.443637 .768402 1.487732 5 1 0 -.443637 -.768402 1.487732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.732225 1.024536 .000000 4 H 1.732225 1.024536 1.536804 .000000 5 H 1.732225 1.024536 1.536804 1.536804 .000000 Interatomic angles: X1-N2-H3= 60. X1-N2-H4= 60. H3-N2-H4= 97.1808 X1-N2-H5= 60. H3-N2-H5= 97.1808 H4-N2-H5= 97.1808 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .153680 2 1 0 .000000 .887274 -.358588 3 1 0 -.768402 -.443637 -.358588 4 1 0 .768402 -.443637 -.358588 --------------------------------------------------------------------- Rotational constants (GHZ): 274.2674337 274.2674337 212.3219253 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8795946211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5713931501 A.U. after 9 cycles Convg = .3012E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.030367790 2 1 .009120118 .000000000 .010122597 3 1 -.004560059 .007898254 .010122597 4 1 -.004560059 -.007898254 .010122597 ------------------------------------------------------------------- Cartesian Forces: Max .030367790 RMS .011102302 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002837( 2) 1 .025801( 5) 3 H 2 .002837( 3) 1 .025801( 6) 3 .000000( 8) 0 4 H 2 .002837( 4) 1 .025801( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .025801314 RMS .014986173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.28283 A1 .22384 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.282831000.00000 RFO step: Lambda=-5.64647336E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93609 .00851 .00000 .00663 .00663 1.94273 A1 1.04720 .07740 .00000 .00000 .00000 1.04720 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .008511 .000450 NO RMS Force .006018 .000300 NO Maximum Displacement .006634 .001800 NO RMS Displacement .003830 .001200 NO Predicted change in Energy=-2.823237E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.028047( 2) 1 60.000( 5) 4 3 H 2 1.028047( 3) 1 60.000( 6) 3 120.000( 8) 0 5 4 H 2 1.028047( 4) 1 60.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .890315 .000000 1.485977 4 1 0 -.445157 .771035 1.485977 5 1 0 -.445157 -.771035 1.485977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.732278 1.028047 .000000 4 H 1.732278 1.028047 1.542070 .000000 5 H 1.732278 1.028047 1.542070 1.542070 .000000 Interatomic angles: X1-N2-H3= 60. X1-N2-H4= 60. H3-N2-H4= 97.1808 X1-N2-H5= 60. H3-N2-H5= 97.1808 H4-N2-H5= 97.1808 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .154207 2 1 0 .000000 .890315 -.359816 3 1 0 -.771035 -.445157 -.359816 4 1 0 .771035 -.445157 -.359816 --------------------------------------------------------------------- Rotational constants (GHZ): 272.3974638 272.3974638 210.8743032 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8390275024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5714217718 A.U. after 7 cycles Convg = .1559E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.033705837 2 1 .006544146 .000000000 .011235279 3 1 -.003272073 .005667397 .011235279 4 1 -.003272073 -.005667397 .011235279 ------------------------------------------------------------------- Cartesian Forces: Max .033705837 RMS .011702049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000050( 2) 1 .025260( 5) 3 H 2 .000050( 3) 1 .025260( 6) 3 .000000( 8) 0 4 H 2 .000050( 4) 1 .025260( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .025259552 RMS .014583637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 6.63E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.26039 A1 .23441 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.260391000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01806. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94273 .00015 .00012 .00000 .00012 1.94285 A1 1.04720 .07578 .00000 .00000 .00000 1.04720 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000149 .000450 YES RMS Force .000106 .000300 YES Maximum Displacement .000120 .001800 YES RMS Displacement .000069 .001200 YES Predicted change in Energy=-8.838126E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.028 -DE/DX = 0.0001 ! ! A1 60.0 -DE/DX = 0.0758 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.028047( 2) 1 58.000( 5) 4 3 H 2 1.028047( 3) 1 58.000( 6) 3 120.000( 8) 0 5 4 H 2 1.028047( 4) 1 58.