Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2019 ****************************************** %chk=H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_ optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq ccsd/6-31g(d,p) geom=connectivity integral=grid=ultrafine p op=(full,nbo) ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 6/7=3,40=1/1,7; 7/12=7/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 7/12=7/1,2,3,16; 1/18=20,19=15/3(-9); 2/9=110/2; 6/7=3,40=1/1,7; 99//99; -------- nh3 ccsd -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.83871 2.16129 0. H -0.50539 1.21848 0. H -0.50537 2.63269 0.8165 H -0.50537 2.63269 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.838710 2.161290 0.000000 2 1 0 -0.505388 1.218477 0.000000 3 1 0 -0.505371 2.632690 0.816497 4 1 0 -0.505371 2.632690 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520252 311.9520252 188.0456771 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848826733 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=962246. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1953252435 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 805130278 LASXX= 21394 LTotXX= 21394 LenRXX= 45286 LTotAB= 23892 MaxLAS= 43616 LenRXY= 0 NonZer= 66680 LenScr= 785920 LnRSAI= 43616 LnScr1= 785920 LExtra= 191252 Total= 1851994 MaxDsk= 1342177280 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6059717483D-02 E2= -0.2104373987D-01 alpha-beta T2 = 0.4071837002D-01 E2= -0.1449932013D+00 beta-beta T2 = 0.6059717483D-02 E2= -0.2104373987D-01 ANorm= 0.1026078849D+01 E2 = -0.1870806810D+00 EUMP2 = -0.56382405924548D+02 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=933266. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.22747525D-02 E3= -0.12792964D-01 EUMP3= -0.56395198889D+02 E4(DQ)= -0.14686939D-02 UMP4(DQ)= -0.56396667583D+02 E4(SDQ)= -0.20072818D-02 UMP4(SDQ)= -0.56397206171D+02 DE(Corr)= -0.19758109 E(Corr)= -56.392906333 NORM(A)= 0.10296034D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20108794 E(CORR)= -56.396413179 Delta=-3.51D-03 NORM(A)= 0.10312945D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20206397 E(CORR)= -56.397389217 Delta=-9.76D-04 NORM(A)= 0.10315513D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20226880 E(CORR)= -56.397594048 Delta=-2.05D-04 NORM(A)= 0.10315827D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228065 E(CORR)= -56.397605894 Delta=-1.18D-05 NORM(A)= 0.10315839D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228076 E(CORR)= -56.397606006 Delta=-1.12D-07 NORM(A)= 0.10315845D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228077 E(CORR)= -56.397606015 Delta=-8.50D-09 NORM(A)= 0.10315849D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228086 E(CORR)= -56.397606104 Delta=-8.91D-08 NORM(A)= 0.10315850D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228082 E(CORR)= -56.397606068 Delta= 3.56D-08 NORM(A)= 0.10315849D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228080 E(CORR)= -56.397606043 Delta= 2.52D-08 NORM(A)= 0.10315849D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228079 E(CORR)= -56.397606033 Delta= 1.01D-08 NORM(A)= 0.10315849D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20228079 E(CORR)= -56.397606030 Delta= 2.75D-09 NORM(A)= 0.10315849D+01 Largest amplitude= 5.39D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19900897D+00 E(Z)= -0.56394334211D+02 NORM(A)= 0.10315849D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19900897D+00 E(Z)= -0.56394334211D+02 NORM(A)= 0.10315849D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19900897D+00 E(Z)= -0.56394334210D+02 NORM(A)= 0.10315849D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19900897D+00 E(Z)= -0.56394334212D+02 NORM(A)= 0.10315849D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19900897D+00 E(Z)= -0.56394334212D+02 NORM(A)= 0.10304830D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858917D+00 E(Z)= -0.56393914410D+02 NORM(A)= 0.10304251D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858259D+00 E(Z)= -0.56393907832D+02 NORM(A)= 0.10304234D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858180D+00 E(Z)= -0.56393907039D+02 NORM(A)= 0.10304239D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858224D+00 E(Z)= -0.56393907483D+02 NORM(A)= 0.10304239D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858234D+00 E(Z)= -0.56393907579D+02 NORM(A)= 0.10304239D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858234D+00 E(Z)= -0.56393907581D+02 NORM(A)= 0.10304238D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858233D+00 E(Z)= -0.56393907570D+02 NORM(A)= 0.10304238D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19858232D+00 E(Z)= -0.56393907567D+02 NORM(A)= 0.10304238D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=946917. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.45D-03 Max=1.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=5.62D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-05 Max=1.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.40D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.19D-07 Max=1.51D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.62D-08 Max=2.69D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.69D-09 Max=2.10D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.05D-10 Max=1.17D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-11 Max=1.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 1 1 N 1S 0.99500 -0.19994 0.00000 0.00000 -0.05753 2 2S 0.02480 0.40935 0.00000 0.00000 0.13254 3 2PX 0.00000 0.00000 0.46596 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.46596 0.00000 5 2PZ -0.00155 -0.07289 0.00000 0.00000 0.55993 6 3S -0.00144 0.41711 0.00000 0.00000 0.25810 7 3PX 0.00000 0.00000 0.25541 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25541 0.00000 9 3PZ 0.00072 -0.03566 0.00000 0.00000 0.48906 10 4XX -0.00319 -0.00054 0.00000 -0.01674 0.00593 11 4YY -0.00319 -0.00054 0.00000 0.01674 0.00593 12 4ZZ -0.00326 -0.00575 0.00000 0.00000 -0.02475 13 4XY 0.00000 0.00000 -0.01933 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02875 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02875 0.00000 16 2 H 1S 0.00004 0.14527 0.00000 0.28309 -0.05998 17 2S 0.00046 0.01781 0.00000 0.17913 -0.04696 18 3PX 0.00000 0.00000 0.01133 0.00000 0.00000 19 3PY 0.00030 -0.01903 0.00000 -0.01381 0.00690 20 3PZ -0.00010 0.00497 0.00000 0.00810 0.01459 21 3 H 1S 0.00004 0.14527 -0.24516 -0.14155 -0.05998 22 2S 0.00046 0.01781 -0.15513 -0.08956 -0.04696 23 3PX -0.00026 0.01648 -0.00752 -0.01088 -0.00597 24 3PY -0.00015 0.00952 -0.01088 0.00504 -0.00345 25 3PZ -0.00010 0.00497 -0.00701 -0.00405 0.01459 26 4 H 1S 0.00004 0.14527 0.24516 -0.14155 -0.05998 27 2S 0.00046 0.01781 0.15513 -0.08956 -0.04696 28 3PX 0.00026 -0.01648 -0.00752 0.01088 0.00597 29 3PY -0.00015 0.00952 0.01088 0.00504 -0.00345 30 3PZ -0.00010 0.00497 0.00701 -0.00405 0.01459 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 1 1 N 1S -0.12745 0.00000 0.00000 0.00000 0.00000 2 2S 0.10362 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.32898 0.00000 0.00000 -0.36230 4 2PY 0.00000 0.00000 -0.32898 -0.36230 0.00000 5 2PZ -0.13016 0.00000 0.00000 0.00000 0.00000 6 3S 2.02376 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.16179 0.00000 0.00000 1.21247 8 3PY 0.00000 0.00000 -1.16179 1.21247 0.00000 9 3PZ -0.44656 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03954 0.00000 0.00619 0.11716 0.00000 11 4YY -0.03954 0.00000 -0.00619 -0.11716 0.00000 12 4ZZ -0.04232 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00715 0.00000 0.00000 0.13529 14 4XZ 0.00000 -0.02163 0.00000 0.00000 0.07183 15 4YZ 0.00000 0.00000 0.02163 0.07183 0.00000 16 2 H 1S -0.02743 0.00000 0.04302 -0.76334 0.00000 17 2S -0.98857 0.00000 1.82795 0.00705 0.00000 18 3PX 0.00000 0.00378 0.00000 0.00000 0.05406 19 3PY 0.00011 0.00000 -0.01444 0.00939 0.00000 20 3PZ 0.00051 0.00000 0.00143 0.01383 0.00000 21 3 H 1S -0.02743 0.03726 -0.02151 0.38167 0.66107 22 2S -0.98857 1.58305 -0.91397 -0.00352 -0.00610 23 3PX -0.00010 0.01178 -0.00462 -0.01934 0.02056 24 3PY -0.00006 0.00462 -0.00644 0.04289 -0.01934 25 3PZ 0.00051 0.00124 -0.00072 -0.00691 -0.01198 26 4 H 1S -0.02743 -0.03726 -0.02151 0.38167 -0.66107 27 2S -0.98857 -1.58305 -0.91397 -0.00352 0.00610 28 3PX 0.00010 0.01178 0.00462 0.01934 0.02056 29 3PY -0.00006 -0.00462 -0.00644 0.04289 0.01934 30 3PZ 0.00051 -0.00124 -0.00072 -0.00691 0.01198 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 1 1 N 1S 0.00861 0.08004 0.00000 0.00000 -0.07522 2 2S -0.18350 -0.43277 0.00000 0.00000 -1.58697 3 2PX 0.00000 0.00000 -0.88117 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.88117 0.00000 5 2PZ -0.96111 0.13427 0.00000 0.00000 0.17672 6 3S 0.04054 0.43854 0.00000 0.00000 4.16843 7 3PX 0.00000 0.00000 1.48652 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0.48119 7 3PX 0.00000 0.13046 8 3PY 0.00000 0.00000 0.13046 9 3PZ 0.00000 0.00000 0.00000 0.48089 10 4XX 0.00176 0.00000 0.00000 0.00000 0.00065 11 4YY 0.00176 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.01177 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03737 0.00000 0.07571 0.01278 -0.00155 17 2S -0.00667 0.00000 0.04611 0.00841 -0.00253 18 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 19 3PY 0.00249 0.00000 0.00022 0.00080 -0.00008 20 3PZ 0.00083 0.00000 0.00041 0.00295 -0.00001 21 3 H 1S 0.03737 0.05678 0.01893 0.01278 0.00155 22 2S -0.00667 0.03459 0.01153 0.00841 0.00105 23 3PX 0.00187 -0.00015 0.00067 0.00060 0.00004 24 3PY 0.00062 0.00067 0.00046 0.00020 -0.00006 25 3PZ 0.00083 0.00031 0.00010 0.00295 0.00006 26 4 H 1S 0.03737 0.05678 0.01893 0.01278 0.00155 27 2S -0.00667 0.03459 0.01153 0.00841 0.00105 28 3PX 0.00187 -0.00015 0.00067 0.00060 0.00004 29 3PY 0.00062 0.00067 0.00046 0.00020 -0.00006 30 3PZ 0.00083 0.00031 0.00010 0.00295 0.00006 11 12 13 14 15 11 4YY 0.00065 12 4ZZ -0.00009 0.00131 13 4XY 0.00000 0.00000 0.00075 14 4XZ 0.00000 0.00000 0.00000 0.00165 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00165 16 2 H 1S 0.00416 0.00025 0.00000 0.00000 0.00332 17 2S 0.00244 0.00083 0.00000 0.00000 0.00042 18 3PX 0.00000 0.00000 -0.00015 0.00008 0.00000 19 3PY 0.00012 0.00003 0.00000 0.00000 0.00019 20 3PZ 0.00011 0.00005 0.00000 0.00000 -0.00010 21 3 H 1S -0.00131 0.00025 0.00237 0.00249 0.00083 22 2S -0.00143 0.00083 0.00030 0.00031 0.00010 23 3PX -0.00011 0.00002 0.00006 0.00006 0.00010 24 3PY -0.00001 0.00001 -0.00003 0.00010 0.00001 25 3PZ 0.00000 0.00005 0.00004 -0.00008 -0.00003 26 4 H 1S -0.00131 0.00025 0.00237 0.00249 0.00083 27 2S -0.00143 0.00083 0.00030 0.00031 0.00010 28 3PX -0.00011 0.00002 0.00006 0.00006 0.00010 29 3PY -0.00001 0.00001 -0.00003 0.00010 0.00001 30 3PZ 0.00000 0.00005 0.00004 -0.00008 -0.00003 16 17 18 19 20 16 2 H 1S 0.20968 17 2S 0.07388 0.06922 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00120 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 21 3 H 1S -0.00102 -0.00753 0.00011 0.00008 0.00000 22 2S -0.00753 -0.01255 0.00021 -0.00012 0.00000 23 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 24 3PY 0.00021 0.00025 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00102 -0.00753 0.00011 0.00008 0.00000 27 2S -0.00753 -0.01255 0.00021 -0.00012 0.00000 28 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 29 3PY 0.00021 0.00025 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20968 22 2S 0.07388 0.06922 23 3PX 0.00000 0.00000 0.00097 24 3PY 0.00000 0.00000 0.00000 0.00049 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 26 4 H 1S -0.00102 -0.00753 0.00019 0.00000 0.00000 27 2S -0.00753 -0.01255 0.00009 0.00000 0.00000 28 3PX 0.00019 0.00009 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20968 27 2S 0.07388 0.06922 28 3PX 0.00000 0.00000 0.00097 29 3PY 0.00000 0.00000 0.00000 0.00049 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 N 1S 1.99557 2 2S 0.75643 3 2PX 0.73985 4 2PY 0.73985 5 2PZ 0.97509 6 3S 0.85857 7 3PX 0.43988 8 3PY 0.43988 9 3PZ 0.84279 10 4XX 0.00356 11 4YY 0.00356 12 4ZZ -0.01451 13 4XY 0.00607 14 4XZ 0.00751 15 4YZ 0.00751 16 2 H 1S 0.51827 17 2S 0.18726 18 3PX 0.00392 19 3PY 0.01489 20 3PZ 0.00846 21 3 H 1S 0.51827 22 2S 0.18726 23 3PX 0.01215 24 3PY 0.00666 25 3PZ 0.00846 26 4 H 1S 0.51827 27 2S 0.18726 28 3PX 0.01215 29 3PY 0.00666 30 3PZ 0.00846 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7187 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9375 YY= -5.9375 ZZ= -8.8946 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9857 YY= 0.9857 ZZ= -1.9714 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9344 ZZZ= -1.5669 XYY= 0.0000 XXY= -0.9344 XXZ= -0.8636 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0500 YYYY= -9.0500 ZZZZ= -9.4182 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0167 XXZZ= -3.1998 YYZZ= -3.1998 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488267327D+01 E-N=-1.559868858461D+02 KE= 5.609910378632D+01 Symmetry A' KE= 5.349739043057D+01 Symmetry A" KE= 2.601713355751D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.531519 22.080100 2 (A1)--O -1.135722 1.790510 3 (E)--O -0.628348 1.300857 4 (E)--O -0.628348 1.300857 5 (A1)--O -0.412381 1.577230 6 (A1)--V 0.225553 0.888155 7 (E)--V 0.326653 0.851335 8 (E)--V 0.326653 0.851335 9 (E)--V 0.899409 1.663575 10 (E)--V 0.899409 1.663575 11 (A1)--V 0.964638 2.696823 12 (A1)--V 1.141882 2.557049 13 (E)--V 1.167391 3.011462 14 (E)--V 1.167391 3.011462 15 (A1)--V 1.333620 2.070044 16 (E)--V 1.703684 2.430260 17 (E)--V 1.703684 2.430260 18 (A1)--V 2.200390 2.950600 19 (A2)--V 2.388349 2.915823 20 (E)--V 2.533852 3.209601 21 (E)--V 2.533852 3.209601 22 (E)--V 2.757068 3.501570 23 (E)--V 2.757068 3.501570 24 (A1)--V 3.053732 3.669148 25 (E)--V 3.349579 3.998139 26 (E)--V 3.349579 3.998139 27 (A1)--V 3.650772 5.929588 28 (E)--V 3.828682 5.571049 29 (E)--V 3.828682 5.571049 30 (A1)--V 4.349715 8.813162 Total kinetic energy from orbitals= 5.609910378632D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -15.38432 2 N 1 S Val( 2S) 1.48981 -0.71410 3 N 1 S Ryd( 3S) 0.00017 1.58324 4 N 1 S Ryd( 4S) 0.00000 3.97374 5 N 1 px Val( 2p) 1.37824 -0.18557 6 N 1 px Ryd( 3p) 0.00150 1.02207 7 N 1 py Val( 2p) 1.37824 -0.18557 8 N 1 py Ryd( 3p) 0.00150 1.02207 9 N 1 pz Val( 2p) 1.88075 -0.35380 10 N 1 pz Ryd( 3p) 0.00467 0.97922 11 N 1 dxy Ryd( 3d) 0.00047 2.84413 12 N 1 dxz Ryd( 3d) 0.00157 2.55189 13 N 1 dyz Ryd( 3d) 0.00157 2.55189 14 N 1 dx2y2 Ryd( 3d) 0.00047 2.84413 15 N 1 dz2 Ryd( 3d) 0.00119 2.46347 16 H 2 S Val( 1S) 0.61797 0.29190 17 H 2 S Ryd( 2S) 0.00038 0.71297 18 H 2 px Ryd( 2p) 0.00019 2.65624 19 H 2 py Ryd( 2p) 0.00091 3.34183 20 H 2 pz Ryd( 2p) 0.00056 2.69456 21 H 3 S Val( 1S) 0.61797 0.29190 22 H 3 S Ryd( 2S) 0.00038 0.71297 23 H 3 px Ryd( 2p) 0.00073 3.17043 24 H 3 py Ryd( 2p) 0.00037 2.82764 25 H 3 pz Ryd( 2p) 0.00056 2.69456 26 H 4 S Val( 1S) 0.61797 0.29190 27 H 4 S Ryd( 2S) 0.00038 0.71297 28 H 4 px Ryd( 2p) 0.00073 3.17043 29 H 4 py Ryd( 2p) 0.00037 2.82764 30 H 4 pz Ryd( 2p) 0.00056 2.69456 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13996 1.99981 6.12703 0.01312 8.13996 H 2 0.37999 0.00000 0.61797 0.00204 0.62001 H 3 0.37999 0.00000 0.61797 0.00204 0.62001 H 4 0.37999 0.00000 0.61797 0.00204 0.62001 ======================================================================= * Total * 0.00000 1.99981 7.98094 0.01925 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9905% of 2) Valence 7.98094 ( 99.7617% of 8) Natural Minimal Basis 9.98075 ( 99.8075% of 10) Natural Rydberg Basis 0.01925 ( 0.1925% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.64)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99669 0.00331 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.990% of 2) Valence Lewis 7.99688 ( 99.961% of 8) ================== ============================ Total Lewis 9.99669 ( 99.967% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00330 ( 0.033% of 10) ================== ============================ Total non-Lewis 0.00331 ( 0.033% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99954) BD ( 1) N 1 - H 2 ( 69.05%) 0.8309* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) 0.0000 0.5225 0.0032 0.0000 0.0000 0.0000 0.8154 0.0269 -0.2456 0.0042 0.0000 0.0000 -0.0275 -0.0151 -0.0024 ( 30.95%) 0.5564* H 2 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0000 0.0000 -0.0381 0.0088 2. (1.99954) BD ( 1) N 1 - H 3 ( 69.05%) 0.8309* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) 0.0000 0.5225 0.0032 0.0000 -0.7062 -0.0233 -0.4077 -0.0134 -0.2456 0.0042 0.0131 0.0239 0.0138 0.0076 -0.0024 ( 30.95%) 0.5564* H 3 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0000 0.0330 0.0190 0.0088 3. (1.99954) BD ( 1) N 1 - H 4 ( 69.05%) 0.8309* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) 0.0000 0.5225 0.0032 0.0000 0.7062 0.0233 -0.4077 -0.0134 -0.2456 0.0042 -0.0131 -0.0239 0.0138 0.0076 -0.0024 ( 30.95%) 0.5564* H 4 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0000 -0.0330 0.0190 0.0088 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99826) LP ( 1) N 1 s( 18.08%)p 4.53( 81.87%)d 0.00( 0.06%) 0.0001 0.4251 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.9035 -0.0479 0.0000 0.0000 0.0000 0.0000 -0.0241 6. (0.00000) RY*( 1) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 2.06( 0.04%)d99.99( 99.94%) 16. (0.00060) RY*( 1) H 2 s( 26.32%)p 2.80( 73.68%) 0.0021 0.5131 0.0000 -0.1381 -0.8472 17. (0.00030) RY*( 2) H 2 s( 73.11%)p 0.37( 26.89%) -0.0047 0.8550 0.0000 -0.0043 0.5185 18. (0.00019) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00001) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00060) RY*( 1) H 3 s( 26.32%)p 2.80( 73.68%) 0.0021 0.5131 0.1196 0.0691 -0.8472 21. (0.00030) RY*( 2) H 3 s( 73.11%)p 0.37( 26.89%) -0.0047 0.8550 0.0037 0.0021 0.5185 22. (0.00019) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00001) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00060) RY*( 1) H 4 s( 26.32%)p 2.80( 73.68%) 0.0021 0.5131 -0.1196 0.0691 -0.8472 25. (0.00030) RY*( 2) H 4 s( 73.11%)p 0.37( 26.89%) -0.0047 0.8550 -0.0037 0.0021 0.5185 26. (0.00019) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00001) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 30.95%) 0.5564* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) ( 69.05%) -0.8309* H 2 s( 99.85%)p 0.00( 0.15%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 30.95%) 0.5564* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) ( 69.05%) -0.8309* H 3 s( 99.85%)p 0.00( 0.15%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 30.95%) 0.5564* N 1 s( 27.30%)p 2.66( 72.60%)d 0.00( 0.10%) ( 69.05%) -0.8309* H 4 s( 99.85%)p 0.00( 0.15%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 106.0 90.0 3.5 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 106.0 210.0 3.5 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 106.0 330.0 3.5 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.03 2.61 0.046 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 2.61 0.046 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 2.61 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99954 -0.82558 2. BD ( 1) N 1 - H 3 1.99954 -0.82558 3. BD ( 1) N 1 - H 4 1.99954 -0.82558 4. CR ( 1) N 1 1.99981 -15.38406 5. LP ( 1) N 1 1.99826 -0.47010 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.58294 7. RY*( 2) N 1 0.00000 3.97374 8. RY*( 3) N 1 0.00000 1.01753 9. RY*( 4) N 1 0.00000 1.01753 10. RY*( 5) N 1 0.00000 0.98283 11. RY*( 6) N 1 0.00000 2.83968 12. RY*( 7) N 1 0.00000 2.54804 13. RY*( 8) N 1 0.00000 2.54766 14. RY*( 9) N 1 0.00000 2.84006 15. RY*( 10) N 1 0.00000 2.46372 16. RY*( 1) H 2 0.00060 2.14150 17. RY*( 2) H 2 0.00030 1.20218 18. RY*( 3) H 2 0.00019 2.65624 19. RY*( 4) H 2 0.00001 3.39100 20. RY*( 1) H 3 0.00060 2.14150 21. RY*( 2) H 3 0.00030 1.20218 22. RY*( 3) H 3 0.00019 2.65624 23. RY*( 4) H 3 0.00001 3.39100 24. RY*( 1) H 4 0.00060 2.14150 25. RY*( 2) H 4 0.00030 1.20218 26. RY*( 3) H 4 0.00019 2.65624 27. RY*( 4) H 4 0.00001 3.39100 28. BD*( 1) N 1 - H 2 0.00000 0.81648 29. BD*( 1) N 1 - H 3 0.00000 0.81648 30. BD*( 1) N 1 - H 4 0.00000 0.81648 ------------------------------- Total Lewis 9.99669 ( 99.9669%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00330 ( 0.0330%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.018208539 0.000000219 0.000000000 2 1 0.006069428 -0.007055933 -0.000000001 3 1 0.006069556 0.003527856 0.006110554 4 1 0.006069556 0.003527858 -0.006110553 ------------------------------------------------------------------- Cartesian Forces: Max 0.018208539 RMS 0.007020347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008675499 RMS 0.006240429 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.13529626D-03 EMin= 5.63503316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02245719 RMS(Int)= 0.00160654 Iteration 2 RMS(Cart)= 0.00097388 RMS(Int)= 0.00120939 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00120939 ClnCor: largest displacement from symmetrization is 1.20D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00868 0.00000 0.01815 0.01848 1.90821 R2 1.88973 0.00868 0.00000 0.01815 0.01848 1.90821 R3 1.88973 0.00868 0.00000 0.01815 0.01848 1.90821 A1 1.91063 -0.00049 0.00000 -0.03228 -0.03593 1.87470 A2 1.91063 -0.00343 0.00000 -0.03590 -0.03593 1.87470 A3 1.91063 -0.00343 0.00000 -0.03590 -0.03593 1.87470 D1 -2.09440 0.00480 0.00000 0.08351 0.08239 -2.01201 Item Value Threshold Converged? Maximum Force 0.008675 0.000450 NO RMS Force 0.006240 0.000300 NO Maximum Displacement 0.051196 0.001800 NO RMS Displacement 0.022629 0.001200 NO Predicted change in Energy=-5.514493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.865802 2.161291 0.000000 2 1 0 -0.496400 1.221503 0.000000 3 1 0 -0.496383 2.631178 0.813876 4 1 0 -0.496383 2.631178 -0.813876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.009781 0.000000 3 H 1.009781 1.627752 0.000000 4 H 1.009781 1.627752 1.627752 0.000000 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 0.000000 0.000000 0.110824 2 1 0 0.000000 0.939783 -0.258589 3 1 0 -0.813876 -0.469892 -0.258589 4 1 0 0.813876 -0.469892 -0.258589 --------------------------------------------------------------------- Rotational constants (GHZ): 301.8108047 301.8108047 189.2585598 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9803674720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=962246. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1953382344 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 805130278 LASXX= 21394 LTotXX= 21394 LenRXX= 45286 LTotAB= 23892 MaxLAS= 43616 LenRXY= 0 NonZer= 66680 LenScr= 785920 LnRSAI= 43616 LnScr1= 785920 LExtra= 409085 Total= 2069827 MaxDsk= 1342177280 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6109996586D-02 E2= -0.2106042777D-01 alpha-beta T2 = 0.4132997511D-01 E2= -0.1456541414D+00 beta-beta T2 = 0.6109996586D-02 E2= -0.2106042777D-01 ANorm= 0.1026425822D+01 E2 = -0.1877749969D+00 EUMP2 = -0.56383113231305D+02 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=933266. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23089667D-02 E3= -0.12774035D-01 EUMP3= -0.56395887266D+02 E4(DQ)= -0.15249613D-02 UMP4(DQ)= -0.56397412227D+02 E4(SDQ)= -0.20954308D-02 UMP4(SDQ)= -0.56397982697D+02 DE(Corr)= -0.19822010 E(Corr)= -56.393558334 NORM(A)= 0.10299992D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20182399 E(CORR)= -56.397162224 Delta=-3.60D-03 NORM(A)= 0.10317826D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20283446 E(CORR)= -56.398172692 Delta=-1.01D-03 NORM(A)= 0.10320623D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20305269 E(CORR)= -56.398390921 Delta=-2.18D-04 NORM(A)= 0.10320981D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306572 E(CORR)= -56.398403959 Delta=-1.30D-05 NORM(A)= 0.10321002D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306589 E(CORR)= -56.398404129 Delta=-1.69D-07 NORM(A)= 0.10321011D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306590 E(CORR)= -56.398404136 Delta=-7.56D-09 NORM(A)= 0.10321017D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306600 E(CORR)= -56.398404239 Delta=-1.02D-07 NORM(A)= 0.10321017D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306596 E(CORR)= -56.398404198 Delta= 4.07D-08 NORM(A)= 0.10321017D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306594 E(CORR)= -56.398404170 Delta= 2.79D-08 NORM(A)= 0.10321016D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306592 E(CORR)= -56.398404159 Delta= 1.12D-08 NORM(A)= 0.10321016D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20306592 E(CORR)= -56.398404156 Delta= 2.99D-09 NORM(A)= 0.10321016D+01 Largest amplitude= 5.35D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19971727D+00 E(Z)= -0.56395055509D+02 NORM(A)= 0.10321018D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19971735D+00 E(Z)= -0.56395055586D+02 NORM(A)= 0.10321015D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19971723D+00 E(Z)= -0.56395055468D+02 NORM(A)= 0.10321020D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19971741D+00 E(Z)= -0.56395055641D+02 NORM(A)= 0.10321008D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19971699D+00 E(Z)= -0.56395055221D+02 NORM(A)= 0.10308949D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19927546D+00 E(Z)= -0.56394613695D+02 NORM(A)= 0.10308949D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19927557D+00 E(Z)= -0.56394613801D+02 NORM(A)= 0.10308949D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19927558D+00 E(Z)= -0.56394613814D+02 NORM(A)= 0.10308948D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19927556D+00 E(Z)= -0.56394613797D+02 NORM(A)= 0.10308948D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19927556D+00 E(Z)= -0.56394613792D+02 NORM(A)= 0.10308948D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=946917. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.58D-03 Max=1.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-03 Max=5.97D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.35D-05 Max=1.33D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.97D-06 Max=1.55D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.79D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.59D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-09 Max=1.92D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-10 Max=1.07D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-11 Max=1.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006835864 0.000000082 0.000000000 2 1 0.002278607 -0.001230633 0.000000000 3 1 0.002278629 0.000615275 0.001065736 4 1 0.002278629 0.000615275 -0.001065736 ------------------------------------------------------------------- Cartesian Forces: Max 0.006835864 RMS 0.002360236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258482 RMS 0.001847666 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.98D-04 DEPred=-5.51D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2431D-01 Trust test= 1.45D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47517 R2 -0.00171 0.47517 R3 -0.00171 -0.00171 0.47517 A1 0.04176 0.04176 0.04176 0.13197 A2 0.02795 0.02795 0.02795 -0.02776 0.13548 A3 0.02795 0.02795 0.02795 -0.02776 -0.02452 D1 0.01804 0.01804 0.01804 0.00366 -0.00158 A3 D1 A3 0.13548 D1 -0.00158 0.01893 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03824 0.15204 0.16000 0.47547 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-4.14008586D-05 EMin= 3.82408755D-02 Quartic linear search produced a step of 0.58049. Iteration 1 RMS(Cart)= 0.01834705 RMS(Int)= 0.00148067 Iteration 2 RMS(Cart)= 0.00054478 RMS(Int)= 0.00136201 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00136201 ClnCor: largest displacement from symmetrization is 4.61D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90821 0.00198 0.01073 -0.00326 0.00759 1.91580 R2 1.90821 0.00198 0.01073 -0.00326 0.00759 1.91580 R3 1.90821 0.00198 0.01073 -0.00326 0.00759 1.91580 A1 1.87470 -0.00036 -0.02086 -0.00567 -0.02956 1.84514 A2 1.87470 -0.00186 -0.02086 -0.00812 -0.02956 1.84514 A3 1.87470 -0.00186 -0.02086 -0.00812 -0.02956 1.84514 D1 -2.01201 0.00226 0.04782 0.01461 0.06050 -1.95151 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.037979 0.001800 NO RMS Displacement 0.018471 0.001200 NO Predicted change in Energy=-1.625765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.885899 2.161291 0.000000 2 1 0 -0.489718 1.228109 0.000000 3 1 0 -0.489701 2.627874 0.808155 4 1 0 -0.489701 2.627874 -0.808155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013798 0.000000 3 H 1.013798 1.616309 0.000000 4 H 1.013798 1.616309 1.616309 0.000000 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 0.000000 0.000000 0.118858 2 1 0 0.000000 0.933177 -0.277335 3 1 0 -0.808155 -0.466588 -0.277335 4 1 0 0.808155 -0.466588 -0.277335 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1035728 296.1035728 191.9477543 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9436667732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.80D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=962246. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950226223 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 805130278 LASXX= 21394 LTotXX= 21394 LenRXX= 45286 LTotAB= 23892 MaxLAS= 43616 LenRXY= 0 NonZer= 66680 LenScr= 785920 LnRSAI= 43616 LnScr1= 785920 LExtra= 409085 Total= 2069827 MaxDsk= 1342177280 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135115043D-02 E2= -0.2107350672D-01 alpha-beta T2 = 0.4165294783D-01 E2= -0.1460395303D+00 beta-beta T2 = 0.6135115043D-02 E2= -0.2107350672D-01 ANorm= 0.1026607607D+01 E2 = -0.1881865438D+00 EUMP2 = -0.56383209166039D+02 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=933266. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23325830D-02 E3= -0.12767562D-01 EUMP3= -0.56395976728D+02 E4(DQ)= -0.15486375D-02 UMP4(DQ)= -0.56397525366D+02 E4(SDQ)= -0.21371087D-02 UMP4(SDQ)= -0.56398113837D+02 DE(Corr)= -0.19860038 E(Corr)= -56.393623000 NORM(A)= 0.10302052D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20225573 E(CORR)= -56.397278352 Delta=-3.66D-03 NORM(A)= 0.10320382D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20328239 E(CORR)= -56.398305007 Delta=-1.03D-03 NORM(A)= 0.10323310D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350800 E(CORR)= -56.398530618 Delta=-2.26D-04 NORM(A)= 0.10323697D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352171 E(CORR)= -56.398544332 Delta=-1.37D-05 NORM(A)= 0.10323724D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352191 E(CORR)= -56.398544533 Delta=-2.00D-07 NORM(A)= 0.10323736D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352191 E(CORR)= -56.398544536 Delta=-3.63D-09 NORM(A)= 0.10323742D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352202 E(CORR)= -56.398544644 Delta=-1.07D-07 NORM(A)= 0.10323742D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352198 E(CORR)= -56.398544601 Delta= 4.24D-08 NORM(A)= 0.10323742D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352195 E(CORR)= -56.398544572 Delta= 2.88D-08 NORM(A)= 0.10323741D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352194 E(CORR)= -56.398544561 Delta= 1.16D-08 NORM(A)= 0.10323741D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352194 E(CORR)= -56.398544557 Delta= 3.21D-09 NORM(A)= 0.10323741D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012619D+00 E(Z)= -0.56395148815D+02 NORM(A)= 0.10323742D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012624D+00 E(Z)= -0.56395148858D+02 NORM(A)= 0.10323742D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012621D+00 E(Z)= -0.56395148832D+02 NORM(A)= 0.10323740D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012613D+00 E(Z)= -0.56395148752D+02 NORM(A)= 0.10323735D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012597D+00 E(Z)= -0.56395148591D+02 NORM(A)= 0.10311402D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967631D+00 E(Z)= -0.56394698935D+02 NORM(A)= 0.10311401D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967636D+00 E(Z)= -0.56394698981D+02 NORM(A)= 0.10311401D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967640D+00 E(Z)= -0.56394699023D+02 NORM(A)= 0.10311400D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967639D+00 E(Z)= -0.56394699012D+02 NORM(A)= 0.10311400D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967639D+00 E(Z)= -0.56394699008D+02 NORM(A)= 0.10311400D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=946917. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.70D-04 Max=2.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.53D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.37D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-08 Max=1.70D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.28D-09 Max=1.32D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.56D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-11 Max=1.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000265612 -0.000000003 0.000000000 2 1 -0.000088542 -0.000420723 0.000000000 3 1 -0.000088535 0.000210363 0.000364358 4 1 -0.000088535 0.000210363 -0.000364358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420723 RMS 0.000228235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352666 RMS 0.000303382 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-04 DEPred=-1.63D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 5.4541D-01 2.4104D-01 Trust test= 8.64D-01 RLast= 8.03D-02 DXMaxT set to 3.