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .871833 .000000 1.455218 4 1 0 -.435917 .755030 1.455218 5 1 0 -.435917 -.755030 1.455218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.696394 1.028047 .000000 4 H 1.696394 1.028047 1.510059 .000000 5 H 1.696394 1.028047 1.510059 1.510059 .000000 Interatomic angles: X1-N2-H3= 58. X1-N2-H4= 58. H3-N2-H4= 94.5183 X1-N2-H5= 58. H3-N2-H5= 94.5183 H4-N2-H5= 94.5183 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .163435 2 1 0 .000000 .871833 -.381347 3 1 0 -.755030 -.435917 -.381347 4 1 0 .755030 -.435917 -.381347 --------------------------------------------------------------------- Rotational constants (GHZ): 267.8146066 267.8146066 219.9094826 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8608508995 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5683025942 A.U. after 9 cycles Convg = .1897E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.040390835 2 1 .011905423 .000000000 .013463612 3 1 -.005952712 .010310399 .013463612 4 1 -.005952712 -.010310399 .013463612 ------------------------------------------------------------------- Cartesian Forces: Max .040390835 RMS .014720857 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .002962( 2) 1 .034438( 5) 3 H 2 .002962( 3) 1 .034438( 6) 3 .000000( 8) 0 4 H 2 .002962( 4) 1 .034438( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .034438148 RMS .019956268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.26039 A1 .23441 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.260391000.00000 RFO step: Lambda=-6.26372677E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94273 .00889 .00000 .00705 .00705 1.94978 A1 1.01229 .10331 .00000 .00000 .00000 1.01229 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .008885 .000450 NO RMS Force .006283 .000300 NO Maximum Displacement .007049 .001800 NO RMS Displacement .004070 .001200 NO Predicted change in Energy=-3.131863E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.031777( 2) 1 58.000( 5) 4 3 H 2 1.031777( 3) 1 58.000( 6) 3 120.000( 8) 0 5 4 H 2 1.031777( 4) 1 58.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .874997 .000000 1.453241 4 1 0 -.437498 .757769 1.453241 5 1 0 -.437498 -.757769 1.453241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.696328 1.031777 .000000 4 H 1.696328 1.031777 1.515539 .000000 5 H 1.696328 1.031777 1.515539 1.515539 .000000 Interatomic angles: X1-N2-H3= 58. X1-N2-H4= 58. H3-N2-H4= 94.5183 X1-N2-H5= 58. H3-N2-H5= 94.5183 H4-N2-H5= 94.5183 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .164028 2 1 0 .000000 .874997 -.382731 3 1 0 -.757769 -.437498 -.382731 4 1 0 .757769 -.437498 -.382731 --------------------------------------------------------------------- Rotational constants (GHZ): 265.8815878 265.8815878 218.3222310 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8179690557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5683343404 A.U. after 7 cycles Convg = .1487E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.044070003 2 1 .009240839 .000000000 .014690001 3 1 -.004620419 .008002801 .014690001 4 1 -.004620419 -.008002801 .014690001 ------------------------------------------------------------------- Cartesian Forces: Max .044070003 RMS .015399494 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000052( 2) 1 .033838( 5) 3 H 2 .000052( 3) 1 .033838( 6) 3 .000000( 8) 0 4 H 2 .000052( 4) 1 .033838( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .033837835 RMS .019536306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 7.05E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.23825 A1 .24495 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.238251000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01815. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94978 .00016 .00013 .00000 .00013 1.94990 A1 1.01229 .10151 .00000 .00000 .00000 1.01229 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000156 .000450 YES RMS Force .000111 .000300 YES Maximum Displacement .000128 .001800 YES RMS Displacement .000074 .001200 YES Predicted change in Energy=-9.886320E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0318 -DE/DX = 0.0002 ! ! A1 58.0 -DE/DX = 0.1015 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.031777( 2) 1 56.000( 5) 4 3 H 2 1.031777( 3) 1 56.000( 6) 3 120.000( 8) 0 5 4 H 2 1.031777( 4) 1 56.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .855382 .000000 1.423038 4 1 0 -.427691 .740783 1.423038 5 1 0 -.427691 -.740783 1.423038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.660336 1.031777 .000000 4 H 1.660336 1.031777 1.481565 .000000 5 H 1.660336 1.031777 1.481565 1.481565 .000000 Interatomic angles: X1-N2-H3= 56. X1-N2-H4= 56. H3-N2-H4= 91.7739 X1-N2-H5= 56. H3-N2-H5= 91.7739 H4-N2-H5= 91.7739 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .173089 2 1 0 .000000 .855382 -.403874 3 1 0 -.740783 -.427691 -.403874 4 1 0 .740783 -.427691 -.403874 --------------------------------------------------------------------- Rotational constants (GHZ): 261.3325246 261.3325246 228.4496520 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8419891774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5642798356 A.U. after 9 cycles Convg = .1138E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.050585410 2 1 .015098074 .000000000 .016861803 3 1 -.007549037 .013075315 .016861803 4 1 -.007549037 -.013075315 .016861803 ------------------------------------------------------------------- Cartesian Forces: Max .050585410 RMS .018474533 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .003088( 2) 1 .043718( 5) 3 H 2 .003088( 3) 1 .043718( 6) 3 .000000( 8) 0 4 H 2 .003088( 4) 1 .043718( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .043717504 RMS .025303195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.23825 A1 .24495 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.238251000.00000 RFO step: Lambda=-6.93028049E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94978 .00926 .00000 .00748 .00748 1.95726 A1 .97738 .13115 .00000 .00000 .00000 .97738 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .009264 .000450 NO RMS Force .006550 .000300 NO Maximum Displacement .007481 .001800 NO RMS Displacement .004319 .001200 NO Predicted change in Energy=-3.465140E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.035736( 2) 1 56.000( 5) 4 3 H 2 1.035736( 3) 1 56.000( 6) 3 120.000( 8) 0 5 4 H 2 1.035736( 4) 1 56.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .858664 .000000 1.420824 4 1 0 -.429332 .743625 1.420824 5 1 0 -.429332 -.743625 1.420824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.660134 1.035736 .000000 4 H 1.660134 1.035736 1.487250 .000000 5 H 1.660134 1.035736 1.487250 1.487250 .000000 Interatomic angles: X1-N2-H3= 56. X1-N2-H4= 56. H3-N2-H4= 91.7739 X1-N2-H5= 56. H3-N2-H5= 91.7739 H4-N2-H5= 91.7739 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .173753 2 1 0 .000000 .858664 -.405423 3 1 0 -.743625 -.429332 -.405423 4 1 0 .743625 -.429332 -.405423 --------------------------------------------------------------------- Rotational constants (GHZ): 259.3386808 259.3386808 226.7066890 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7967282888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5643149548 A.U. after 7 cycles Convg = .1471E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.054616690 2 1 .012345633 .000000000 .018205563 3 1 -.006172817 .010691632 .018205563 4 1 -.006172817 -.010691632 .018205563 ------------------------------------------------------------------- Cartesian Forces: Max .054616690 RMS .019223585 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000055( 2) 1 .043053( 5) 3 H 2 .000055( 3) 1 .043053( 6) 3 .000000( 8) 0 4 H 2 .000055( 4) 1 .043053( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .043053172 RMS .024856780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 7.48E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.21644 A1 .25568 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.216441000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01822. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95726 .00016 .00014 .00000 .00014 1.95739 A1 .97738 .12916 .00000 .00000 .00000 .97738 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000164 .000450 YES RMS Force .000116 .000300 YES Maximum Displacement .000136 .001800 YES RMS Displacement .000079 .001200 YES Predicted change in Energy=-1.101505E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0357 -DE/DX = 0.0002 ! ! A1 56.0 -DE/DX = 0.1292 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.035736( 2) 1 54.000( 5) 4 3 H 2 1.035736( 3) 1 54.000( 6) 3 120.000( 8) 0 5 4 H 2 1.035736( 4) 1 54.