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46898 R2 -0.00790 0.46898 R3 -0.00790 -0.00790 0.46898 A1 0.04788 0.04788 0.04788 0.12954 A2 0.02949 0.02949 0.02949 -0.03188 0.13631 A3 0.02949 0.02949 0.02949 -0.03188 -0.02369 D1 0.02223 0.02223 0.02223 0.00705 -0.00717 A3 D1 A3 0.13631 D1 -0.00717 0.03062 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04671 0.15303 0.16000 0.45836 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.68870259D-06 EMin= 4.67138989D-02 Quartic linear search produced a step of -0.08456. Iteration 1 RMS(Cart)= 0.00217218 RMS(Int)= 0.00004993 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00004965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004965 ClnCor: largest displacement from symmetrization is 7.17D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91580 0.00035 -0.00064 0.00102 0.00036 1.91616 R2 1.91580 0.00035 -0.00064 0.00102 0.00036 1.91616 R3 1.91580 0.00035 -0.00064 0.00102 0.00036 1.91616 A1 1.84514 0.00007 0.00250 0.00035 0.00302 1.84816 A2 1.84514 0.00029 0.00250 0.00054 0.00302 1.84816 A3 1.84514 0.00029 0.00250 0.00054 0.00302 1.84816 D1 -1.95151 -0.00032 -0.00512 -0.00084 -0.00592 -1.95743 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000303 0.000300 NO Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-2.200030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.884060 2.161291 0.000000 2 1 0 -0.490328 1.226867 0.000000 3 1 0 -0.490311 2.628496 0.809231 4 1 0 -0.490311 2.628496 -0.809231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013989 0.000000 3 H 1.013989 1.618462 0.000000 4 H 1.013989 1.618462 1.618462 0.000000 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 0.000000 0.000000 0.118123 2 1 0 0.000000 0.934419 -0.275620 3 1 0 -0.809231 -0.467210 -0.275620 4 1 0 0.809231 -0.467210 -0.275620 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3297460 296.3297460 191.4375640 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403030288 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.81D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=962246. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950375516 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 805130278 LASXX= 21394 LTotXX= 21394 LenRXX= 45286 LTotAB= 23892 MaxLAS= 43616 LenRXY= 0 NonZer= 66680 LenScr= 785920 LnRSAI= 43616 LnScr1= 785920 LExtra= 409427 Total= 2070169 MaxDsk= 1342177280 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135422024D-02 E2= -0.2107336016D-01 alpha-beta T2 = 0.4165002771D-01 E2= -0.1460275213D+00 beta-beta T2 = 0.6135422024D-02 E2= -0.2107336016D-01 ANorm= 0.1026606483D+01 E2 = -0.1881742416D+00 EUMP2 = -0.56383211793221D+02 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=933266. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311392D-02 E3= -0.12765778D-01 EUMP3= -0.56395977571D+02 E4(DQ)= -0.15496720D-02 UMP4(DQ)= -0.56397527243D+02 E4(SDQ)= -0.21378421D-02 UMP4(SDQ)= -0.56398115413D+02 DE(Corr)= -0.19858775 E(Corr)= -56.393625300 NORM(A)= 0.10302038D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224259 E(CORR)= -56.397280140 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326960 E(CORR)= -56.398307156 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349514 E(CORR)= -56.398532693 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350885 E(CORR)= -56.398546397 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350905 E(CORR)= -56.398546598 Delta=-2.01D-07 NORM(A)= 0.10323715D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350905 E(CORR)= -56.398546602 Delta=-4.10D-09 NORM(A)= 0.10323721D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350916 E(CORR)= -56.398546710 Delta=-1.08D-07 NORM(A)= 0.10323721D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350912 E(CORR)= -56.398546667 Delta= 4.25D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398546638 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350907 E(CORR)= -56.398546627 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350907 E(CORR)= -56.398546623 Delta= 3.18D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011511D+00 E(Z)= -0.56395152659D+02 NORM(A)= 0.10323722D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395152696D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011518D+00 E(Z)= -0.56395152730D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011513D+00 E(Z)= -0.56395152679D+02 NORM(A)= 0.10323719D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011504D+00 E(Z)= -0.56395152587D+02 NORM(A)= 0.10311371D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966358D+00 E(Z)= -0.56394701129D+02 NORM(A)= 0.10311409D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966601D+00 E(Z)= -0.56394703566D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966536D+00 E(Z)= -0.56394702916D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966544D+00 E(Z)= -0.56394702988D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966541D+00 E(Z)= -0.56394702960D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966539D+00 E(Z)= -0.56394702945D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966539D+00 E(Z)= -0.56394702943D+02 NORM(A)= 0.10311387D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=946917. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.64D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-11 Max=1.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005995 0.000000000 0.000000000 2 1 -0.000001998 0.000012339 0.000000000 3 1 -0.000001998 -0.000006169 -0.000010686 4 1 -0.000001998 -0.000006169 0.000010686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012339 RMS 0.000006485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012147 RMS 0.000008294 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-06 DEPred=-2.20D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-03 DXNew= 5.4541D-01 2.3794D-02 Trust test= 9.39D-01 RLast= 7.93D-03 DXMaxT set to 3.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47047 R2 -0.00642 0.47047 R3 -0.00642 -0.00642 0.47047 A1 0.03165 0.03165 0.03165 0.11791 A2 0.02526 0.02526 0.02526 -0.04416 0.13103 A3 0.02526 0.02526 0.02526 -0.04416 -0.02897 D1 0.00814 0.00814 0.00814 0.00939 -0.01523 A3 D1 A3 0.13103 D1 -0.01523 0.04463 ITU= 1 1 1 0 Eigenvalues --- 0.04906 0.15574 0.16000 0.46353 0.47688 Eigenvalues --- 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98616 0.01384 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.50D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 R2 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 R3 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 A1 1.84816 0.00000 -0.00004 0.00002 -0.00003 1.84813 A2 1.84816 0.00000 -0.00004 0.00002 -0.00003 1.84813 A3 1.84816 0.00000 -0.00004 0.00002 -0.00003 1.84813 D1 -1.95743 0.00000 0.00008 -0.00003 0.00005 -1.95738 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-6.157004D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 -DE/DX = 0.0 ! ! R2 R(1,3) 1.014 -DE/DX = 0.0 ! ! R3 R(1,4) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.8918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.8918 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -112.1525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.884060 2.161291 0.000000 2 1 0 -0.490328 1.226867 0.000000 3 1 0 -0.490311 2.628496 0.809231 4 1 0 -0.490311 2.628496 -0.809231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013989 0.000000 3 H 1.013989 1.618462 0.000000 4 H 1.013989 1.618462 1.618462 0.000000 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 0.000000 0.000000 0.118123 2 1 0 0.000000 0.934419 -0.275620 3 1 0 -0.809231 -0.467210 -0.275620 4 1 0 0.809231 -0.467210 -0.275620 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3297460 296.3297460 191.4375640 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61855 -0.61855 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32198 0.32198 0.89251 0.89251 Alpha virt. eigenvalues -- 0.96232 1.15587 1.15587 1.15708 1.35733 Alpha virt. eigenvalues -- 1.69020 1.69020 2.13105 2.40050 2.55934 Alpha virt. eigenvalues -- 2.55934 2.68232 2.68232 3.12284 3.29672 Alpha virt. eigenvalues -- 3.29672 3.58891 3.81788 3.81788 4.31488 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.54006 -1.13637 -0.61855 -0.61855 -0.42319 1 1 N 1S 0.99506 -0.19859 0.00000 0.00000 -0.06607 2 2S 0.02464 0.40879 0.00000 0.00000 0.15215 3 2PX 0.00000 0.00000 0.00000 0.46518 0.00000 4 2PY 0.00000 0.00000 0.46518 0.00000 0.00000 5 2PZ -0.00176 -0.08209 0.00000 0.00000 0.55028 6 3S -0.00163 0.41845 0.00000 0.00000 0.29451 7 3PX 0.00000 0.00000 0.00000 0.25803 0.00000 8 3PY 0.00000 0.00000 0.25803 0.00000 0.00000 9 3PZ 0.00084 -0.04125 0.00000 0.00000 0.47172 10 4XX -0.00310 -0.00128 -0.01619 0.00000 0.00598 11 4YY -0.00310 -0.00128 0.01619 0.00000 0.00598 12 4ZZ -0.00313 -0.00412 0.00000 0.00000 -0.02825 13 4XY 0.00000 0.00000 0.00000 -0.01870 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03254 0.00000 15 4YZ 0.00000 0.00000 -0.03254 0.00000 0.00000 16 2 H 1S 0.00004 0.14379 0.28049 0.00000 -0.06837 17 2S 0.00049 0.01811 0.18893 0.00000 -0.05547 18 3PX 0.00000 0.00000 0.00000 0.01165 0.00000 19 3PY 0.00033 -0.01877 -0.01283 0.00000 0.00732 20 3PZ -0.00013 0.00591 0.00902 0.00000 0.01334 21 3 H 1S 0.00004 0.14379 -0.14024 -0.24291 -0.06837 22 2S 0.00049 0.01811 -0.09447 -0.16362 -0.05547 23 3PX -0.00029 0.01626 -0.01060 -0.00671 -0.00634 24 3PY -0.00017 0.00939 0.00553 -0.01060 -0.00366 25 3PZ -0.00013 0.00591 -0.00451 -0.00781 0.01334 26 4 H 1S 0.00004 0.14379 -0.14024 0.24291 -0.06837 27 2S 0.00049 0.01811 -0.09447 0.16362 -0.05547 28 3PX 0.00029 -0.01626 0.01060 -0.00671 0.00634 29 3PY -0.00017 0.00939 0.00553 0.01060 -0.00366 30 3PZ -0.00013 0.00591 -0.00451 0.00781 0.01334 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.22068 0.32198 0.32198 0.89251 0.89251 1 1 N 1S -0.12479 0.00000 0.00000 0.00000 0.00000 2 2S 0.09785 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33614 -0.34996 0.00000 4 2PY 0.00000 -0.33614 0.00000 0.00000 -0.34996 5 2PZ -0.15101 0.00000 0.00000 0.00000 0.00000 6 3S 1.97547 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.12452 1.12280 0.00000 8 3PY 0.00000 -1.12452 0.00000 0.00000 1.12280 9 3PZ -0.51647 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04031 0.00437 0.00000 0.00000 0.11403 11 4YY -0.04031 -0.00437 0.00000 0.00000 -0.11403 12 4ZZ -0.03862 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00505 0.13167 0.00000 14 4XZ 0.00000 0.00000 -0.02255 0.08529 0.00000 15 4YZ 0.00000 0.02255 0.00000 0.00000 0.08529 16 2 H 1S -0.02695 0.05057 0.00000 0.00000 -0.77287 17 2S -0.97601 1.77961 0.00000 0.00000 0.10987 18 3PX 0.00000 0.00000 0.00380 0.04785 0.00000 19 3PY 0.00057 -0.01337 0.00000 0.00000 0.00819 20 3PZ 0.00086 0.00160 0.00000 0.00000 0.01445 21 3 H 1S -0.02695 -0.02528 0.04379 0.66933 0.38644 22 2S -0.97601 -0.88980 1.54119 -0.09515 -0.05493 23 3PX -0.00049 -0.00414 0.01098 0.01810 -0.01718 24 3PY -0.00028 -0.00619 0.00414 -0.01718 0.03794 25 3PZ 0.00086 -0.00080 0.00138 -0.01251 -0.00722 26 4 H 1S -0.02695 -0.02528 -0.04379 -0.66933 0.38644 27 2S -0.97601 -0.88980 -1.54119 0.09515 -0.05493 28 3PX 0.00049 0.00414 0.01098 0.01810 0.01718 29 3PY -0.00028 -0.00619 -0.00414 0.01718 0.03794 30 3PZ 0.00086 -0.00080 -0.00138 0.01251 -0.00722 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.96232 1.15587 1.15587 1.15708 1.35733 1 1 N 1S 0.00781 0.00000 0.00000 0.06359 -0.08876 2 2S -0.21659 0.00000 0.00000 -0.71352 -1.46652 3 2PX 0.00000 0.00000 -0.89460 0.00000 0.00000 4 2PY 0.00000 -0.89460 0.00000 0.00000 0.00000 5 2PZ -0.95122 0.00000 0.00000 0.17024 0.18758 6 3S 0.08561 0.00000 0.00000 1.17593 3.96872 7 3PX 0.00000 0.00000 1.48330 0.00000 0.00000 8 3PY 0.00000 1.48330 0.00000 0.00000 0.00000 9 3PZ 1.10809 0.00000 0.00000 -0.06349 -0.78117 10 4XX -0.10317 -0.17315 0.00000 0.05850 -0.39605 11 4YY -0.10317 0.17315 0.00000 0.05850 -0.39605 12 4ZZ -0.07373 0.00000 0.00000 -0.24295 -0.06996 13 4XY 0.00000 0.00000 -0.19994 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.14854 0.00000 0.00000 15 4YZ 0.00000 -0.14854 0.00000 0.00000 0.00000 16 2 H 1S 0.06310 0.43795 0.00000 0.61611 -0.32890 17 2S 0.10815 -1.46510 0.00000 -0.58683 -0.76237 18 3PX 0.00000 0.00000 -0.05013 0.00000 0.00000 19 3PY -0.05600 0.18193 0.00000 0.13262 -0.01815 20 3PZ 0.00332 -0.09498 0.00000 0.00751 -0.08280 21 3 H 1S 0.06310 -0.21898 -0.37928 0.61611 -0.32890 22 2S 0.10815 0.73255 1.26881 -0.58683 -0.76237 23 3PX 0.04850 0.10048 0.12391 -0.11485 0.01572 24 3PY 0.02800 0.00789 0.10048 -0.06631 0.00907 25 3PZ 0.00332 0.04749 0.08225 0.00751 -0.08280 26 4 H 1S 0.06310 -0.21898 0.37928 0.61611 -0.32890 27 2S 0.10815 0.73255 -1.26881 -0.58683 -0.76237 28 3PX -0.04850 -0.10048 0.12391 0.11485 -0.01572 29 3PY 0.02800 0.00789 -0.10048 -0.06631 0.00907 30 3PZ 0.00332 0.04749 -0.08225 0.00751 -0.08280 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.69020 1.69020 2.13105 2.40050 2.55934 1 1 N 1S 0.00000 0.00000 -0.07033 0.00000 0.00000 2 2S 0.00000 0.00000 -0.61005 0.00000 0.00000 3 2PX 0.02719 0.00000 0.00000 0.00000 -0.13345 4 2PY 0.00000 0.02719 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01087 0.00000 0.00000 6 3S 0.00000 0.00000 1.88973 0.00000 0.00000 7 3PX 0.13593 0.00000 0.00000 0.00000 0.68716 8 3PY 0.00000 0.13593 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.66520 0.00000 0.00000 10 4XX 0.00000 -0.34846 0.24100 0.00000 0.00000 11 4YY 0.00000 0.34846 0.24100 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87686 0.00000 0.00000 13 4XY -0.40237 0.00000 0.00000 0.00000 -0.39043 14 4XZ 0.51631 0.00000 0.00000 0.00000 -0.15682 15 4YZ 0.00000 0.51631 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07257 -0.47852 0.00000 0.00000 17 2S 0.00000 -0.01576 -0.26414 0.00000 0.00000 18 3PX -0.27892 0.00000 0.00000 0.58798 -0.38753 19 3PY 0.00000 0.10019 -0.00020 0.00000 0.00000 20 3PZ 0.00000 0.27549 0.23842 0.00000 0.00000 21 3 H 1S 0.06284 0.03628 -0.47852 0.00000 0.41542 22 2S 0.01365 0.00788 -0.26414 0.00000 0.03412 23 3PX 0.00541 0.16416 0.00017 -0.29399 -0.44714 24 3PY 0.16416 -0.18414 0.00010 0.50920 -0.03441 25 3PZ -0.23858 -0.13774 0.23842 0.00000 0.35889 26 4 H 1S -0.06284 0.03628 -0.47852 0.00000 -0.41542 27 2S -0.01365 0.00788 -0.26414 0.00000 -0.03412 28 3PX 0.00541 -0.16416 -0.00017 -0.29399 -0.44714 29 3PY -0.16416 -0.18414 0.00010 -0.50920 0.03441 30 3PZ 0.23858 -0.13774 0.23842 0.00000 -0.35889 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.55934 2.68232 2.68232 3.12284 3.29672 1 1 N 1S 0.00000 0.00000 0.00000 0.00311 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14333 0.00000 3 2PX 0.00000 0.20811 0.00000 0.00000 0.02251 4 2PY -0.13345 0.00000 0.20811 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.11420 0.00000 6 3S 0.00000 0.00000 0.00000 0.37420 0.00000 7 3PX 0.00000 -0.03359 0.00000 0.00000 -0.36791 8 3PY 0.68716 0.00000 -0.03359 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.48633 0.00000 10 4XX -0.33812 0.00000 0.38969 -0.30155 0.00000 11 4YY 0.33812 0.00000 -0.38969 -0.30155 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.77655 0.00000 13 4XY 0.00000 0.44998 0.00000 0.00000 -0.76327 14 4XZ 0.00000 0.61202 0.00000 0.00000 0.57834 15 4YZ -0.15682 0.00000 0.61202 0.00000 0.00000 16 2 H 1S -0.47969 0.00000 0.39636 -0.06545 0.00000 17 2S -0.03940 0.00000 -0.25243 -0.11639 0.00000 18 3PX 0.00000 -0.26374 0.00000 0.00000 0.79124 19 3PY -0.46701 0.00000 0.09739 0.30347 0.00000 20 3PZ -0.41441 0.00000 -0.54619 0.56369 0.00000 21 3 H 1S 0.23984 -0.34326 -0.19818 -0.06545 -0.00853 22 2S 0.01970 0.21861 0.12621 -0.11639 -0.13692 23 3PX -0.03441 0.00711 0.15638 -0.26281 0.11280 24 3PY -0.40740 0.15638 -0.17346 -0.15174 -0.39170 25 3PZ 0.20720 0.47302 0.27310 0.56369 0.33547 26 4 H 1S 0.23984 0.34326 -0.19818 -0.06545 0.00853 27 2S 0.01970 -0.21861 0.12621 -0.11639 0.13692 28 3PX 0.03441 0.00711 -0.15638 0.26281 0.11280 29 3PY -0.40740 -0.15638 -0.17346 -0.15174 0.39170 30 3PZ 0.20720 -0.47302 0.27310 0.56369 -0.33547 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.29672 3.58891 3.81788 3.81788 4.31488 1 1 N 1S 0.00000 -0.19243 0.00000 0.00000 -0.43340 2 2S 0.00000 0.75419 0.00000 0.00000 0.92909 3 2PX 0.00000 0.00000 0.00000 -0.88499 0.00000 4 2PY -0.02251 0.00000 0.88499 0.00000 0.00000 5 2PZ 0.00000 -0.43981 0.00000 0.00000 0.39216 6 3S 0.00000 1.90020 0.00000 0.00000 2.56447 7 3PX 0.00000 0.00000 0.00000 -0.93893 0.00000 8 3PY 0.36791 0.00000 0.93893 0.00000 0.00000 9 3PZ 0.00000 -0.37990 0.00000 0.00000 -0.18616 10 4XX 0.66101 -0.06780 -0.83220 0.00000 -1.76898 11 4YY -0.66101 -0.06780 0.83220 0.00000 -1.76898 12 4ZZ 0.00000 -0.66788 0.00000 0.00000 -1.35326 13 4XY 0.00000 0.00000 0.00000 0.96094 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.88328 0.00000 15 4YZ -0.57834 0.00000 -0.88328 0.00000 0.00000 16 2 H 1S -0.00985 -0.44309 -1.07142 0.00000 0.43142 17 2S -0.15810 -0.42444 -0.60500 0.00000 -0.38635 18 3PX 0.00000 0.00000 0.00000 0.07511 0.00000 19 3PY 0.11335 0.67593 1.10655 0.00000 -0.42528 20 3PZ 0.38736 -0.29113 -0.46138 0.00000 0.24505 21 3 H 1S 0.00492 -0.44309 0.53571 -0.92787 0.43142 22 2S 0.07905 -0.42444 0.30250 -0.52395 -0.38635 23 3PX 0.39170 -0.58537 0.51167 -0.81114 0.36830 24 3PY -0.56509 -0.33797 0.22031 -0.51167 0.21264 25 3PZ -0.19368 -0.29113 0.23069 -0.39957 0.24505 26 4 H 1S 0.00492 -0.44309 0.53571 0.92787 0.43142 27 2S 0.07905 -0.42444 0.30250 0.52395 -0.38635 28 3PX -0.39170 0.58537 -0.51167 -0.81114 -0.36830 29 3PY -0.56509 -0.33797 0.22031 0.51167 0.21264 30 3PZ -0.19368 -0.29113 0.23069 0.39957 0.24505 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06788 2 2S -0.13343 0.38173 3 2PX 0.00000 0.00000 0.43278 4 2PY 0.00000 0.00000 0.00000 0.43278 5 2PZ -0.04360 0.10025 0.00000 0.00000 0.61910 6 3S -0.20836 0.43165 0.00000 0.00000 0.25543 7 3PX 0.00000 0.00000 0.24006 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24006 0.00000 9 3PZ -0.04428 0.10987 0.00000 0.00000 0.52592 10 4XX -0.00645 0.00062 0.00000 -0.01506 0.00681 11 4YY -0.00645 0.00062 0.00000 0.01506 0.00681 12 4ZZ -0.00086 -0.01212 0.00000 0.00000 -0.03041 13 4XY 0.00000 0.00000 -0.01740 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03028 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03028 0.00000 16 2 H 1S -0.04799 0.09675 0.00000 0.26095 -0.09885 17 2S 0.00112 -0.00205 0.00000 0.17577 -0.06403 18 3PX 0.00000 0.00000 0.01083 0.00000 0.00000 19 3PY 0.00715 -0.01310 0.00000 -0.01194 0.01113 20 3PZ -0.00438 0.00889 0.00000 0.00839 0.01372 21 3 H 1S -0.04799 0.09675 -0.22599 -0.13047 -0.09885 22 2S 0.00112 -0.00205 -0.15222 -0.08789 -0.06403 23 3PX -0.00619 0.01135 -0.00624 -0.00986 -0.00964 24 3PY -0.00358 0.00655 -0.00986 0.00514 -0.00557 25 3PZ -0.00438 0.00889 -0.00727 -0.00420 0.01372 26 4 H 1S -0.04799 0.09675 0.22599 -0.13047 -0.09885 27 2S 0.00112 -0.00205 0.15222 -0.08789 -0.06403 28 3PX 0.00619 -0.01135 -0.00624 0.00986 0.00964 29 3PY -0.00358 0.00655 0.00986 0.00514 -0.00557 30 3PZ -0.00438 0.00889 0.00727 -0.00420 0.01372 6 7 8 9 10 6 3S 0.52368 7 3PX 0.00000 0.13316 8 3PY 0.00000 0.00000 0.13316 9 3PZ 0.24333 0.00000 0.00000 0.44844 10 4XX 0.00246 0.00000 -0.00836 0.00575 0.00062 11 4YY 0.00246 0.00000 0.00836 0.00575 -0.00043 12 4ZZ -0.02008 0.00000 0.00000 -0.02632 -0.00031 13 4XY 0.00000 -0.00965 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01679 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01679 0.00000 0.00105 16 2 H 1S 0.08006 0.00000 0.14475 -0.07636 -0.01027 17 2S -0.01752 0.00000 0.09750 -0.05383 -0.00683 18 3PX 0.00000 0.00601 0.00000 0.00000 0.00000 19 3PY -0.01140 0.00000 -0.00662 0.00845 0.00055 20 3PZ 0.01281 0.00000 0.00465 0.01210 -0.00015 21 3 H 1S 0.08006 -0.12535 -0.07237 -0.07636 0.00336 22 2S -0.01752 -0.08444 -0.04875 -0.05383 0.00235 23 3PX 0.00987 -0.00346 -0.00547 -0.00732 0.00023 24 3PY 0.00570 -0.00547 0.00285 -0.00423 -0.00025 25 3PZ 0.01281 -0.00403 -0.00233 0.01210 0.00029 26 4 H 1S 0.08006 0.12535 -0.07237 -0.07636 0.00336 27 2S -0.01752 0.08444 -0.04875 -0.05383 0.00235 28 3PX -0.00987 -0.00346 0.00547 0.00732 -0.00023 29 3PY 0.00570 0.00547 0.00285 -0.00423 -0.00025 30 3PZ 0.01281 0.00403 -0.00233 0.01210 0.00029 11 12 13 14 15 11 4YY 0.00062 12 4ZZ -0.00031 0.00165 13 4XY 0.00000 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00122 0.00212 15 4YZ -0.00105 0.00000 0.00000 0.00000 0.00212 16 2 H 1S 0.00790 0.00268 0.00000 0.00000 -0.01826 17 2S 0.00541 0.00298 0.00000 0.00000 -0.01230 18 3PX 0.00000 0.00000 -0.00044 -0.00076 0.00000 19 3PY -0.00028 -0.00026 0.00000 0.00000 0.00084 20 3PZ 0.00044 -0.00080 0.00000 0.00000 -0.00059 21 3 H 1S -0.00573 0.00268 0.00908 0.01581 0.00913 22 2S -0.00377 0.00298 0.00612 0.01065 0.00615 23 3PX -0.00046 0.00023 0.00025 0.00044 0.00069 24 3PY 0.00011 0.00013 0.00040 0.00069 -0.00036 25 3PZ 0.00000 -0.00080 0.00029 0.00051 0.00029 26 4 H 1S -0.00573 0.00268 -0.00908 -0.01581 0.00913 27 2S -0.00377 0.00298 -0.00612 -0.01065 0.00615 28 3PX 0.00046 -0.00023 0.00025 0.00044 -0.00069 29 3PY 0.00011 0.00013 -0.00040 -0.00069 -0.00036 30 3PZ 0.00000 -0.00080 -0.00029 -0.00051 0.00029 16 17 18 19 20 16 2 H 1S 0.20804 17 2S 0.11878 0.07820 18 3PX 0.00000 0.00000 0.00027 19 3PY -0.01360 -0.00634 0.00000 0.00114 20 3PZ 0.00493 0.00214 0.00000 -0.00026 0.00059 21 3 H 1S -0.02798 -0.04020 -0.00566 -0.00280 -0.00265 22 2S -0.04020 -0.02888 -0.00381 0.00093 -0.00297 23 3PX -0.00040 -0.00271 -0.00016 -0.00043 -0.00017 24 3PY 0.00630 0.00283 -0.00025 -0.00055 0.00011 25 3PZ -0.00265 -0.00297 -0.00018 0.00009 0.00034 26 4 H 1S -0.02798 -0.04020 0.00566 -0.00280 -0.00265 27 2S -0.04020 -0.02888 0.00381 0.00093 -0.00297 28 3PX 0.00040 0.00271 -0.00016 0.00043 0.00017 29 3PY 0.00630 0.00283 0.00025 -0.00055 0.00011 30 3PZ -0.00265 -0.00297 0.00018 0.00009 0.00034 21 22 23 24 25 21 3 H 1S 0.20804 22 2S 0.11878 0.07820 23 3PX 0.01178 0.00549 0.00092 24 3PY 0.00680 0.00317 0.00038 0.00049 25 3PZ 0.00493 0.00214 0.00022 0.00013 0.00059 26 4 H 1S -0.02798 -0.04020 0.00525 -0.00350 -0.00265 27 2S -0.04020 -0.02888 0.00110 -0.00377 -0.00297 28 3PX -0.00525 -0.00110 -0.00074 -0.00009 -0.00001 29 3PY -0.00350 -0.00377 0.00009 0.00004 -0.00020 30 3PZ -0.00265 -0.00297 0.00001 -0.00020 0.00034 26 27 28 29 30 26 4 H 1S 0.20804 27 2S 0.11878 0.07820 28 3PX -0.01178 -0.00549 0.00092 29 3PY 0.00680 0.00317 -0.00038 0.00049 30 3PZ 0.00493 0.00214 -0.00022 0.00013 0.00059 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06788 2 2S -0.02965 0.38173 3 2PX 0.00000 0.00000 0.43278 4 2PY 0.00000 0.00000 0.00000 0.43278 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61910 6 3S -0.03581 0.33475 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12466 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12466 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27311 10 4XX -0.00033 0.00040 0.00000 0.00000 0.00000 11 4YY -0.00033 0.00040 0.00000 0.00000 0.00000 12 4ZZ -0.00004 -0.00771 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00166 0.02524 0.00000 0.07860 0.01255 17 2S 0.00009 -0.00087 0.00000 0.03156 0.00484 18 3PX 0.00000 0.00000 0.00162 0.00000 0.00000 19 3PY -0.00035 0.00390 0.00000 0.00363 0.00213 20 3PZ -0.00009 0.00111 0.00000 0.00160 0.00094 21 3 H 1S -0.00166 0.02524 0.05895 0.01965 0.01255 22 2S 0.00009 -0.00087 0.02367 0.00789 0.00484 23 3PX -0.00026 0.00292 0.00119 0.00194 0.00160 24 3PY -0.00009 0.00097 0.00194 0.00019 0.00053 25 3PZ -0.00009 0.00111 0.00120 0.00040 0.00094 26 4 H 1S -0.00166 0.02524 0.05895 0.01965 0.01255 27 2S 0.00009 -0.00087 0.02367 0.00789 0.00484 28 3PX -0.00026 0.00292 0.00119 0.00194 0.00160 29 3PY -0.00009 0.00097 0.00194 0.00019 0.00053 30 3PZ -0.00009 0.00111 0.00120 0.00040 0.00094 6 7 8 9 10 6 3S 0.52368 7 3PX 0.00000 0.13316 8 3PY 0.00000 0.00000 0.13316 9 3PZ 0.00000 0.00000 0.00000 0.44844 10 4XX 0.00165 0.00000 0.00000 0.00000 0.00062 11 4YY 0.00165 0.00000 0.00000 0.00000 -0.00014 12 4ZZ -0.01346 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03262 0.00000 0.07387 0.01642 -0.00149 17 2S -0.01234 0.00000 0.04825 0.01123 -0.00259 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00224 0.00000 0.00017 0.00096 -0.00007 20 3PZ 0.00106 0.00000 0.00053 0.00235 -0.00001 21 3 H 1S 0.03262 0.05541 0.01847 0.01642 0.00128 22 2S -0.01234 0.03619 0.01206 0.01123 0.00100 23 3PX 0.00168 -0.00014 0.00064 0.00072 0.00003 24 3PY 0.00056 0.00064 0.00050 0.00024 -0.00007 25 3PZ 0.00106 0.00039 0.00013 0.00235 0.00007 26 4 H 1S 0.03262 0.05541 0.01847 0.01642 0.00128 27 2S -0.01234 0.03619 0.01206 0.01123 0.00100 28 3PX 0.00168 -0.00014 0.00064 0.00072 0.00003 29 3PY 0.00056 0.00064 0.00050 0.00024 -0.00007 30 3PZ 0.00106 0.00039 0.00013 0.00235 0.00007 11 12 13 14 15 11 4YY 0.00062 12 4ZZ -0.00010 0.00165 13 4XY 0.00000 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00000 0.00212 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00212 16 2 H 1S 0.00362 0.00054 0.00000 0.00000 0.00419 17 2S 0.00240 0.00116 0.00000 0.00000 0.00057 18 3PX 0.00000 0.00000 -0.00014 0.00010 0.00000 19 3PY 0.00009 0.00006 0.00000 0.00000 0.00021 20 3PZ 0.00012 0.00005 0.00000 0.00000 -0.00009 21 3 H 1S -0.00128 0.00054 0.00214 0.00314 0.00105 22 2S -0.00149 0.00116 0.00029 0.00043 0.00014 23 3PX -0.00011 0.00005 0.00005 0.00007 0.00012 24 3PY -0.00001 0.00002 -0.00003 0.00012 0.00001 25 3PZ 0.00000 0.00005 0.00005 -0.00007 -0.00002 26 4 H 1S -0.00128 0.00054 0.00214 0.00314 0.00105 27 2S -0.00149 0.00116 0.00029 0.00043 0.00014 28 3PX -0.00011 0.00005 0.00005 0.00007 0.00012 29 3PY -0.00001 0.00002 -0.00003 0.00012 0.00001 30 3PZ 0.00000 0.00005 0.00005 -0.00007 -0.00002 16 17 18 19 20 16 2 H 1S 0.20804 17 2S 0.07819 0.07820 18 3PX 0.00000 0.00000 0.00027 19 3PY 0.00000 0.00000 0.00000 0.00114 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 21 3 H 1S -0.00098 -0.00775 0.00012 0.00010 0.00000 22 2S -0.00775 -0.01359 0.00023 -0.00010 0.00000 23 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00029 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00098 -0.00775 0.00012 0.00010 0.00000 27 2S -0.00775 -0.01359 0.00023 -0.00010 0.00000 28 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00029 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20804 22 2S 0.07819 0.07820 23 3PX 0.00000 0.00000 0.00092 24 3PY 0.00000 0.00000 0.00000 0.00049 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 26 4 H 1S -0.00098 -0.00775 0.00022 0.00000 0.00000 27 2S -0.00775 -0.01359 0.00013 0.00000 0.00000 28 3PX 0.00022 0.00013 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20804 27 2S 0.07819 0.07820 28 3PX 0.00000 0.00000 0.00092 29 3PY 0.00000 0.00000 0.00000 0.00049 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 Gross orbital populations: 1 1 1 N 1S 1.99569 2 2S 0.76806 3 2PX 0.73295 4 2PY 0.73295 5 2PZ 0.95359 6 3S 0.88322 7 3PX 0.44424 8 3PY 0.44424 9 3PZ 0.81442 10 4XX 0.00256 11 4YY 0.00256 12 4ZZ -0.01434 13 4XY 0.00556 14 4XZ 0.00960 15 4YZ 0.00960 16 2 H 1S 0.51371 17 2S 0.19829 18 3PX 0.00402 19 3PY 0.01418 20 3PZ 0.00818 21 3 H 1S 0.51371 22 2S 0.19829 23 3PX 0.01164 24 3PY 0.00656 25 3PZ 0.00818 26 4 H 1S 0.51371 27 2S 0.19829 28 3PX 0.01164 29 3PY 0.00656 30 3PZ 0.00818 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.727701 0.352398 0.352398 0.352398 2 H 0.352398 0.444622 -0.029326 -0.029326 3 H 0.352398 -0.029326 0.444622 -0.029326 4 H 0.352398 -0.029326 -0.029326 0.444622 Mulliken charges: 1 1 N -0.784895 2 H 0.261632 3 H 0.261632 4 H 0.261632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9340 Tot= 1.9340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1138 YY= -6.1138 ZZ= -8.7944 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8935 YY= 0.8935 ZZ= -1.7870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8664 ZZZ= -1.7595 XYY= 0.0000 XXY= -0.8664 XXZ= -0.9636 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3956 YYYY= -9.3956 ZZZZ= -9.7624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3493 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1319 XXZZ= -3.2337 YYZZ= -3.2337 XXYZ= 0.3493 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194030302875D+01 E-N=-1.556470890541D+02 KE= 5.604983490804D+01 Symmetry A' KE= 5.346952930796D+01 Symmetry A" KE= 2.580305600077D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.540061 22.082701 2 (A1)--O -1.136370 1.776666 3 (E)--O -0.618546 1.290153 4 (E)--O -0.618546 1.290153 5 (A1)--O -0.423189 1.585245 6 (A1)--V 0.220680 0.884726 7 (E)--V 0.321982 0.872120 8 (E)--V 0.321982 0.872120 9 (E)--V 0.892506 1.656705 10 (E)--V 0.892506 1.656705 11 (A1)--V 0.962319 2.673083 12 (E)--V 1.155867 3.009874 13 (E)--V 1.155867 3.009874 14 (A1)--V 1.157084 2.656211 15 (A1)--V 1.357334 2.031970 16 (E)--V 1.690197 2.414236 17 (E)--V 1.690197 2.414236 18 (A1)--V 2.131051 2.880004 19 (A2)--V 2.400496 2.926045 20 (E)--V 2.559337 3.208162 21 (E)--V 2.559337 3.208162 22 (E)--V 2.682317 3.451998 23 (E)--V 2.682317 3.451998 24 (A1)--V 3.122844 3.738342 25 (E)--V 3.296722 3.937549 26 (E)--V 3.296722 3.937549 27 (A1)--V 3.588906 5.748696 28 (E)--V 3.817875 5.461225 29 (E)--V 3.817875 5.461225 30 (A1)--V 4.314885 8.929766 Total kinetic energy from orbitals= 5.604983490804D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -15.39309 2 N 1 S Val( 2S) 1.52385 -0.73812 3 N 1 S Ryd( 3S) 0.00017 1.67892 4 N 1 S Ryd( 4S) 0.00000 3.88677 5 N 1 px Val( 2p) 1.37489 -0.19129 6 N 1 px Ryd( 3p) 0.00133 1.02087 7 N 1 py Val( 2p) 1.37489 -0.19129 8 N 1 py Ryd( 3p) 0.00133 1.02087 9 N 1 pz Val( 2p) 1.84479 -0.34809 10 N 1 pz Ryd( 3p) 0.00417 0.98481 11 N 1 dxy Ryd( 3d) 0.00043 2.75459 12 N 1 dxz Ryd( 3d) 0.00199 2.61824 13 N 1 dyz Ryd( 3d) 0.00199 2.61824 14 N 1 dx2y2 Ryd( 3d) 0.00043 2.75459 15 N 1 dz2 Ryd( 3d) 0.00139 2.39682 16 H 2 S Val( 1S) 0.62059 0.26868 17 H 2 S Ryd( 2S) 0.00050 0.73328 18 H 2 px Ryd( 2p) 0.00024 2.62747 19 H 2 py Ryd( 2p) 0.00093 3.28041 20 H 2 pz Ryd( 2p) 0.00058 2.71671 21 H 3 S Val( 1S) 0.62059 0.26868 22 H 3 S Ryd( 2S) 0.00050 0.73328 23 H 3 px Ryd( 2p) 0.00076 3.11718 24 H 3 py Ryd( 2p) 0.00042 2.79070 25 H 3 pz Ryd( 2p) 0.00058 2.71671 26 H 4 S Val( 1S) 0.62059 0.26868 27 H 4 S Ryd( 2S) 0.00050 0.73328 28 H 4 px Ryd( 2p) 0.00076 3.11718 29 H 4 py Ryd( 2p) 0.00042 2.79070 30 H 4 pz Ryd( 2p) 0.00058 2.71671 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13146 1.99981 6.11842 0.01323 8.13146 H 2 0.37715 0.00000 0.62059 0.00226 0.62285 H 3 0.37715 0.00000 0.62059 0.00226 0.62285 H 4 0.37715 0.00000 0.62059 0.00226 0.62285 ======================================================================= * Total * 0.00000 1.99981 7.98018 0.02000 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9906% of 2) Valence 7.98018 ( 99.7523% of 8) Natural Minimal Basis 9.98000 ( 99.8000% of 10) Natural Rydberg Basis 0.02000 ( 0.2000% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.59)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99619 0.00381 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99638 ( 99.955% of 8) ================== ============================ Total Lewis 9.99619 ( 99.962% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00381 ( 0.038% of 10) ================== ============================ Total non-Lewis 0.00381 ( 0.038% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99939) BD ( 1) N 1 - H 2 ( 68.91%) 0.8301* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) 0.0001 0.5039 0.0036 0.0000 0.0000 0.0000 0.8154 0.0254 -0.2818 0.0068 0.0000 0.0000 -0.0310 -0.0144 0.0006 ( 31.09%) 0.5576* H 2 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0000 0.0000 -0.0383 0.0113 2. (1.99939) BD ( 1) N 1 - H 3 ( 68.91%) 0.8301* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) 0.0001 0.5039 0.0036 0.0000 -0.7061 -0.0220 -0.4077 -0.0127 -0.2818 0.0068 0.0125 0.0269 0.0155 0.0072 0.0006 ( 31.09%) 0.5576* H 3 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0000 0.0331 0.0191 0.0113 3. (1.99939) BD ( 1) N 1 - H 4 ( 68.91%) 0.8301* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) 0.0001 0.5039 0.0036 0.0000 0.7061 0.0220 -0.4077 -0.0127 -0.2818 0.0068 -0.0125 -0.0269 0.0155 0.0072 0.0006 ( 31.09%) 0.5576* H 4 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0000 -0.0331 0.0191 0.0113 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99821) LP ( 1) N 1 s( 23.81%)p 3.20( 76.12%)d 0.00( 0.07%) 0.0001 0.4879 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.8713 -0.0446 0.0000 0.0000 0.0000 0.0000 -0.0263 6. (0.00000) RY*( 1) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.01%)p99.99( 99.99%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.01%)p 3.89( 0.06%)d99.99( 99.93%) 16. (0.00064) RY*( 1) H 2 s( 49.51%)p 1.02( 50.49%) 0.0020 0.7036 0.0000 -0.1532 -0.6939 17. (0.00038) RY*( 2) H 2 s( 49.87%)p 1.01( 50.13%) -0.0064 0.7062 0.0000 0.0423 0.7067 18. (0.00024) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00001) RY*( 4) H 2 s( 0.78%)p99.99( 99.22%) 20. (0.00064) RY*( 1) H 3 s( 49.51%)p 1.02( 50.49%) 0.0020 0.7036 0.1327 0.0766 -0.6939 21. (0.00038) RY*( 2) H 3 s( 49.87%)p 1.01( 50.13%) -0.0064 0.7062 -0.0367 -0.0212 0.7067 22. (0.00024) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00001) RY*( 4) H 3 s( 0.78%)p99.99( 99.22%) 24. (0.00064) RY*( 1) H 4 s( 49.51%)p 1.02( 50.49%) 0.0020 0.7036 -0.1327 0.0766 -0.6939 25. (0.00038) RY*( 2) H 4 s( 49.87%)p 1.01( 50.13%) -0.0064 0.7062 0.0367 -0.0212 0.7067 26. (0.00024) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00001) RY*( 4) H 4 s( 0.78%)p99.99( 99.22%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.09%) 0.5576* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) ( 68.91%) -0.8301* H 2 s( 99.84%)p 0.00( 0.16%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.09%) 0.5576* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) ( 68.91%) -0.8301* H 3 s( 99.84%)p 0.00( 0.16%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.09%) 0.5576* N 1 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.12%) ( 68.91%) -0.8301* H 4 s( 99.84%)p 0.00( 0.16%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.1 90.0 4.7 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.1 210.0 4.7 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.1 330.0 4.7 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 2.20 0.041 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 2.20 0.041 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 2.20 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99939 -0.81209 2. BD ( 1) N 1 - H 3 1.99939 -0.81209 3. BD ( 1) N 1 - H 4 1.99939 -0.81209 4. CR ( 1) N 1 1.99981 -15.39279 5. LP ( 1) N 1 1.99821 -0.50181 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.67865 7. RY*( 2) N 1 0.00000 3.88677 8. RY*( 3) N 1 0.00000 1.01668 9. RY*( 4) N 1 0.00000 1.01668 10. RY*( 5) N 1 0.00000 0.98818 11. RY*( 6) N 1 0.00000 2.75077 12. RY*( 7) N 1 0.00000 2.61367 13. RY*( 8) N 1 0.00000 2.61323 14. RY*( 9) N 1 0.00000 2.75120 15. RY*( 10) N 1 0.00000 2.39808 16. RY*( 1) H 2 0.00064 1.70250 17. RY*( 2) H 2 0.00038 1.66864 18. RY*( 3) H 2 0.00024 2.62747 19. RY*( 4) H 2 0.00001 3.34507 20. RY*( 1) H 3 0.00064 1.70250 21. RY*( 2) H 3 0.00038 1.66864 22. RY*( 3) H 3 0.00024 2.62747 23. RY*( 4) H 3 0.00001 3.34507 24. RY*( 1) H 4 0.00064 1.70250 25. RY*( 2) H 4 0.00038 1.66864 26. RY*( 3) H 4 0.00024 2.62747 27. RY*( 4) H 4 0.00001 3.34507 28. BD*( 1) N 1 - H 2 0.00000 0.77948 29. BD*( 1) N 1 - H 3 0.00000 0.77948 30. BD*( 1) N 1 - H 4 0.00000 0.77948 ------------------------------- Total Lewis 9.99619 ( 99.9619%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00381 ( 0.0381%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-010|FOpt|RCCSD-FC|6-31G(d,p)|H3N1|DP361 8|15-Mar-2019|0||# opt freq ccsd/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||nh3 ccsd||0,1|N,-0.8840595528,2.161290 7685,0.