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .837928 .000000 1.391210 4 1 0 -.418964 .725667 1.391210 5 1 0 -.418964 -.725667 1.391210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.624065 1.035736 .000000 4 H 1.624065 1.035736 1.451334 .000000 5 H 1.624065 1.035736 1.451334 1.451334 .000000 Interatomic angles: X1-N2-H3= 54. X1-N2-H4= 54. H3-N2-H4= 88.955 X1-N2-H5= 54. H3-N2-H5= 88.955 H4-N2-H5= 88.955 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .182637 2 1 0 .000000 .837928 -.426153 3 1 0 -.725667 -.418964 -.426153 4 1 0 .725667 -.418964 -.426153 --------------------------------------------------------------------- Rotational constants (GHZ): 254.8534999 254.8534999 238.0660532 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8231437073 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5592581064 A.U. after 8 cycles Convg = .4213E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.060853909 2 1 .018727286 .000000000 .020284636 3 1 -.009363643 .016218305 .020284636 4 1 -.009363643 -.016218305 .020284636 ------------------------------------------------------------------- Cartesian Forces: Max .060853909 RMS .022341537 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .003228( 2) 1 .053665( 5) 3 H 2 .003228( 3) 1 .053665( 6) 3 .000000( 8) 0 4 H 2 .003228( 4) 1 .053665( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .053664542 RMS .031039228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.21644 A1 .25568 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.216441000.00000 RFO step: Lambda=-7.70786429E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95726 .00968 .00000 .00796 .00796 1.96522 A1 .94248 .16099 .00000 .00000 .00000 .94248 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .009683 .000450 NO RMS Force .006847 .000300 NO Maximum Displacement .007960 .001800 NO RMS Displacement .004596 .001200 NO Predicted change in Energy=-3.853932E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.039948( 2) 1 54.000( 5) 4 3 H 2 1.039948( 3) 1 54.000( 6) 3 120.000( 8) 0 5 4 H 2 1.039948( 4) 1 54.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .841336 .000000 1.388734 4 1 0 -.420668 .728618 1.388734 5 1 0 -.420668 -.728618 1.388734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.623708 1.039948 .000000 4 H 1.623708 1.039948 1.457236 .000000 5 H 1.623708 1.039948 1.457236 1.457236 .000000 Interatomic angles: X1-N2-H3= 54. X1-N2-H4= 54. H3-N2-H4= 88.955 X1-N2-H5= 54. H3-N2-H5= 88.955 H4-N2-H5= 88.955 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .183380 2 1 0 .000000 .841336 -.427886 3 1 0 -.728618 -.420668 -.427886 4 1 0 .728618 -.420668 -.427886 --------------------------------------------------------------------- Rotational constants (GHZ): 252.7932294 252.7932294 236.1414947 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7752567754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758708. SCF Done: E(RB+HF-LYP) = -56.5592971661 A.U. after 7 cycles Convg = .1519E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.065258230 2 1 .015875772 .000000000 .021752743 3 1 -.007937886 .013748822 .021752743 4 1 -.007937886 -.013748822 .021752743 ------------------------------------------------------------------- Cartesian Forces: Max .065258230 RMS .023155817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000058( 2) 1 .052923( 5) 3 H 2 .000058( 3) 1 .052923( 6) 3 .000000( 8) 0 4 H 2 .000058( 4) 1 .052923( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .052923060 RMS .030555161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 7.96E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.19472 A1 .26757 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.194721000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01849. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96522 .00017 .00015 .00000 .00015 1.96536 A1 .94248 .15877 .00000 .00000 .00000 .94248 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000173 .000450 YES RMS Force .000123 .000300 YES Maximum Displacement .000147 .001800 YES RMS Displacement .000085 .001200 YES Predicted change in Energy=-1.259314E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0399 -DE/DX = 0.0002 ! ! A1 54.0 -DE/DX = 0.1588 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.039948( 2) 1 52.000( 5) 4 3 H 2 1.039948( 3) 1 52.000( 6) 3 120.000( 8) 0 5 4 H 2 1.039948( 4) 1 52.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .819490 .000000 1.359744 4 1 0 -.409745 .709699 1.359744 5 1 0 -.409745 -.709699 1.359744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.587598 1.039948 .000000 4 H 1.587598 1.039948 1.419399 .000000 5 H 1.587598 1.039948 1.419399 1.419399 .000000 Interatomic angles: X1-N2-H3= 52. X1-N2-H4= 52. H3-N2-H4= 86.0688 X1-N2-H5= 52. H3-N2-H5= 86.0688 H4-N2-H5= 86.0688 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .192077 2 1 0 .000000 .819490 -.448179 3 1 0 -.709699 -.409745 -.448179 4 1 0 .709699 -.409745 -.448179 --------------------------------------------------------------------- Rotational constants (GHZ): 248.8990900 248.3986460 248.3986460 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8042975842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758270. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5531612738 A.U. after 8 cycles Convg = .4636E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.071234034 2 1 .022873880 .000000000 .023744678 3 1 -.011436940 .019809361 .023744678 4 1 -.011436940 -.019809361 .023744678 ------------------------------------------------------------------- Cartesian Forces: Max .071234034 RMS .026355518 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .003406( 2) 1 .064447( 5) 3 H 2 .003406( 3) 1 .064447( 6) 3 .000000( 8) 0 4 H 2 .003406( 4) 1 .064447( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .064446590 RMS .037260189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.19472 A1 .26757 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.194721000.00000 RFO step: Lambda=-8.74000404E-05. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96522 .01022 .00000 .00855 .00855 1.97377 A1 .90757 .19334 .00000 .00000 .00000 .90757 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .010219 .000450 NO RMS Force .007226 .000300 NO Maximum Displacement .008552 .001800 NO RMS Displacement .004938 .001200 NO Predicted change in Energy=-4.370002E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.044474( 2) 1 52.000( 5) 4 3 H 2 1.044474( 3) 1 52.000( 6) 3 120.000( 8) 0 5 4 H 2 1.044474( 4) 1 52.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .823057 .000000 1.356958 4 1 0 -.411528 .712788 1.356958 5 1 0 -.411528 -.712788 1.356958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.587059 1.044474 .000000 4 H 1.587059 1.044474 1.425576 .000000 5 H 1.587059 1.044474 1.425576 1.425576 .000000 Interatomic angles: X1-N2-H3= 52. X1-N2-H4= 52. H3-N2-H4= 86.0688 X1-N2-H5= 52. H3-N2-H5= 86.0688 H4-N2-H5= 86.0688 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .192913 2 1 0 .000000 .823057 -.450130 3 1 0 -.712788 -.411528 -.450130 4 1 0 .712788 -.411528 -.450130 --------------------------------------------------------------------- Rotational constants (GHZ): 246.7467742 246.2506578 246.2506578 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7531488649 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758270. SCF Done: E(RB+HF-LYP) = -56.5532055770 A.U. after 7 cycles Convg = .1642E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.076059202 2 1 .019888039 .000000000 .025353067 3 1 -.009944019 .017223547 .025353067 4 1 -.009944019 -.017223547 .025353067 ------------------------------------------------------------------- Cartesian Forces: Max .076059202 RMS .027233464 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000063( 2) 1 .063600( 5) 3 H 2 .000063( 3) 1 .063600( 6) 3 .000000( 8) 0 4 H 2 .000063( 4) 1 .063600( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .063600350 RMS .036719698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 8.55E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.17268 A1 .28221 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.172681000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01915. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97377 .00019 .00016 .00000 .00016 1.97393 A1 .90757 .19080 .00000 .00000 .00000 .90757 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000189 .000450 YES RMS Force .000134 .000300 YES Maximum Displacement .000164 .001800 YES RMS Displacement .000095 .001200 YES Predicted change in Energy=-1.526662E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0445 -DE/DX = 0.0002 ! ! A1 52.0 -DE/DX = 0.1908 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.044474( 2) 1 50.000( 5) 4 3 H 2 1.044474( 3) 1 50.000( 6) 3 120.000( 8) 0 5 4 H 2 1.044474( 4) 1 50.