|H,-0.4903278796,1.2268666821,-0.0000001147|H,-0.4903109895,2.6 284955952,0.8092309451|H,-0.4903109895,2.628495794,-0.8092308304||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-56.1950376|MP2=-56.3832118|MP3=-56 .3959776|MP4D=-56.3998584|MP4DQ=-56.3975272|MP4SDQ=-56.3981154|CCSD=-5 6.3985466|RMSD=1.620e-009|RMSF=6.485e-006|Dipole=0.7332356,-0.0000088, 0.|PG=C03V [C3(N1),3SGV(H1)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:48:12 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD(FC)/6-31G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=11,40=1/1,6,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=1,14=-4,16=1,25=1,30=1,70=2,71=1,75=-5,116=1/1,2,3; 4/5=101,69=2/1; 5/5=2,98=1/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 6/7=3,22=-1,40=1/1,7; 7/12=7/1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=1,6=6,7=101,11=1,14=-2,16=1,25=1,30=1,70=5,71=1,75=-5,116=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,9=120000,10=2/1,4; 9/5=7,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 6/7=3,22=-1,40=1/1,7; 7/7=1,12=7/1,2,3,16; 1/38=10/6(-9); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; Structure from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" -------- nh3 ccsd -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.8840595528,2.1612907685,0. H,0,-0.4903278796,1.2268666821,-0.0000001147 H,0,-0.4903109895,2.6284955952,0.8092309451 H,0,-0.4903109895,2.628495794,-0.8092308304 Recover connectivity data from disk. Numerical evaluation of force-constants. Nuclear step= 0.001000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.014 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.014 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.8918 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.8918 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.8918 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -112.1525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.884060 2.161291 0.000000 2 1 0 -0.490328 1.226867 0.000000 3 1 0 -0.490311 2.628496 0.809231 4 1 0 -0.490311 2.628496 -0.809231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013989 0.000000 3 H 1.013989 1.618462 0.000000 4 H 1.013989 1.618462 1.618462 0.000000 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 0.000000 0.000000 0.118123 2 1 0 0.000000 0.934419 -0.275620 3 1 0 -0.809231 -0.467210 -0.275620 4 1 0 0.809231 -0.467210 -0.275620 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3297460 296.3297460 191.4375640 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403030288 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.81D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=962246. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -56.1950375516 A.U. after 1 cycles NFock= 1 Conv=0.21D-19 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 805130278 LASXX= 21394 LTotXX= 21394 LenRXX= 45286 LTotAB= 23892 MaxLAS= 43616 LenRXY= 0 NonZer= 66680 LenScr= 785920 LnRSAI= 43616 LnScr1= 785920 LExtra= 186793 Total= 1847535 MaxDsk= 1342177280 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135422025D-02 E2= -0.2107336016D-01 alpha-beta T2 = 0.4165002771D-01 E2= -0.1460275213D+00 beta-beta T2 = 0.6135422025D-02 E2= -0.2107336016D-01 ANorm= 0.1026606483D+01 E2 = -0.1881742416D+00 EUMP2 = -0.56383211793226D+02 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=933266. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311392D-02 E3= -0.12765778D-01 EUMP3= -0.56395977571D+02 E4(DQ)= -0.15496720D-02 UMP4(DQ)= -0.56397527243D+02 E4(SDQ)= -0.21378421D-02 UMP4(SDQ)= -0.56398115413D+02 DE(Corr)= -0.19858775 E(Corr)= -56.393625300 NORM(A)= 0.10302038D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224259 E(CORR)= -56.397280140 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326960 E(CORR)= -56.398307156 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349514 E(CORR)= -56.398532693 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350885 E(CORR)= -56.398546397 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350905 E(CORR)= -56.398546598 Delta=-2.01D-07 NORM(A)= 0.10323715D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350905 E(CORR)= -56.398546602 Delta=-4.10D-09 NORM(A)= 0.10323721D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350916 E(CORR)= -56.398546710 Delta=-1.08D-07 NORM(A)= 0.10323721D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350912 E(CORR)= -56.398546667 Delta= 4.25D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398546638 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350908 E(CORR)= -56.398546627 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350907 E(CORR)= -56.398546623 Delta= 3.27D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011511D+00 E(Z)= -0.56395152659D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011517D+00 E(Z)= -0.56395152725D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011517D+00 E(Z)= -0.56395152721D+02 NORM(A)= 0.10323715D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011491D+00 E(Z)= -0.56395152464D+02 NORM(A)= 0.10323346D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010174D+00 E(Z)= -0.56395139291D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966529D+00 E(Z)= -0.56394702842D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966543D+00 E(Z)= -0.56394702984D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966540D+00 E(Z)= -0.56394702955D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966540D+00 E(Z)= -0.56394702948D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966539D+00 E(Z)= -0.56394702943D+02 NORM(A)= 0.10311388D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=946917. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.64D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-11 Max=1.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61855 -0.61855 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32198 0.32198 0.89251 0.89251 Alpha virt. eigenvalues -- 0.96232 1.15587 1.15587 1.15708 1.35733 Alpha virt. eigenvalues -- 1.69020 1.69020 2.13105 2.40050 2.55934 Alpha virt. eigenvalues -- 2.55934 2.68232 2.68232 3.12284 3.29672 Alpha virt. eigenvalues -- 3.29672 3.58891 3.81788 3.81788 4.31488 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.54006 -1.13637 -0.61855 -0.61855 -0.42319 1 1 N 1S 0.99506 -0.19859 0.00000 0.00000 -0.06607 2 2S 0.02464 0.40879 0.00000 0.00000 0.15215 3 2PX 0.00000 0.00000 0.46518 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.46518 0.00000 5 2PZ -0.00176 -0.08209 0.00000 0.00000 0.55028 6 3S -0.00163 0.41845 0.00000 0.00000 0.29451 7 3PX 0.00000 0.00000 0.25803 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25803 0.00000 9 3PZ 0.00084 -0.04125 0.00000 0.00000 0.47172 10 4XX -0.00310 -0.00128 0.00000 -0.01619 0.00598 11 4YY -0.00310 -0.00128 0.00000 0.01619 0.00598 12 4ZZ -0.00313 -0.00412 0.00000 0.00000 -0.02825 13 4XY 0.00000 0.00000 -0.01870 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03254 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03254 0.00000 16 2 H 1S 0.00004 0.14379 0.00000 0.28049 -0.06837 17 2S 0.00049 0.01811 0.00000 0.18893 -0.05547 18 3PX 0.00000 0.00000 0.01165 0.00000 0.00000 19 3PY 0.00033 -0.01877 0.00000 -0.01283 0.00732 20 3PZ -0.00013 0.00591 0.00000 0.00902 0.01334 21 3 H 1S 0.00004 0.14379 -0.24291 -0.14024 -0.06837 22 2S 0.00049 0.01811 -0.16362 -0.09447 -0.05547 23 3PX -0.00029 0.01626 -0.00671 -0.01060 -0.00634 24 3PY -0.00017 0.00939 -0.01060 0.00553 -0.00366 25 3PZ -0.00013 0.00591 -0.00781 -0.00451 0.01334 26 4 H 1S 0.00004 0.14379 0.24291 -0.14024 -0.06837 27 2S 0.00049 0.01811 0.16362 -0.09447 -0.05547 28 3PX 0.00029 -0.01626 -0.00671 0.01060 0.00634 29 3PY -0.00017 0.00939 0.01060 0.00553 -0.00366 30 3PZ -0.00013 0.00591 0.00781 -0.00451 0.01334 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.22068 0.32198 0.32198 0.89251 0.89251 1 1 N 1S -0.12479 0.00000 0.00000 0.00000 0.00000 2 2S 0.09785 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33614 -0.34996 0.00000 4 2PY 0.00000 -0.33614 0.00000 0.00000 -0.34996 5 2PZ -0.15101 0.00000 0.00000 0.00000 0.00000 6 3S 1.97547 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.12452 1.12280 0.00000 8 3PY 0.00000 -1.12452 0.00000 0.00000 1.12280 9 3PZ -0.51647 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04031 0.00437 0.00000 0.00000 0.11403 11 4YY -0.04031 -0.00437 0.00000 0.00000 -0.11403 12 4ZZ -0.03862 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00505 0.13167 0.00000 14 4XZ 0.00000 0.00000 -0.02255 0.08529 0.00000 15 4YZ 0.00000 0.02255 0.00000 0.00000 0.08529 16 2 H 1S -0.02695 0.05057 0.00000 0.00000 -0.77287 17 2S -0.97601 1.77961 0.00000 0.00000 0.10987 18 3PX 0.00000 0.00000 0.00380 0.04785 0.00000 19 3PY 0.00057 -0.01337 0.00000 0.00000 0.00819 20 3PZ 0.00086 0.00160 0.00000 0.00000 0.01445 21 3 H 1S -0.02695 -0.02528 0.04379 0.66933 0.38644 22 2S -0.97601 -0.88980 1.54119 -0.09515 -0.05493 23 3PX -0.00049 -0.00414 0.01098 0.01810 -0.01718 24 3PY -0.00028 -0.00619 0.00414 -0.01718 0.03794 25 3PZ 0.00086 -0.00080 0.00138 -0.01251 -0.00722 26 4 H 1S -0.02695 -0.02528 -0.04379 -0.66933 0.38644 27 2S -0.97601 -0.88980 -1.54119 0.09515 -0.05493 28 3PX 0.00049 0.00414 0.01098 0.01810 0.01718 29 3PY -0.00028 -0.00619 -0.00414 0.01718 0.03794 30 3PZ 0.00086 -0.00080 -0.00138 0.01251 -0.00722 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.96232 1.15587 1.15587 1.15708 1.35733 1 1 N 1S 0.00781 0.00000 0.00000 0.06359 -0.08876 2 2S -0.21659 0.00000 0.00000 -0.71352 -1.46652 3 2PX 0.00000 0.00000 -0.89460 0.00000 0.00000 4 2PY 0.00000 -0.89460 0.00000 0.00000 0.00000 5 2PZ -0.95122 0.00000 0.00000 0.17024 0.18758 6 3S 0.08561 0.00000 0.00000 1.17593 3.96872 7 3PX 0.00000 0.00000 1.48330 0.00000 0.00000 8 3PY 0.00000 1.48330 0.00000 0.00000 0.00000 9 3PZ 1.10809 0.00000 0.00000 -0.06349 -0.78117 10 4XX -0.10317 -0.17315 0.00000 0.05850 -0.39605 11 4YY -0.10317 0.17315 0.00000 0.05850 -0.39605 12 4ZZ -0.07373 0.00000 0.00000 -0.24295 -0.06996 13 4XY 0.00000 0.00000 -0.19994 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.14854 0.00000 0.00000 15 4YZ 0.00000 -0.14854 0.00000 0.00000 0.00000 16 2 H 1S 0.06310 0.43795 0.00000 0.61611 -0.32890 17 2S 0.10815 -1.46510 0.00000 -0.58683 -0.76237 18 3PX 0.00000 0.00000 -0.05013 0.00000 0.00000 19 3PY -0.05600 0.18193 0.00000 0.13262 -0.01815 20 3PZ 0.00332 -0.09498 0.00000 0.00751 -0.08280 21 3 H 1S 0.06310 -0.21898 -0.37928 0.61611 -0.32890 22 2S 0.10815 0.73255 1.26881 -0.58683 -0.76237 23 3PX 0.04850 0.10048 0.12391 -0.11485 0.01572 24 3PY 0.02800 0.00789 0.10048 -0.06631 0.00907 25 3PZ 0.00332 0.04749 0.08225 0.00751 -0.08280 26 4 H 1S 0.06310 -0.21898 0.37928 0.61611 -0.32890 27 2S 0.10815 0.73255 -1.26881 -0.58683 -0.76237 28 3PX -0.04850 -0.10048 0.12391 0.11485 -0.01572 29 3PY 0.02800 0.00789 -0.10048 -0.06631 0.00907 30 3PZ 0.00332 0.04749 -0.08225 0.00751 -0.08280 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.69020 1.69020 2.13105 2.40050 2.55934 1 1 N 1S 0.00000 0.00000 -0.07033 0.00000 0.00000 2 2S 0.00000 0.00000 -0.61005 0.00000 0.00000 3 2PX 0.00000 0.02719 0.00000 0.00000 0.00000 4 2PY 0.02719 0.00000 0.00000 0.00000 -0.13345 5 2PZ 0.00000 0.00000 0.01087 0.00000 0.00000 6 3S 0.00000 0.00000 1.88973 0.00000 0.00000 7 3PX 0.00000 0.13593 0.00000 0.00000 0.00000 8 3PY 0.13593 0.00000 0.00000 0.00000 0.68716 9 3PZ 0.00000 0.00000 -0.66520 0.00000 0.00000 10 4XX -0.34846 0.00000 0.24100 0.00000 -0.33812 11 4YY 0.34846 0.00000 0.24100 0.00000 0.33812 12 4ZZ 0.00000 0.00000 -0.87686 0.00000 0.00000 13 4XY 0.00000 -0.40237 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51631 0.00000 0.00000 0.00000 15 4YZ 0.51631 0.00000 0.00000 0.00000 -0.15682 16 2 H 1S -0.07257 0.00000 -0.47852 0.00000 -0.47969 17 2S -0.01576 0.00000 -0.26414 0.00000 -0.03940 18 3PX 0.00000 -0.27892 0.00000 0.58798 0.00000 19 3PY 0.10019 0.00000 -0.00020 0.00000 -0.46701 20 3PZ 0.27549 0.00000 0.23842 0.00000 -0.41441 21 3 H 1S 0.03628 0.06284 -0.47852 0.00000 0.23984 22 2S 0.00788 0.01365 -0.26414 0.00000 0.01970 23 3PX 0.16416 0.00541 0.00017 -0.29399 -0.03441 24 3PY -0.18414 0.16416 0.00010 0.50920 -0.40740 25 3PZ -0.13774 -0.23858 0.23842 0.00000 0.20720 26 4 H 1S 0.03628 -0.06284 -0.47852 0.00000 0.23984 27 2S 0.00788 -0.01365 -0.26414 0.00000 0.01970 28 3PX -0.16416 0.00541 -0.00017 -0.29399 0.03441 29 3PY -0.18414 -0.16416 0.00010 -0.50920 -0.40740 30 3PZ -0.13774 0.23858 0.23842 0.00000 0.20720 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.55934 2.68232 2.68232 3.12284 3.29672 1 1 N 1S 0.00000 0.00000 0.00000 0.00311 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14333 0.00000 3 2PX -0.13345 0.00000 0.20811 0.00000 0.00000 4 2PY 0.00000 0.20811 0.00000 0.00000 -0.02251 5 2PZ 0.00000 0.00000 0.00000 -0.11420 0.00000 6 3S 0.00000 0.00000 0.00000 0.37420 0.00000 7 3PX 0.68716 0.00000 -0.03359 0.00000 0.00000 8 3PY 0.00000 -0.03359 0.00000 0.00000 0.36791 9 3PZ 0.00000 0.00000 0.00000 -0.48633 0.00000 10 4XX 0.00000 0.38969 0.00000 -0.30155 0.66101 11 4YY 0.00000 -0.38969 0.00000 -0.30155 -0.66101 12 4ZZ 0.00000 0.00000 0.00000 0.77655 0.00000 13 4XY -0.39043 0.00000 0.44998 0.00000 0.00000 14 4XZ -0.15682 0.00000 0.61202 0.00000 0.00000 15 4YZ 0.00000 0.61202 0.00000 0.00000 -0.57834 16 2 H 1S 0.00000 0.39636 0.00000 -0.06545 -0.00985 17 2S 0.00000 -0.25243 0.00000 -0.11639 -0.15810 18 3PX -0.38753 0.00000 -0.26374 0.00000 0.00000 19 3PY 0.00000 0.09739 0.00000 0.30347 0.11335 20 3PZ 0.00000 -0.54619 0.00000 0.56369 0.38736 21 3 H 1S 0.41542 -0.19818 -0.34326 -0.06545 0.00492 22 2S 0.03412 0.12621 0.21861 -0.11639 0.07905 23 3PX -0.44714 0.15638 0.00711 -0.26281 0.39170 24 3PY -0.03441 -0.17346 0.15638 -0.15174 -0.56509 25 3PZ 0.35889 0.27310 0.47302 0.56369 -0.19368 26 4 H 1S -0.41542 -0.19818 0.34326 -0.06545 0.00492 27 2S -0.03412 0.12621 -0.21861 -0.11639 0.07905 28 3PX -0.44714 -0.15638 0.00711 0.26281 -0.39170 29 3PY 0.03441 -0.17346 -0.15638 -0.15174 -0.56509 30 3PZ -0.35889 0.27310 -0.47302 0.56369 -0.19368 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.29672 3.58891 3.81788 3.81788 4.31488 1 1 N 1S 0.00000 -0.19243 0.00000 0.00000 -0.43340 2 2S 0.00000 0.75419 0.00000 0.00000 0.92909 3 2PX 0.02251 0.00000 -0.88499 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.88499 0.00000 5 2PZ 0.00000 -0.43981 0.00000 0.00000 0.39216 6 3S 0.00000 1.90020 0.00000 0.00000 2.56447 7 3PX -0.36791 0.00000 -0.93893 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.93893 0.00000 9 3PZ 0.00000 -0.37990 0.00000 0.00000 -0.18616 10 4XX 0.00000 -0.06780 0.00000 -0.83220 -1.76898 11 4YY 0.00000 -0.06780 0.00000 0.83220 -1.76898 12 4ZZ 0.00000 -0.66788 0.00000 0.00000 -1.35326 13 4XY -0.76327 0.00000 0.96094 0.00000 0.00000 14 4XZ 0.57834 0.00000 0.88328 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88328 0.00000 16 2 H 1S 0.00000 -0.44309 0.00000 -1.07142 0.43142 17 2S 0.00000 -0.42444 0.00000 -0.60500 -0.38635 18 3PX 0.79124 0.00000 0.07511 0.00000 0.00000 19 3PY 0.00000 0.67593 0.00000 1.10655 -0.42528 20 3PZ 0.00000 -0.29113 0.00000 -0.46138 0.24505 21 3 H 1S -0.00853 -0.44309 -0.92787 0.53571 0.43142 22 2S -0.13692 -0.42444 -0.52395 0.30250 -0.38635 23 3PX 0.11280 -0.58537 -0.81114 0.51167 0.36830 24 3PY -0.39170 -0.33797 -0.51167 0.22031 