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .800113 .000000 1.328625 4 1 0 -.400057 .692918 1.328625 5 1 0 -.400057 -.692918 1.328625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.550944 1.044474 .000000 4 H 1.550944 1.044474 1.385837 .000000 5 H 1.550944 1.044474 1.385837 1.385837 .000000 Interatomic angles: X1-N2-H3= 50. X1-N2-H4= 50. H3-N2-H4= 83.1215 X1-N2-H5= 50. H3-N2-H5= 83.1215 H4-N2-H5= 83.1215 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .201412 2 1 0 .000000 .800113 -.469962 3 1 0 -.692918 -.400057 -.469962 4 1 0 .692918 -.400057 -.469962 --------------------------------------------------------------------- Rotational constants (GHZ): 261.1005814 241.9703288 241.9703288 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7850815363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03E-01 ExpMax= 6.29E+03 ExpMxC= 9.49E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 402 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758270. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5458922216 A.U. after 9 cycles Convg = .7175E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.081817390 2 1 .027642825 .000000000 .027272463 3 1 -.013821412 .023939388 .027272463 4 1 -.013821412 -.023939388 .027272463 ------------------------------------------------------------------- Cartesian Forces: Max .081817390 RMS .030574805 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .003645( 2) 1 .076307( 5) 3 H 2 .003645( 3) 1 .076307( 6) 3 .000000( 8) 0 4 H 2 .003645( 4) 1 .076307( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .076306678 RMS .044105921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 A1 T1 R1 1.17268 A1 .28221 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.172681000.00000 RFO step: Lambda=-1.01979553E-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97377 .01094 .00000 .00932 .00932 1.98309 A1 .87266 .22892 .00000 .00000 .00000 .87266 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .010936 .000450 NO RMS Force .007733 .000300 NO Maximum Displacement .009325 .001800 NO RMS Displacement .005384 .001200 NO Predicted change in Energy=-5.098978E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.049408( 2) 1 50.000( 5) 4 3 H 2 1.049408( 3) 1 50.000( 6) 3 120.000( 8) 0 5 4 H 2 1.049408( 4) 1 50.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .803893 .000000 1.325453 4 1 0 -.401947 .696192 1.325453 5 1 0 -.401947 -.696192 1.325453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.550184 1.049408 .000000 4 H 1.550184 1.049408 1.392384 .000000 5 H 1.550184 1.049408 1.392384 1.392384 .000000 Interatomic angles: X1-N2-H3= 50. X1-N2-H4= 50. H3-N2-H4= 83.1215 X1-N2-H5= 50. H3-N2-H5= 83.1215 H4-N2-H5= 83.1215 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .202364 2 1 0 .000000 .803893 -.472183 3 1 0 -.696192 -.401947 -.472183 4 1 0 .696192 -.401947 -.472183 --------------------------------------------------------------------- Rotational constants (GHZ): 258.6509463 239.7001730 239.7001730 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7296676789 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 24 12 NBsUse= 36 1.00E-06 NBFU= 24 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 758270. SCF Done: E(RB+HF-LYP) = -56.5459439535 A.U. after 7 cycles Convg = .1848E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 .000000000 .000000000 -.087139256 2 1 .024466351 .000000000 .029046419 3 1 -.012233176 .021188482 .029046419 4 1 -.012233176 -.021188482 .029046419 ------------------------------------------------------------------- Cartesian Forces: Max .087139256 RMS .031517376 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 N 1 .000000( 1) 2 H 2 .000072( 2) 1 .075313( 5) 3 H 2 .000072( 3) 1 .075313( 6) 3 .000000( 8) 0 4 H 2 .000072( 4) 1 .075313( 7) 3 .000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max .075312976 RMS .043481987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01E+00 RLast= 9.32E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 A1 T1 R1 1.14973 A1 .30096 .40500 T1 .00000 .00000 .96000 Eigenvalues --- .96000 1.149731000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .02036. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98309 .00021 .00019 .00000 .00019 1.98328 A1 .87266 .22594 .00000 .00000 .00000 .87266 T1 2.09440 .00000 .00000 .00000 .00000 2.09440 Item Value Threshold Converged? Maximum Force .000215 .000450 YES RMS Force .000152 .000300 YES Maximum Displacement .000190 .001800 YES RMS Displacement .000110 .001200 YES Predicted change in Energy=-2.007925E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R1 1.0494 -DE/DX = 0.0002 ! ! A1 50.0 -DE/DX = 0.2259 ! ! T1 120.