0.21264 25 3PZ 0.33547 -0.29113 -0.39957 0.23069 0.24505 26 4 H 1S 0.00853 -0.44309 0.92787 0.53571 0.43142 27 2S 0.13692 -0.42444 0.52395 0.30250 -0.38635 28 3PX 0.11280 0.58537 -0.81114 -0.51167 -0.36830 29 3PY 0.39170 -0.33797 0.51167 0.22031 0.21264 30 3PZ -0.33547 -0.29113 0.39957 0.23069 0.24505 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.13773 0.41409 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00000 0.00000 0.00000 0.45619 5 2PZ -0.04228 0.09440 0.00000 0.00000 0.62821 6 3S -0.20626 0.42484 0.00000 0.00000 0.25763 7 3PX 0.00000 0.00000 0.22593 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22593 0.00000 9 3PZ -0.04571 0.10384 0.00000 0.00000 0.49649 10 4XX -0.00523 -0.00470 0.00000 -0.01348 0.00579 11 4YY -0.00523 -0.00470 0.00000 0.01348 0.00579 12 4ZZ 0.00061 -0.01807 0.00000 0.00000 -0.03292 13 4XY 0.00000 0.00000 -0.01557 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02890 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02890 0.00000 16 2 H 1S -0.04688 0.09351 0.00000 0.25179 -0.09661 17 2S 0.00123 -0.00398 0.00000 0.17236 -0.06636 18 3PX 0.00000 0.00000 0.01099 0.00000 0.00000 19 3PY 0.00699 -0.01334 0.00000 -0.00952 0.00980 20 3PZ -0.00436 0.00900 0.00000 0.00754 0.01400 21 3 H 1S -0.04688 0.09351 -0.21806 -0.12590 -0.09661 22 2S 0.00123 -0.00398 -0.14927 -0.08618 -0.06636 23 3PX -0.00605 0.01155 -0.00439 -0.00888 -0.00848 24 3PY -0.00349 0.00667 -0.00888 0.00586 -0.00490 25 3PZ -0.00436 0.00900 -0.00653 -0.00377 0.01400 26 4 H 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0.00908 -0.00218 -0.00486 -0.00630 -0.00031 24 3PY 0.00524 -0.00486 0.00342 -0.00364 -0.00010 25 3PZ 0.01276 -0.00359 -0.00207 0.01316 0.00042 26 4 H 1S 0.07113 0.11543 -0.06664 -0.07327 0.00310 27 2S -0.02130 0.08104 -0.04679 -0.05764 0.00262 28 3PX -0.00908 -0.00218 0.00486 0.00630 0.00031 29 3PY 0.00524 0.00486 0.00342 -0.00364 -0.00010 30 3PZ 0.01276 0.00359 -0.00207 0.01316 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00738 0.00171 0.00000 0.00000 -0.01779 17 2S 0.00552 0.00317 0.00000 0.00000 -0.01267 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00544 0.00171 0.00855 0.01540 0.00889 22 2S -0.00320 0.00317 0.00581 0.01097 0.00634 23 3PX -0.00038 0.00017 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 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1S 0.22132 22 2S 0.12804 0.09166 23 3PX 0.01100 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00434 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02714 -0.04037 0.00548 -0.00320 -0.00236 27 2S -0.04037 -0.03173 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.12804 0.09166 28 3PX -0.01100 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00434 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.03061 0.41409 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00000 0.00000 0.00000 0.45619 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62821 6 3S -0.03545 0.32947 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25783 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00162 0.02440 0.00000 0.07584 0.01226 17 2S 0.00010 -0.00169 0.00000 0.03095 0.00502 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00397 0.00000 0.00289 0.00187 20 3PZ -0.00009 0.00113 0.00000 0.00144 0.00096 21 3 H 1S -0.00162 0.02440 0.05688 0.01896 0.01226 22 2S 0.00010 -0.00169 0.02321 0.00774 0.00502 23 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02440 0.05688 0.01896 0.01226 27 2S 0.00010 -0.00169 0.02321 0.00774 0.00502 28 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.12472 9 3PZ 0.00000 0.00000 0.00000 0.44648 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02898 0.00000 0.06803 0.01576 -0.00141 17 2S -0.01501 0.00000 0.04631 0.01202 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02898 0.05102 0.01701 0.01576 0.00118 22 2S -0.01501 0.03473 0.01158 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02898 0.05102 0.01701 0.01576 0.00118 27 2S -0.01501 0.03473 0.01158 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00339 0.00034 0.00000 0.00000 0.00408 17 2S 0.00245 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22132 17 2S 0.08429 0.09166 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 22 2S -0.00778 -0.01492 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 27 2S -0.00778 -0.01492 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.08429 0.09166 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00778 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01492 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.08429 0.09166 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77889 3 2PX 0.74266 4 2PY 0.74266 5 2PZ 0.94639 6 3S 0.86582 7 3PX 0.41671 8 3PY 0.41671 9 3PZ 0.79779 10 4XX 0.00212 11 4YY 0.00212 12 4ZZ -0.01568 13 4XY 0.00932 14 4XZ 0.01408 15 4YZ 0.01408 16 2 H 1S 0.51863 17 2S 0.21060 18 3PX 0.00507 19 3PY 0.01341 20 3PZ 0.00918 21 3 H 1S 0.51863 22 2S 0.21060 23 3PX 0.01133 24 3PY 0.00716 25 3PZ 0.00918 26 4 H 1S 0.51863 27 2S 0.21060 28 3PX 0.01133 29 3PY 0.00716 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732501 0.332272 0.332272 0.332272 2 H 0.332272 0.485728 -0.030553 -0.030553 3 H 0.332272 -0.030553 0.485728 -0.030553 4 H 0.332272 -0.030553 -0.030553 0.485728 Mulliken charges: 1 1 N -0.729318 2 H 0.243106 3 H 0.243106 4 H 0.243106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8637 Tot= 1.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2009 YY= -6.2009 ZZ= -8.8030 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8674 YY= 0.8674 ZZ= -1.7347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7867 ZZZ= -1.6839 XYY= 0.0000 XXY= -0.7867 XXZ= -0.8840 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8840 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6733 YYYY= -9.6733 ZZZZ= -9.8282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2244 XXZZ= -3.2885 YYZZ= -3.2885 XXYZ= 0.3159 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194030302875D+01 E-N=-1.557565154126D+02 KE= 5.629422233519D+01 Symmetry A' KE= 5.362719458309D+01 Symmetry A" KE= 2.667027752099D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.540061 22.082701 2 (A1)--O -1.136370 1.776666 3 (E)--O -0.618546 1.290153 4 (E)--O -0.618546 1.290153 5 (A1)--O -0.423189 1.585245 6 (A1)--V 0.220680 0.884726 7 (E)--V 0.321982 0.872120 8 (E)--V 0.321982 0.872120 9 (E)--V 0.892506 1.656705 10 (E)--V 0.892506 1.656705 11 (A1)--V 0.962319 2.673083 12 (E)--V 1.155867 3.009874 13 (E)--V 1.155867 3.009874 14 (A1)--V 1.157084 2.656211 15 (A1)--V 1.357334 2.031970 16 (E)--V 1.690197 2.414236 17 (E)--V 1.690197 2.414236 18 (A1)--V 2.131051 2.880004 19 (A2)--V 2.400496 2.926045 20 (E)--V 2.559337 3.208162 21 (E)--V 2.559337 3.208162 22 (E)--V 2.682317 3.451998 23 (E)--V 2.682317 3.451998 24 (A1)--V 3.122844 3.738342 25 (E)--V 3.296722 3.937549 26 (E)--V 3.296722 3.937549 27 (A1)--V 3.588906 5.748696 28 (E)--V 3.817875 5.461225 29 (E)--V 3.817875 5.461225 30 (A1)--V 4.314885 8.929766 Total kinetic energy from orbitals= 5.604983490804D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51141 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35072 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35072 8 N 1 py Ryd( 3p) 0.00710 9 N 1 pz Val( 2p) 1.80677 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63082 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63082 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63082 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09160 1.99968 6.01961 0.07231 8.09160 H 2 0.36387 0.00000 0.63082 0.00531 0.63613 H 3 0.36387 0.00000 0.63082 0.00531 0.63613 H 4 0.36387 0.00000 0.63082 0.00531 0.63613 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86791 0.13209 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86823 ( 98.353% of 8) ================== ============================ Total Lewis 9.86791 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06437 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13209 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96696) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 0.0000 0.0000 0.8147 0.0258 -0.2898 0.0064 0.0000 0.0000 -0.0417 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96696) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 -0.7056 -0.0223 -0.4074 -0.0129 -0.2898 0.0064 0.0195 0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 0.7056 0.0223 -0.4074 -0.0129 -0.2898 0.0064 -0.0195 -0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.15%)p 2.97( 74.73%)d 0.00( 0.12%) 0.0002 0.5014 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8630 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0168 0.2794 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0526 0.9539 0.0000 0.0000 0.0000 0.0000 0.0946 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8409 0.0000 0.0000 0.0000 0.0000 -0.1816 -0.5074 0.0000 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8409 0.0000 0.0000 0.0000 0.0000 -0.5074 -0.1816 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1033 0.0000 0.0000 0.0000 0.0000 -0.4852 0.8676 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1033 0.0000 0.0000 0.0000 0.0000 0.8676 -0.4852 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.5303 0.0000 0.0000 0.0000 0.0000 0.4601 0.7116 0.0000 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5303 0.0000 0.0000 0.0000 0.0000 0.7116 0.4601 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0057 -0.2911 0.0000 0.0000 0.0000 0.0000 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0438 0.0000 0.0000 0.0000 0.0000 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.0000 0.2133 -0.1426 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 0.0000 0.4256 0.9040 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.0000 -0.8792 0.4029 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1847 -0.1066 -0.1426 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 -0.3686 -0.2128 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.7614 0.4396 0.4029 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1847 -0.1066 -0.1426 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 0.3686 -0.2128 0.9040 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 -0.7614 0.4396 0.4029 28. (0.02146) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 0.0000 0.0000 -0.8147 -0.0258 0.2898 -0.0064 0.0000 0.0000 0.0417 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02146) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 0.7056 0.0223 0.4074 0.0129 0.2898 -0.0064 -0.0195 -0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02146) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 -0.7056 -0.0223 0.4074 0.0129 0.2898 -0.0064 0.0195 0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96696 2. BD ( 1) N 1 - H 3 1.96696 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02146 29. BD*( 1) N 1 - H 3 0.02146 30. BD*( 1) N 1 - H 4 0.02146 ------------------------------- Total Lewis 9.86791 ( 98.6791%) Valence non-Lewis 0.06437 ( 0.6437%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005997 0.000000000 0.000000000 2 1 -0.000001999 0.000012339 0.000000000 3 1 -0.000001999 -0.000006170 -0.000010686 4 1 -0.000001999 -0.000006170 0.000010686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012339 RMS 0.000006485 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will be used. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403044881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.001323 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000253 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950363313 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5248596 Total= 6130877 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135423969D-02 E2= -0.2107336058D-01 alpha-beta T2 = 0.4165006496D-01 E2= -0.1460275432D+00 beta-beta T2 = 0.6135423969D-02 E2= -0.2107336058D-01 ANorm= 0.1026606503D+01 E2 = -0.1881742643D+00 EUMP2 = -0.56383210595598D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311424D-02 E3= -0.12765780D-01 EUMP3= -0.56395976376D+02 E4(DQ)= -0.15496752D-02 UMP4(DQ)= -0.56397526051D+02 E4(SDQ)= -0.21378501D-02 UMP4(SDQ)= -0.56398114226D+02 DE(Corr)= -0.19858777 E(Corr)= -56.393624101 NORM(A)= 0.10302039D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224262 E(CORR)= -56.397278951 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326964 E(CORR)= -56.398305971 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349518 E(CORR)= -56.398531509 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350888 E(CORR)= -56.398545214 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350908 E(CORR)= -56.398545414 Delta=-2.01D-07 NORM(A)= 0.10323716D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398545418 Delta=-4.10D-09 NORM(A)= 0.10323722D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350919 E(CORR)= -56.398545526 Delta=-1.08D-07 NORM(A)= 0.10323722D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350915 E(CORR)= -56.398545484 Delta= 4.25D-08 NORM(A)= 0.10323722D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350912 E(CORR)= -56.398545455 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545443 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545440 Delta= 3.23D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395151468D+02 NORM(A)= 0.10323722D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011516D+00 E(Z)= -0.56395151488D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011513D+00 E(Z)= -0.56395151460D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395151467D+02 NORM(A)= 0.10323720D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011508D+00 E(Z)= -0.56395151407D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966514D+00 E(Z)= -0.56394701472D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966516D+00 E(Z)= -0.56394701493D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701749D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966544D+00 E(Z)= -0.56394701774D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966543D+00 E(Z)= -0.56394701764D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701751D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701750D+02 NORM(A)= 0.10311388D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-09 Max=1.38D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.96D-10 Max=9.36D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-11 Max=1.