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 EIGENVALUES -- -56.56750 -56.56765 -56.56806 -56.56874 -56.56962 R1 .99867 .99867 .99929 1.00002 1.00102 A1 90.00000 88.00000 86.00000 84.00000 82.00000 T1 120.00000 120.00000 120.00000 120.00000 120.00000 6 7 8 9 10 EIGENVALUES -- -56.57067 -56.57182 -56.57300 -56.57410 -56.57505 R1 1.00232 1.00388 1.00570 1.00776 1.01005 A1 80.00000 78.00000 76.00000 74.00000 72.00000 T1 120.00000 120.00000 120.00000 120.00000 120.00000 11 12 13 14 15 EIGENVALUES -- -56.57572 -56.57603 -56.57585 -56.57509 -56.57365 R1 1.01254 1.01525 1.01814 1.02124 1.02454 A1 70.00000 68.00000 66.00000 64.00000 62.00000 T1 120.00000 120.00000 120.00000 120.00000 120.00000 16 17 18 19 20 EIGENVALUES -- -56.57142 -56.56833 -56.56431 -56.55930 -56.55321 R1 1.02805 1.03178 1.03574 1.03995 1.04447 A1 60.00000 58.00000 56.00000 54.00000 52.00000 T1 120.00000 120.00000 120.00000 120.00000 120.00000 21 EIGENVALUES -- -56.54594 R1 1.04941 A1 50.00000 T1 120.00000 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 N 1 2.000000( 1) 3 2 H 2 1.049408( 2) 1 50.000( 5) 4 3 H 2 1.049408( 3) 1 50.000( 6) 3 120.000( 8) 0 5 4 H 2 1.049408( 4) 1 50.000( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 -1 0 .000000 .000000 .000000 2 7 0 .000000 .000000 2.000000 3 1 0 .803893 .000000 1.325453 4 1 0 -.401947 .696192 1.325453 5 1 0 -.401947 -.696192 1.325453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X .000000 2 N 2.000000 .000000 3 H 1.550184 1.049408 .000000 4 H 1.550184 1.049408 1.392384 .000000 5 H 1.550184 1.049408 1.392384 1.392384 .000000 Interatomic angles: X1-N2-H3= 50. X1-N2-H4= 50. H3-N2-H4= 83.1215 X1-N2-H5= 50. H3-N2-H5= 83.1215 H4-N2-H5= 83.1215 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 .000000 .000000 .202364 2 1 0 .000000 .803893 -.472183 3 1 0 -.696192 -.401947 -.472183 4 1 0 .696192 -.401947 -.472183 --------------------------------------------------------------------- Rotational constants (GHZ): 258.6509463 239.7001730 239.7001730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30799 -.88211 -.41637 -.41637 -.32628 Alpha virt. eigenvalues -- .01861 .10555 .10555 .31455 .31455 Alpha virt. eigenvalues -- .53918 .59101 .71336 .71336 .90911 Alpha virt. eigenvalues -- 1.04015 1.04015 1.09750 1.68538 1.68538 Alpha virt. eigenvalues -- 1.71426 1.77759 1.77759 2.20718 2.34673 Alpha virt. eigenvalues -- 2.34673 2.50761 2.64403 2.69692 2.69692 Alpha virt. eigenvalues -- 3.05944 3.05944 4.23570 4.34638 4.34638 Alpha virt. eigenvalues -- 35.48720 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.525664 .283072 .283072 .283072 2 H .283072 .678050 -.043040 -.043040 3 H .283072 -.043040 .678050 -.043040 4 H .283072 -.043040 -.043040 .678050 Mulliken atomic charges: 1 1 N -.374879 2 H .124960 3 H .124960 4 H .124960 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 27.0194 Charge= .0000 electrons Dipole moment (field-independent basis, Debye): X= .0000 Y= .0000 Z= -2.3394 Tot= 2.3394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2754 YY= -7.2754 ZZ= -7.8895 XY= .0000 XZ= .0000 YZ= .0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= .2047 YY= .2047 ZZ= -.4094 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= .0000 YYY= .2782 ZZZ= -1.9670 XYY= .0000 XXY= -.2782 XXZ= -.8488 XZZ= .0000 YZZ= .0000 YYZ= -.8488 XYZ= .0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.0091 YYYY= -11.0091 ZZZZ= -11.7052 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.2714 ZZZX= .0000 ZZZY= .0000 XXYY= -3.6697 XXZZ= -3.5490 YYZZ= -3.5490 XXYZ= .2714 YYXZ= .0000 ZZXY= .0000 N-N= 1.172966767893E+01 E-N=-1.555563862939E+02 KE= 5.636392047821E+01 Symmetry A' KE= 5.369530605599E+01 Symmetry A" KE= 2.668614422222E+00 1\1\GINC-TULIP\Scan\RB3LYP\6-311G(d,p)\H3N1\TRICIA\25-Jan-2007\1\\#OPT =Z-MATRIX B3LYP/6-311G(D,P)\\scan barrier to inversion for nh3\\0,1\X\ N,1,2.\H,2,R1,1,A1\H,2,R1,1,A1,3,T1,0\H,2,R1,1,A1,3,-T1,0\\R1=1.049408 06\A1=50.,s,20,-2.\T1=120.\\Version=Mac32-G03RevC.02\State=1-A1\HF=-56 .5675037,-56.5676455,-56.5680637,-56.5687353,-56.5696226,-56.5706741,- 56.5718245,-56.5729966,-56.5741024,-56.5750454,-56.5757228,-56.5760282 ,-56.5758539,-56.5750942,-56.5736478,-56.5714218,-56.5683343,-56.56431 5,-56.5592972,-56.5532056,-56.545944\RMSD=5.996e-09,9.801e-09,2.928e-0 9,3.905e-09,6.086e-09,9.250e-09,1.213e-09,1.565e-09,1.854e-09,2.042e-0 9,2.117e-09,2.085e-09,1.976e-09,1.828e-09,1.678e-09,1.559e-09,1.487e-0 9,1.471e-09,1.519e-09,1.642e-09,1.848e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 3 minutes 22.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jan 25 15:49:04 2007.