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 Alpha virt. eigenvalues -- 0.96232 1.15547 1.15608 1.15726 1.35733 Alpha virt. eigenvalues -- 1.68999 1.69040 2.13105 2.40049 2.55917 Alpha virt. eigenvalues -- 2.55951 2.68141 2.68322 3.12284 3.29647 Alpha virt. eigenvalues -- 3.29698 3.58890 3.81722 3.81855 4.31489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 1 1 N 1S 0.99506 -0.19859 -0.00003 0.00003 -0.06607 2 2S 0.02464 0.40879 0.00004 -0.00004 0.15215 3 2PX 0.00000 0.00020 -0.32893 0.32893 0.00020 4 2PY 0.00000 0.00000 0.32903 0.32883 0.00000 5 2PZ -0.00176 -0.08209 0.00025 -0.00025 0.55028 6 3S -0.00163 0.41845 0.00027 -0.00027 0.29451 7 3PX 0.00000 0.00001 -0.18232 0.18258 0.00020 8 3PY 0.00000 0.00000 0.18237 0.18253 0.00000 9 3PZ 0.00084 -0.04125 0.00010 -0.00010 0.47172 10 4XX -0.00310 -0.00128 -0.01142 -0.01148 0.00598 11 4YY -0.00310 -0.00128 0.01146 0.01144 0.00598 12 4ZZ -0.00313 -0.00412 -0.00002 0.00002 -0.02825 13 4XY 0.00000 -0.00002 0.01321 -0.01324 0.00000 14 4XZ 0.00000 -0.00001 0.02302 -0.02301 -0.00001 15 4YZ 0.00000 0.00000 -0.02303 -0.02300 0.00000 16 2 H 1S 0.00004 0.14378 0.19847 0.19820 -0.06837 17 2S 0.00049 0.01811 0.13357 0.13361 -0.05547 18 3PX 0.00000 0.00002 -0.00822 0.00825 0.00000 19 3PY 0.00033 -0.01877 -0.00909 -0.00906 0.00732 20 3PZ -0.00013 0.00591 0.00639 0.00637 0.01334 21 3 H 1S 0.00004 0.14352 0.07263 -0.27091 -0.06839 22 2S 0.00049 0.01812 0.04892 -0.18280 -0.05558 23 3PX -0.00029 0.01625 -0.00273 -0.01226 -0.00633 24 3PY -0.00017 0.00937 0.01140 -0.00359 -0.00366 25 3PZ -0.00013 0.00590 0.00234 -0.00870 0.01334 26 4 H 1S 0.00004 0.14405 -0.27095 0.07256 -0.06835 27 2S 0.00050 0.01809 -0.18218 0.04887 -0.05536 28 3PX 0.00029 -0.01626 0.01222 0.00277 0.00634 29 3PY -0.00017 0.00940 -0.00359 0.01141 -0.00366 30 3PZ -0.00014 0.00593 -0.00872 0.00233 0.01335 6 7 8 9 10 V V V V V Eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 1 1 N 1S -0.12479 -0.00014 0.00014 -0.00008 0.00008 2 2S 0.09785 0.00007 -0.00007 -0.00047 0.00046 3 2PX -0.00082 0.23768 -0.23770 -0.24769 0.24723 4 2PY 0.00000 0.23783 0.23755 -0.24689 -0.24803 5 2PZ -0.15101 -0.00017 0.00017 0.00137 -0.00137 6 3S 1.97546 0.00382 -0.00382 0.00302 -0.00301 7 3PX -0.00187 0.79433 -0.79598 0.79347 -0.79441 8 3PY 0.00000 0.79484 0.79547 0.79091 0.79697 9 3PZ -0.51647 -0.00095 0.00095 -0.00248 0.00248 10 4XX -0.04031 -0.00310 -0.00309 0.08060 0.08066 11 4YY -0.04031 0.00300 0.00318 -0.08064 -0.08063 12 4ZZ -0.03862 -0.00007 0.00007 -0.00005 0.00005 13 4XY -0.00002 -0.00352 0.00362 0.09339 -0.09282 14 4XZ 0.00004 -0.01590 0.01598 0.06039 -0.06022 15 4YZ 0.00000 -0.01592 -0.01597 0.06020 0.06041 16 2 H 1S -0.02695 -0.03591 -0.03561 -0.54606 -0.54695 17 2S -0.97601 -1.25924 -1.25751 0.07871 0.07667 18 3PX -0.00001 0.00269 -0.00269 0.03384 -0.03384 19 3PY 0.00057 0.00945 0.00946 0.00573 0.00584 20 3PZ 0.00086 -0.00112 -0.00114 0.01016 0.01028 21 3 H 1S -0.02709 0.04911 -0.01307 0.74690 -0.19852 22 2S -0.97685 1.71588 -0.46002 -0.10979 0.02839 23 3PX -0.00051 0.01064 -0.00481 0.00072 -0.02502 24 3PY -0.00029 0.00727 0.00143 0.01461 0.03905 25 3PZ 0.00087 0.00152 -0.00041 -0.01393 0.00374 26 4 H 1S -0.02680 -0.01310 0.04858 -0.20154 0.74617 27 2S -0.97517 -0.46117 1.72206 0.02847 -0.10246 28 3PX 0.00047 0.00486 -0.01075 0.02487 -0.00059 29 3PY -0.00028 0.00147 0.00735 0.03889 0.01475 30 3PZ 0.00086 -0.00041 0.00156 0.00374 -0.01399 11 12 13 14 15 V V V V V Eigenvalues -- 0.96232 1.15547 1.15608 1.15726 1.35733 1 1 N 1S 0.00781 -0.01460 -0.01685 0.05955 -0.08876 2 2S -0.21659 0.16532 0.19009 -0.66756 -1.46653 3 2PX -0.00129 -0.68324 -0.48891 -0.30736 0.00010 4 2PY 0.00000 -0.53985 0.71006 0.06849 0.00000 5 2PZ -0.95121 -0.03915 -0.04514 0.15941 0.18758 6 3S 0.08562 -0.27220 -0.31309 1.10031 3.96872 7 3PX 0.00283 1.13248 0.81098 0.50987 -0.00032 8 3PY -0.00001 0.89472 -1.17759 -0.11374 0.00000 9 3PZ 1.10808 0.01442 0.01671 -0.05953 -0.78117 10 4XX -0.10317 -0.11745 0.12227 0.06826 -0.39605 11 4YY -0.10317 0.09113 -0.15287 0.04157 -0.39605 12 4ZZ -0.07373 0.05610 0.06458 -0.22739 -0.06996 13 4XY 0.00043 -0.15236 -0.10933 -0.06934 -0.00004 14 4XZ 0.00026 -0.11309 -0.08158 -0.05119 -0.00041 15 4YZ 0.00000 -0.08922 0.11820 0.01156 0.00000 16 2 H 1S 0.06310 0.12172 -0.51160 0.54299 -0.32890 17 2S 0.10815 -0.74757 1.31962 -0.43660 -0.76237 18 3PX 0.00015 -0.03833 -0.02723 -0.01738 0.00003 19 3PY -0.05600 0.07904 -0.17974 0.11015 -0.01815 20 3PZ 0.00332 -0.05889 0.07350 0.01437 -0.08280 21 3 H 1S 0.06422 -0.56392 -0.19752 0.46342 -0.32999 22 2S 0.10811 1.54569 0.26856 -0.16934 -0.76002 23 3PX 0.04848 0.18144 0.01850 -0.07251 0.01562 24 3PY 0.02790 0.09650 0.06623 -0.02801 0.00900 25 3PZ 0.00339 0.08947 0.00532 0.03170 -0.08270 26 4 H 1S 0.06197 0.01523 0.21764 0.72346 -0.32781 27 2S 0.10817 -0.39111 -1.11981 -1.04156 -0.76473 28 3PX -0.04851 0.00748 0.11720 0.15803 -0.01581 29 3PY 0.02809 -0.05670 -0.04374 -0.09748 0.00914 30 3PZ 0.00326 -0.03587 -0.08487 -0.02502 -0.08290 16 17 18 19 20 V V V V V Eigenvalues -- 1.68999 1.69040 2.13105 2.40049 2.55917 1 1 N 1S 0.00004 -0.00004 -0.07033 0.00000 -0.00018 2 2S 0.00024 -0.00024 -0.61005 0.00000 -0.00036 3 2PX -0.01910 0.01935 0.00079 0.00000 -0.09485 4 2PY 0.01912 0.01934 0.00000 -0.00023 -0.09460 5 2PZ 0.00014 -0.00014 0.01087 0.00000 0.00011 6 3S -0.00082 0.00082 1.88973 0.00000 0.00283 7 3PX -0.09624 0.09599 -0.00076 0.00000 0.48559 8 3PY 0.09633 0.09591 0.00000 0.00209 0.48429 9 3PZ -0.00003 0.00003 -0.66520 0.00000 -0.00125 10 4XX -0.24643 -0.24637 0.24100 -0.00183 -0.23939 11 4YY 0.24711 0.24569 0.24099 0.00183 0.23934 12 4ZZ -0.00042 0.00042 -0.87686 0.00000 -0.00040 13 4XY 0.28469 -0.28435 0.00028 0.00000 -0.27714 14 4XZ -0.36459 0.36558 0.00035 0.00000 -0.11170 15 4YZ 0.36492 0.36525 0.00000 -0.00157 -0.11141 16 2 H 1S -0.05117 -0.05145 -0.47851 -0.00244 -0.33966 17 2S -0.01116 -0.01113 -0.26414 0.00024 -0.02719 18 3PX 0.19736 -0.19709 -0.00036 0.58797 -0.27527 19 3PY 0.07124 0.07045 -0.00020 -0.00117 -0.32998 20 3PZ 0.19493 0.19467 0.23842 -0.00105 -0.29112 21 3 H 1S -0.01859 0.06995 -0.47895 0.00122 0.46324 22 2S -0.00401 0.01496 -0.26330 -0.00012 0.03598 23 3PX 0.11215 0.11986 0.00048 -0.29440 -0.34079 24 3PY -0.24660 -0.01388 0.00048 0.50873 -0.31340 25 3PZ 0.07134 -0.26662 0.23819 0.00052 0.39957 26 4 H 1S 0.07024 -0.01897 -0.47807 0.00122 -0.12552 27 2S 0.01549 -0.00415 -0.26497 -0.00011 -0.01035 28 3PX -0.11994 -0.11235 0.00013 -0.29358 -0.29121 29 3PY -0.01438 -0.24597 -0.00028 -0.50967 -0.26148 30 3PZ -0.26558 0.07126 0.23866 0.00053 -0.10691 21 22 23 24 25 V V V V V Eigenvalues -- 2.55951 2.68141 2.68322 3.12284 3.29647 1 1 N 1S 0.00018 0.00022 -0.00022 0.00311 -0.00005 2 2S 0.00036 0.00034 -0.00034 -0.14333 0.00034 3 2PX 0.09388 0.14704 -0.14726 0.00015 -0.01658 4 2PY -0.09413 0.14693 0.14737 0.00000 0.01661 5 2PZ -0.00011 0.00039 -0.00039 -0.11419 -0.00132 6 3S -0.00281 -0.00276 0.00277 0.37419 0.00213 7 3PX -0.48620 -0.02240 0.02509 -0.00244 0.25958 8 3PY 0.48749 -0.02239 -0.02511 0.00000 -0.26010 9 3PZ 0.00124 0.00082 -0.00082 -0.48632 -0.00198 10 4XX -0.23878 0.27479 0.27631 -0.30154 -0.46891 11 4YY 0.23883 -0.27454 -0.27656 -0.30156 0.46724 12 4ZZ 0.00039 0.00050 -0.00050 0.77654 0.00308 13 4XY 0.27502 0.31739 -0.31897 -0.00333 0.53943 14 4XZ 0.11008 0.43243 -0.43309 0.00316 -0.40834 15 4YZ -0.11037 0.43212 0.43340 -0.00001 0.40915 16 2 H 1S -0.33872 0.27992 0.28060 -0.06545 0.00653 17 2S -0.02852 -0.17817 -0.17881 -0.11639 0.11077 18 3PX 0.27279 -0.18624 0.18676 0.00417 -0.55919 19 3PY -0.33047 0.06771 0.07002 0.30347 -0.07825 20 3PZ -0.29493 -0.38682 -0.38561 0.56369 -0.27280 21 3 H 1S -0.12279 -0.38078 0.10205 -0.06573 0.00211 22 2S -0.01005 0.24450 -0.06561 -0.11677 0.03981 23 3PX 0.29246 0.11461 0.10437 -0.26149 -0.35807 24 3PY -0.26600 -0.01185 -0.23237 -0.15339 0.67469 25 3PZ -0.10760 0.52856 -0.14088 0.56477 -0.09828 26 4 H 1S 0.46344 0.10311 -0.38492 -0.06516 -0.00988 27 2S 0.04012 -0.06506 0.24314 -0.11600 -0.15314 28 3PX 0.34024 -0.10672 -0.11659 0.26412 0.19953 29 3PY -0.31143 -0.23408 -0.01231 -0.15008 0.12270 30 3PZ 0.40099 -0.14185 0.52660 0.56259 0.37632 26 27 28 29 30 V V V V V Eigenvalues -- 3.29698 3.58890 3.81722 3.81855 4.31489 1 1 N 1S 0.00005 -0.19243 -0.00103 0.00104 -0.43340 2 2S -0.00034 0.75415 0.00678 -0.00684 0.92908 3 2PX 0.01526 -0.00468 0.62092 -0.63059 -0.00201 4 2PY 0.01522 0.00000 0.62773 0.62383 0.00001 5 2PZ 0.00132 -0.43979 -0.00324 0.00326 0.39217 6 3S -0.00212 1.90015 0.01045 -0.01053 2.56446 7 3PX -0.26070 -0.00829 0.65972 -0.66806 -0.00040 8 3PY -0.26020 -0.00001 0.66695 0.66089 0.00000 9 3PZ 0.00198 -0.37989 -0.00204 0.00206 -0.18616 10 4XX -0.46590 -0.06778 -0.59349 -0.58337 -1.76898 11 4YY 0.46756 -0.06782 0.59122 0.58567 -1.76898 12 4ZZ -0.00308 -0.66787 -0.00362 0.00365 -1.35325 13 4XY -0.53998 0.00437 -0.67662 0.68232 0.00268 14 4XZ 0.40954 0.00765 -0.62017 0.62891 0.00090 15 4YZ 0.40876 0.00000 -0.62698 -0.62216 0.00000 16 2 H 1S 0.00740 -0.44306 -0.76363 -0.75154 0.43142 17 2S 0.11282 -0.42443 -0.43198 -0.42359 -0.38634 18 3PX 0.55978 0.00161 -0.05375 0.05247 -0.00013 19 3PY -0.08206 0.67590 0.78960 0.77526 -0.42528 20 3PZ -0.27501 -0.29111 -0.32972 -0.32275 0.24505 21 3 H 1S -0.00915 -0.44859 1.02865 -0.28020 0.42881 22 2S -0.15228 -0.42807 0.58097 -0.15768 -0.38568 23 3PX -0.19491 -0.59032 0.93130 -0.21388 0.36729 24 3PY 0.12253 -0.34175 0.51388 -0.20755 0.21213 25 3PZ 0.37201 -0.29262 0.44332 -0.12011 0.24405 26 4 H 1S 0.00298 -0.43755 -0.27434 1.04113 0.43404 27 2S 0.04202 -0.42081 -0.15545 0.58779 -0.38701 28 3PX 0.35539 0.58041 0.20958 -0.93941 -0.36932 29 3PY 0.67840 -0.33417 -0.20445 0.52127 0.21315 30 3PZ -0.10223 -0.28962 -0.11870 0.44799 0.24606 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.13773 0.41409 3 2PX -0.00006 0.00013 0.45619 4 2PY 0.00000 0.00000 -0.00009 0.45619 5 2PZ -0.04228 0.09440 -0.00013 0.00000 0.62821 6 3S -0.20626 0.42484 -0.00007 0.00000 0.25764 7 3PX 0.00000 0.00002 0.22593 0.00010 0.00002 8 3PY 0.00000 0.00000 0.00010 0.22593 0.00000 9 3PZ -0.04571 0.10384 0.00002 0.00000 0.49649 10 4XX -0.00523 -0.00470 -0.00003 -0.01348 0.00579 11 4YY -0.00523 -0.00470 -0.00001 0.01348 0.00579 12 4ZZ 0.00061 -0.01807 0.00001 0.00000 -0.03292 13 4XY 0.00000 -0.00001 -0.01557 -0.00001 0.00002 14 4XZ 0.00000 -0.00001 -0.02890 0.00002 0.00002 15 4YZ 0.00000 0.00000 0.00002 -0.02890 0.00000 16 2 H 1S -0.04688 0.09351 -0.00015 0.25179 -0.09661 17 2S 0.00123 -0.00398 0.00000 0.17236 -0.06636 18 3PX -0.00001 0.00002 0.01099 0.00002 -0.00001 19 3PY 0.00699 -0.01334 0.00001 -0.00952 0.00980 20 3PZ -0.00436 0.00900 0.00000 0.00754 0.01400 21 3 H 1S -0.04678 0.09332 -0.21805 -0.12580 -0.09643 22 2S 0.00124 -0.00399 -0.14948 -0.08630 -0.06635 23 3PX -0.00605 0.01155 -0.00441 -0.00888 -0.00848 24 3PY -0.00349 0.00666 -0.00888 0.00586 -0.00489 25 3PZ -0.00435 0.00899 -0.00652 -0.00376 0.01400 26 4 H 1S -0.04697 0.09370 0.21807 -0.12599 -0.09679 27 2S 0.00123 -0.00397 0.14906 -0.08606 -0.06636 28 3PX 0.00605 -0.01155 -0.00437 0.00888 0.00849 29 3PY -0.00350 0.00668 0.00889 0.00587 -0.00491 30 3PZ -0.00436 0.00901 0.00654 -0.00378 0.01401 6 7 8 9 10 6 3S 0.53541 7 3PX -0.00006 0.12472 8 3PY 0.00000 0.00013 0.12472 9 3PZ 0.25956 0.00007 0.00000 0.44648 10 4XX 0.00003 -0.00002 -0.00549 0.00731 0.00557 11 4YY 0.00003 0.00000 0.00549 0.00731 -0.00123 12 4ZZ -0.02231 0.00000 0.00000 -0.02849 -0.00195 13 4XY 0.00000 -0.00633 -0.00001 0.00001 0.00000 14 4XZ 0.00001 -0.01390 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01390 0.00000 0.00094 16 2 H 1S 0.07113 -0.00002 0.13328 -0.07327 -0.00972 17 2S -0.02130 0.00005 0.09357 -0.05764 -0.00610 18 3PX 0.00001 0.00623 0.00001 0.00000 0.00000 19 3PY -0.01049 0.00001 -0.00499 0.00727 0.00056 20 3PZ 0.01276 0.00000 0.00415 0.01316 -0.00007 21 3 H 1S 0.07107 -0.11550 -0.06667 -0.07319 0.00312 22 2S -0.02126 -0.08120 -0.04691 -0.05769 0.00263 23 3PX 0.00909 -0.00220 -0.00486 -0.00629 -0.00031 24 3PY 0.00524 -0.00485 0.00342 -0.00363 -0.00009 25 3PZ 0.01276 -0.00359 -0.00207 0.01316 0.00042 26 4 H 1S 0.07119 0.11536 -0.06661 -0.07334 0.00309 27 2S -0.02135 0.08088 -0.04666 -0.05760 0.00260 28 3PX -0.00908 -0.00217 0.00485 0.00630 0.00031 29 3PY 0.00525 0.00486 0.00343 -0.00364 -0.00010 30 3PZ 0.01277 0.00360 -0.00208 0.01317 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00738 0.00171 -0.00001 0.00002 -0.01779 17 2S 0.00552 0.00317 -0.00001 0.00000 -0.01267 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00544 0.00170 0.00855 0.01540 0.00888 22 2S -0.00320 0.00316 0.00582 0.01099 0.00634 23 3PX -0.00038 0.00016 0.00017 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00545 0.00172 -0.00855 -0.01541 0.00890 27 2S -0.00319 0.00317 -0.00580 -0.01096 0.00633 28 3PX 0.00038 -0.00017 0.00016 0.00023 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22132 17 2S 0.12804 0.09166 18 3PX 0.00001 0.00001 0.00104 19 3PY -0.01270 -0.00456 0.00000 0.00171 20 3PZ 0.00434 0.00104 0.00000 -0.00017 0.00141 21 3 H 1S -0.02710 -0.04038 -0.00551 -0.00314 -0.00235 22 2S -0.04040 -0.03180 -0.00390 0.00033 -0.00275 23 3PX -0.00003 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00634 0.00320 -0.00018 -0.00050 0.00010 25 3PZ -0.00235 -0.00274 -0.00013 0.00004 0.00033 26 4 H 1S -0.02718 -0.04037 0.00551 -0.00314 -0.00236 27 2S -0.04035 -0.03167 0.00389 0.00034 -0.00274 28 3PX 0.00003 0.00223 -0.00013 0.00045 0.00010 29 3PY 0.00634 0.00321 0.00019 -0.00050 0.00010 30 3PZ -0.00236 -0.00275 0.00013 0.00004 0.00033 21 22 23 24 25 21 3 H 1S 0.22118 22 2S 0.12822 0.09192 23 3PX 0.01100 0.00396 0.00154 24 3PY 0.00634 0.00228 0.00029 0.00121 25 3PZ 0.00433 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02714 -0.04039 0.00547 -0.00320 -0.00236 27 2S -0.04035 -0.03173 0.00165 -0.00353 -0.00274 28 3PX -0.00548 -0.00167 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00355 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22146 27 2S 0.12786 0.09139 28 3PX -0.01100 -0.00393 0.00154 29 3PY 0.00636 0.00228 -0.00029 0.00121 30 3PZ 0.00435 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.03061 0.41409 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00000 0.00000 0.00000 0.45619 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62821 6 3S -0.03545 0.32947 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25783 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00162 0.02440 0.00000 0.07584 0.01226 17 2S 0.00010 -0.00169 0.00000 0.03095 0.00502 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00397 0.00000 0.00289 0.00187 20 3PZ -0.00009 0.00113 0.00000 0.00144 0.00096 21 3 H 1S -0.00161 0.02430 0.05681 0.01890 0.01221 22 2S 0.00010 -0.00169 0.02326 0.00774 0.00502 23 3PX -0.00026 0.00297 0.00084 0.00174 0.00140 24 3PY -0.00008 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00112 0.00108 0.00036 0.00096 26 4 H 1S -0.00163 0.02450 0.05694 0.01902 0.01231 27 2S 0.00010 -0.00168 0.02317 0.00773 0.00503 28 3PX -0.00026 0.00298 0.00083 0.00175 0.00141 29 3PY -0.00009 0.00100 0.00175 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00097 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.12472 9 3PZ 0.00000 0.00000 0.00000 0.44648 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02898 0.00000 0.06802 0.01576 -0.00141 17 2S -0.01501 0.00000 0.04631 0.01202 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02893 0.05107 0.01700 0.01573 0.00119 22 2S -0.01497 0.03483 0.01160 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02904 0.05097 0.01701 0.01579 0.00117 27 2S -0.01505 0.03464 0.01155 0.01202 0.00111 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00339 0.00034 0.00000 0.00000 0.00408 17 2S 0.00245 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00121 0.00034 0.00201 0.00305 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00035 0.00202 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22132 17 2S 0.08429 0.09166 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 22 2S -0.00779 -0.01496 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 27 2S -0.00778 -0.01489 0.00023 -0.00004 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22118 22 2S 0.08441 0.09192 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01492 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22146 27 2S 0.08417 0.09139 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77889 3 2PX 0.74266 4 2PY 0.74266 5 2PZ 0.94639 6 3S 0.86582 7 3PX 0.41671 8 3PY 0.41671 9 3PZ 0.79779 10 4XX 0.00212 11 4YY 0.00212 12 4ZZ -0.01568 13 4XY 0.00932 14 4XZ 0.01408 15 4YZ 0.01408 16 2 H 1S 0.51863 17 2S 0.21060 18 3PX 0.00507 19 3PY 0.01341 20 3PZ 0.00918 21 3 H 1S 0.51830 22 2S 0.21115 23 3PX 0.01132 24 3PY 0.00714 25 3PZ 0.00916 26 4 H 1S 0.51897 27 2S 0.21005 28 3PX 0.01133 29 3PY 0.00717 30 3PZ 0.00920 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732501 0.332272 0.332129 0.332415 2 H 0.332272 0.485728 -0.030587 -0.030519 3 H 0.332129 -0.030587 0.486086 -0.030553 4 H 0.332415 -0.030519 -0.030553 0.485370 Mulliken charges: 1 1 N -0.729317 2 H 0.243106 3 H 0.242924 4 H 0.243287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 0.0000 Z= -1.8637 Tot= 1.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2009 YY= -6.2009 ZZ= -8.8030 XY= -0.0016 XZ= -0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8674 YY= 0.8674 ZZ= -1.7347 XY= -0.0016 XZ= -0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0136 YYY= 0.7867 ZZZ= -1.6839 XYY= -0.0045 XXY= -0.7867 XXZ= -0.8840 XZZ= -0.0059 YZZ= 0.0000 YYZ= -0.8840 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6733 YYYY= -9.6733 ZZZZ= -9.8282 XXXY= -0.0024 XXXZ= -0.0033 YYYX= -0.0033 YYYZ= -0.3159 ZZZX= -0.0041 ZZZY= 0.0000 XXYY= -3.2244 XXZZ= -3.2885 YYZZ= -3.2885 XXYZ= 0.3159 YYXZ= -0.0011 ZZXY= -0.0010 N-N= 1.194030448810D+01 E-N=-1.557565175847D+02 KE= 5.629422460950D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540062 22.082701 2 O -1.136370 1.776667 3 O -0.618888 1.290624 4 O -0.618205 1.289681 5 O -0.423189 1.585245 6 V 0.220680 0.884727 7 V 0.321852 0.872550 8 V 0.322112 0.871690 9 V 0.892400 1.656804 10 V 0.892613 1.656608 11 V 0.962319 2.673080 12 V 1.155475 2.990724 13 V 1.156080 2.984830 14 V 1.157263 2.700401 15 V 1.357335 2.031972 16 V 1.689992 2.414035 17 V 1.690403 2.414438 18 V 2.131050 2.880005 19 V 2.400494 2.926048 20 V 2.559168 3.208844 21 V 2.559505 3.207483 22 V 2.681414 3.450181 23 V 2.683221 3.453808 24 V 3.122840 3.738337 25 V 3.296468 3.937377 26 V 3.296977 3.937729 27 V 3.588898 5.748621 28 V 3.817216 5.457611 29 V 3.818550 5.464937 30 V 4.314886 8.929753 Total kinetic energy from orbitals= 5.604983701752D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51141 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35072 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35072 8 N 1 py Ryd( 3p) 0.00710 9 N 1 pz Val( 2p) 1.80676 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63082 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63084 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63080 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09160 1.99968 6.01961 0.07231 8.09160 H 2 0.36387 0.00000 0.63082 0.00531 0.63613 H 3 0.36385 0.00000 0.63084 0.00531 0.63615 H 4 0.36388 0.00000 0.63080 0.00532 0.63612 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86791 0.13209 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86823 ( 98.353% of 8) ================== ============================ Total Lewis 9.86791 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06437 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13209 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96696) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 -0.0005 0.0000 0.8147 0.0258 -0.2898 0.0064 -0.0001 0.0000 -0.0417 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96692) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.88%)p 3.01( 74.90%)d 0.01( 0.23%) 0.0003 0.4987 0.0044 0.0026 -0.7060 -0.0222 -0.4074 -0.0128 -0.2895 0.0064 0.0195 0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96701) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.98%)p 2.99( 74.79%)d 0.01( 0.23%) 0.0003 0.4998 0.0045 0.0026 0.7051 0.0224 -0.4074 -0.0130 -0.2901 0.0063 -0.0195 -0.0361 0.0209 0.0112 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0178 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.15%)p 2.97( 74.73%)d 0.00( 0.12%) 0.0002 0.5014 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8630 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0168 0.2794 -0.0058 0.0001 -0.0002 0.0000 0.0000 0.0526 0.9539 0.0001 0.0001 0.0000 0.0000 0.0946 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0499 0.8409 0.0000 0.0000 -0.0004 0.0006 -0.1816 -0.5074 0.0000 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 -0.0002 0.0017 0.0001 -0.0499 0.8409 0.0001 -0.0001 0.0001 -0.0003 -0.5074 -0.1816 0.0006 -0.0004 -0.0004 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0001 -0.0001 -0.0343 0.1033 0.0000 0.0003 0.0000 0.0001 0.4852 -0.8676 -0.0005 -0.0009 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0343 -0.1033 0.0000 0.0000 0.0009 0.0005 0.8676 -0.4852 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 -0.0009 0.0000 0.0000 -0.0194 -0.0284 0.0005 0.0002 0.0000 0.0000 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0265 0.5303 0.0000 0.0000 0.0003 -0.0007 0.4601 0.7116 0.0000 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.80%) 0.0000 0.0000 0.0030 -0.0004 -0.0265 -0.5303 0.0000 -0.0002 0.0000 -0.0010 -0.7116 -0.4601 0.0007 -0.0003 0.0014 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0006 0.0000 0.0000 0.0057 -0.2911 0.0031 0.0019 0.0000 0.0000 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 -0.0001 0.0000 0.0000 0.0089 -0.0438 0.0004 0.0001 0.0000 0.0000 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.0001 0.2133 -0.1426 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 0.0006 0.4256 0.9040 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -1.0000 -0.0002 0.0008 19. (0.00019) RY*( 4) H 2 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.0006 -0.8792 0.4029 20. (0.00299) RY*( 1) H 3 s( 93.40%)p 0.07( 6.60%) 0.0086 0.9664 -0.1849 -0.1068 -0.1428 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 -0.3682 -0.2129 0.9042 22. (0.00081) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4999 0.8661 0.0004 23. (0.00019) RY*( 4) H 3 s( 6.49%)p14.41( 93.51%) -0.0206 0.2539 0.7616 0.4394 0.4026 24. (0.00299) RY*( 1) H 4 s( 93.44%)p 0.07( 6.56%) 0.0086 0.9666 0.1845 -0.1064 -0.1423 25. (0.00104) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.3690 -0.2127 0.9039 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5001 -0.8660 0.0004 27. (0.00019) RY*( 4) H 4 s( 6.46%)p14.49( 93.54%) -0.0205 0.2533 -0.7612 0.4398 0.4032 28. (0.02146) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 0.0005 0.0000 -0.8147 -0.0258 0.2898 -0.0064 0.0001 0.0000 0.0417 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02151) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.88%)p 3.01( 74.90%)d 0.01( 0.23%) -0.0003 -0.4987 -0.0044 -0.0026 0.7060 0.0222 0.4074 0.0128 0.2895 -0.0064 -0.0195 -0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02140) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.98%)p 2.99( 74.79%)d 0.01( 0.23%) -0.0003 -0.4998 -0.0045 -0.0026 -0.7051 -0.0224 0.4074 0.0130 0.2901 -0.0063 0.0195 0.0361 -0.0209 -0.0112 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0178 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.1 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96696 2. BD ( 1) N 1 - H 3 1.96692 3. BD ( 1) N 1 - H 4 1.96701 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00081 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02146 29. BD*( 1) N 1 - H 3 0.02151 30. BD*( 1) N 1 - H 4 0.02140 ------------------------------- Total Lewis 9.86791 ( 98.6791%) Valence non-Lewis 0.06437 ( 0.6437%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001252906 0.000002392 -0.000004210 2 1 0.000119140 -0.000012705 0.000002075 3 1 0.000576386 0.000263663 0.000305877 4 1 0.000557381 -0.000253350 -0.000303742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252906 RMS 0.000460668 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403044932 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.001323 0.000000 Rot= 1.000000 0.000253 0.000000 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950363298 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135423970D-02 E2= -0.2107336058D-01 alpha-beta T2 = 0.4165006496D-01 E2= -0.1460275432D+00 beta-beta T2 = 0.6135423970D-02 E2= -0.2107336058D-01 ANorm= 0.1026606503D+01 E2 = -0.1881742643D+00 EUMP2 = -0.56383210594100D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311424D-02 E3= -0.12765780D-01 EUMP3= -0.56395976374D+02 E4(DQ)= -0.15496752D-02 UMP4(DQ)= -0.56397526050D+02 E4(SDQ)= -0.21378501D-02 UMP4(SDQ)= -0.56398114224D+02 DE(Corr)= -0.19858777 E(Corr)= -56.393624100 NORM(A)= 0.10302039D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224262 E(CORR)= -56.397278949 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326964 E(CORR)= -56.398305970 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349518 E(CORR)= -56.398531507 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350888 E(CORR)= -56.398545212 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350908 E(CORR)= -56.398545413 Delta=-2.01D-07 NORM(A)= 0.10323716D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398545417 Delta=-4.10D-09 NORM(A)= 0.10323722D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350919 E(CORR)= -56.398545525 Delta=-1.08D-07 NORM(A)= 0.10323722D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350915 E(CORR)= -56.398545482 Delta= 4.25D-08 NORM(A)= 0.10323722D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350912 E(CORR)= -56.398545453 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545441 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545438 Delta= 3.21D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395151466D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011519D+00 E(Z)= -0.56395151523D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011511D+00 E(Z)= -0.56395151437D+02 NORM(A)= 0.10323722D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395151474D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011519D+00 E(Z)= -0.56395151523D+02 NORM(A)= 0.10311391D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966546D+00 E(Z)= -0.56394701788D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966544D+00 E(Z)= -0.56394701766D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701749D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966541D+00 E(Z)= -0.56394701740D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701746D+02 NORM(A)= 0.10311388D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-09 Max=1.38D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.96D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.02D-11 Max=2.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 Alpha virt. eigenvalues -- 0.96232 1.15556 1.15596 1.15730 1.35733 Alpha virt. eigenvalues -- 1.68999 1.69040 2.13105 2.40049 2.55917 Alpha virt. eigenvalues -- 2.55950 2.68142 2.68322 3.12284 3.29647 Alpha virt. eigenvalues -- 3.29698 3.58890 3.81721 3.81856 4.31489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 1 1 N 1S 0.99506 -0.19859 0.00004 0.00000 -0.06607 2 2S 0.02464 0.40879 -0.00006 0.00000 0.15215 3 2PX 0.00000 0.00000 0.00000 0.46511 0.00000 4 2PY 0.00000 0.00020 0.46524 0.00000 0.00020 5 2PZ -0.00176 -0.08209 -0.00036 0.00000 0.55028 6 3S -0.00163 0.41845 -0.00038 0.00000 0.29451 7 3PX 0.00000 0.00000 0.00000 0.25817 0.00000 8 3PY 0.00000 0.00001 0.25788 0.00000 0.00020 9 3PZ 0.00084 -0.04125 -0.00015 0.00000 0.47172 10 4XX -0.00310 -0.00130 -0.01620 0.00000 0.00599 11 4YY -0.00310 -0.00126 0.01615 0.00000 0.00598 12 4ZZ -0.00313 -0.00412 0.00003 0.00000 -0.02825 13 4XY 0.00000 0.00000 0.00000 -0.01872 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03253 0.00000 15 4YZ 0.00000 -0.00001 -0.03256 0.00000 -0.00001 16 2 H 1S 0.00004 0.14409 0.28050 0.00000 -0.06834 17 2S 0.00050 0.01809 0.18857 0.00000 -0.05535 18 3PX 0.00000 0.00000 0.00000 0.01166 0.00000 19 3PY 0.00033 -0.01878 -0.01281 0.00000 0.00732 20 3PZ -0.00014 0.00593 0.00903 0.00000 0.01335 21 3 H 1S 0.00004 0.14363 -0.14035 -0.24283 -0.06838 22 2S 0.00049 0.01812 -0.09451 -0.16380 -0.05553 23 3PX -0.00029 0.01624 -0.01061 -0.00670 -0.00634 24 3PY -0.00017 0.00940 0.00550 -0.01061 -0.00365 25 3PZ -0.00013 0.00591 -0.00452 -0.00780 0.01334 26 4 H 1S 0.00004 0.14363 -0.14035 0.24283 -0.06838 27 2S 0.00049 0.01812 -0.09451 0.16380 -0.05553 28 3PX 0.00029 -0.01624 0.01061 -0.00670 0.00634 29 3PY -0.00017 0.00940 0.00550 0.01061 -0.00365 30 3PZ -0.00013 0.00591 -0.00452 0.00780 0.01334 6 7 8 9 10 V V V V V Eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 1 1 N 1S -0.12479 0.00000 0.00020 0.00000 -0.00012 2 2S 0.09785 0.00000 -0.00009 0.00000 -0.00066 3 2PX 0.00000 0.33624 0.00000 -0.34973 0.00000 4 2PY -0.00082 0.00000 -0.33605 0.00000 -0.35020 5 2PZ -0.15101 0.00000 0.00023 0.00000 0.00194 6 3S 1.97546 0.00000 -0.00541 0.00000 0.00427 7 3PX 0.00000 1.12371 0.00000 1.12033 0.00000 8 3PY -0.00187 0.00000 -1.12532 0.00000 1.12527 9 3PZ -0.51647 0.00000 0.00134 0.00000 -0.00352 10 4XX -0.04033 0.00000 0.00450 0.00000 0.11384 11 4YY -0.04030 0.00000 -0.00437 0.00000 -0.11389 12 4ZZ -0.03862 0.00000 0.00009 0.00000 -0.00007 13 4XY 0.00000 -0.00498 0.00000 0.13186 0.00000 14 4XZ 0.00000 -0.02250 0.00000 0.08527 0.00000 15 4YZ 0.00004 0.00000 0.02260 0.00000 0.08530 16 2 H 1S -0.02678 0.00000 0.05028 0.00000 -0.77291 17 2S -0.97505 0.00000 1.78322 0.00000 0.10579 18 3PX 0.00000 0.00384 0.00000 0.04776 0.00000 19 3PY 0.00054 0.00000 -0.01345 0.00000 0.00816 20 3PZ 0.00086 0.00000 0.00162 0.00000 0.01448 21 3 H 1S -0.02703 0.04400 -0.02521 0.66957 0.38596 22 2S -0.97649 1.53990 -0.88841 -0.09762 -0.05474 23 3PX -0.00050 0.01094 -0.00414 0.01807 -0.01717 24 3PY -0.00030 0.00413 -0.00617 -0.01715 0.03803 25 3PZ 0.00086 0.00137 -0.00080 -0.01247 -0.00726 26 4 H 1S -0.02703 -0.04400 -0.02521 -0.66957 0.38596 27 2S -0.97649 -1.53990 -0.88841 0.09762 -0.05474 28 3PX 0.00050 0.01094 0.00414 0.01807 0.01717 29 3PY -0.00030 -0.00413 -0.00617 0.01715 0.03803 30 3PZ 0.00086 -0.00137 -0.00080 0.01247 -0.00726 11 12 13 14 15 V V V V V Eigenvalues -- 0.96232 1.15556 1.15596 1.15730 1.35733 1 1 N 1S 0.00781 0.00000 -0.02530 -0.05834 -0.08876 2 2S -0.21659 0.00000 0.28567 0.65383 -1.46653 3 2PX 0.00000 -0.89496 0.00000 0.00000 0.00000 4 2PY -0.00129 0.00000 -0.81984 0.35712 0.00010 5 2PZ -0.95121 0.00000 -0.06781 -0.15615 0.18758 6 3S 0.08562 0.00000 -0.47049 -1.07770 3.96872 7 3PX 0.00000 1.48339 0.00000 0.00000 0.00000 8 3PY 0.00284 0.00000 1.35972 -0.59252 -0.00032 9 3PZ 1.10808 0.00000 0.02507 0.05833 -0.78117 10 4XX -0.10279 0.00000 -0.18163 0.01594 -0.39608 11 4YY -0.10354 0.00000 0.13574 -0.12357 -0.39601 12 4ZZ -0.07373 0.00000 0.09703 0.22273 -0.06996 13 4XY 0.00000 -0.19972 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.14806 0.00000 0.00000 0.00000 15 4YZ 0.00026 0.00000 -0.13658 0.05963 -0.00041 16 2 H 1S 0.06180 0.00000 0.15564 -0.73940 -0.32764 17 2S 0.10817 0.00000 -1.10908 1.12332 -0.76509 18 3PX 0.00000 -0.05017 0.00000 0.00000 0.00000 19 3PY -0.05607 0.00000 0.11407 -0.19467 -0.01828 20 3PZ 0.00325 0.00000 -0.09025 0.03124 -0.08291 21 3 H 1S 0.06375 -0.37916 -0.44704 -0.47750 -0.32953 22 2S 0.10813 1.26832 0.90642 0.24518 -0.76101 23 3PX 0.04840 0.12367 0.13784 0.06501 0.01564 24 3PY 0.02810 0.10048 0.03379 0.05768 0.00906 25 3PZ 0.00336 0.08207 0.04058 -0.02592 -0.08275 26 4 H 1S 0.06375 0.37916 -0.44704 -0.47750 -0.32953 27 2S 0.10813 -1.26832 0.90642 0.24518 -0.76101 28 3PX -0.04840 0.12367 -0.13784 -0.06501 -0.01564 29 3PY 0.02810 -0.10048 0.03379 0.05768 0.00906 30 3PZ 0.00336 -0.08207 0.04058 -0.02592 -0.08275 16 17 18 19 20 V V V V V Eigenvalues -- 1.68999 1.69040 2.13105 2.40049 2.55917 1 1 N 1S -0.00005 0.00000 -0.07033 0.00000 0.00000 2 2S -0.00034 0.00000 -0.61005 0.00000 0.00000 3 2PX 0.00000 0.02736 0.00000 0.00023 -0.13396 4 2PY 0.02703 0.00000 0.00079 0.00000 0.00000 5 2PZ -0.00019 0.00000 0.01087 0.00000 0.00000 6 3S 0.00116 0.00000 1.88973 0.00000 0.00000 7 3PX 0.00000 0.13570 0.00000 -0.00209 0.68581 8 3PY 0.13616 0.00000 -0.00076 0.00000 0.00000 9 3PZ 0.00004 0.00000 -0.66520 0.00000 0.00000 10 4XX -0.34930 0.00000 0.24123 0.00000 0.00000 11 4YY 0.34835 0.00000 0.24076 0.00000 0.00000 12 4ZZ 0.00060 0.00000 -0.87686 0.00000 0.00000 13 4XY 0.00000 -0.40195 0.00000 0.00212 -0.39140 14 4XZ 0.00000 0.51678 0.00000 0.00157 -0.15776 15 4YZ 0.51584 0.00000 0.00035 0.00000 0.00000 16 2 H 1S -0.07278 0.00000 -0.47801 0.00000 0.00000 17 2S -0.01608 0.00000 -0.26510 0.00000 0.00000 18 3PX 0.00000 -0.27874 0.00000 0.58821 -0.38478 19 3PY 0.10002 0.00000 0.00033 0.00000 0.00000 20 3PZ 0.27489 0.00000 0.23869 0.00000 0.00000 21 3 H 1S 0.03605 0.06285 -0.47877 -0.00212 0.41576 22 2S 0.00781 0.01351 -0.26366 0.00021 0.03271 23 3PX 0.16463 0.00538 0.00055 -0.29304 -0.44829 24 3PY -0.18411 0.16392 -0.00004 0.50961 -0.03321 25 3PZ -0.13794 -0.23881 0.23829 -0.00091 0.35766 26 4 H 1S 0.03605 -0.06285 -0.47877 0.00212 -0.41576 27 2S 0.00781 -0.01351 -0.26366 -0.00021 -0.03271 28 3PX -0.16463 0.00538 -0.00055 -0.29304 -0.44829 29 3PY -0.18411 -0.16392 -0.00004 -0.50961 0.03321 30 3PZ -0.13794 0.23881 0.23829 0.00091 -0.35766 21 22 23 24 25 V V V V V Eigenvalues -- 2.55950 2.68142 2.68322 3.12284 3.29647 1 1 N 1S -0.00026 0.00000 0.00031 0.00311 0.00007 2 2S -0.00051 0.00000 0.00049 -0.14333 -0.00048 3 2PX 0.00000 0.20787 0.00000 0.00000 0.00000 4 2PY -0.13294 0.00000 0.20834 0.00015 0.02347 5 2PZ 0.00016 0.00000 0.00055 -0.11419 0.00187 6 3S 0.00398 0.00000 -0.00392 0.37419 -0.00302 7 3PX 0.00000 -0.03167 0.00000 0.00000 0.00000 8 3PY 0.68850 0.00000 -0.03549 -0.00245 -0.36746 9 3PZ -0.00176 0.00000 0.00116 -0.48632 0.00281 10 4XX -0.33732 0.00000 0.39097 -0.30444 -0.66013 11 4YY 0.33725 0.00000 -0.39062 -0.29866 0.66249 12 4ZZ -0.00055 0.00000 0.00070 0.77654 -0.00437 13 4XY 0.00000 0.44869 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.61133 0.00000 0.00000 0.00000 15 4YZ -0.15588 0.00000 0.61270 0.00316 0.57804 16 2 H 1S -0.48021 0.00000 0.39882 -0.06511 0.01038 17 2S -0.04175 0.00000 -0.25158 -0.11594 0.15891 18 3PX 0.00000 -0.26543 0.00000 0.00000 0.00000 19 3PY -0.46638 0.00000 0.09804 0.30382 -0.11616 20 3PZ -0.41509 0.00000 -0.54525 0.56242 -0.39036 21 3 H 1S 0.23874 -0.34204 -0.19781 -0.06561 -0.00432 22 2S 0.01978 0.21881 0.12670 -0.11661 -0.07764 23 3PX -0.03405 0.00665 0.15701 -0.26446 -0.38903 24 3PY -0.40794 0.15522 -0.17249 -0.14851 0.56609 25 3PZ 0.20864 0.47388 0.27254 0.56431 0.19147 26 4 H 1S 0.23874 0.34204 -0.19781 -0.06561 -0.00432 27 2S 0.01978 -0.21881 0.12670 -0.11661 -0.07764 28 3PX 0.03405 0.00665 -0.15701 0.26446 0.38903 29 3PY -0.40794 -0.15522 -0.17249 -0.14851 0.56609 30 3PZ 0.20864 -0.47388 0.27254 0.56431 0.19147 26 27 28 29 30 V V V V V Eigenvalues -- 3.29698 3.58890 3.81721 3.81856 4.31489 1 1 N 1S 0.00000 -0.19243 0.00000 -0.00146 -0.43340 2 2S 0.00000 0.75415 0.00000 0.00962 0.92908 3 2PX 0.02155 0.00000 -0.88295 0.00000 0.00000 4 2PY 0.00000 -0.00467 0.00000 0.88702 -0.00202 5 2PZ 0.00000 -0.43979 0.00000 -0.00459 0.39217 6 3S 0.00000 1.90015 0.00000 0.01481 2.56446 7 3PX -0.36834 0.00000 -0.93813 0.00000 0.00000 8 3PY 0.00000 -0.00828 0.00000 0.93971 -0.00040 9 3PZ 0.00000 -0.37989 0.00000 -0.00290 -0.18616 10 4XX 0.00000 -0.06403 0.00000 -0.83278 -1.76666 11 4YY 0.00000 -0.07156 0.00000 0.82954 -1.77130 12 4ZZ 0.00000 -0.66787 0.00000 -0.00513 -1.35325 13 4XY -0.76291 0.00000 0.96212 0.00000 0.00000 14 4XZ 0.57863 0.00000 0.88189 0.00000 0.00000 15 4YZ 0.00000 0.00765 0.00000 -0.88464 0.00091 16 2 H 1S 0.00000 -0.43669 0.00000 -1.07748 0.43445 17 2S 0.00000 -0.42025 0.00000 -0.60846 -0.38711 18 3PX 0.79265 0.00000 0.07446 0.00000 0.00000 19 3PY 0.00000 0.66878 0.00000 1.11171 -0.42660 20 3PZ 0.00000 -0.28939 0.00000 -0.46377 0.24622 21 3 H 1S -0.00857 -0.44625 -0.92642 0.53213 0.42991 22 2S -0.13726 -0.42653 -0.52359 0.29964 -0.38596 23 3PX 0.11249 -0.58914 -0.81017 0.50772 0.36779 24 3PY -0.39117 -0.33853 -0.51243 0.21836 0.21222 25 3PZ 0.33501 -0.29198 -0.39959 0.22827 0.24447 26 4 H 1S 0.00857 -0.44625 0.92642 0.53213 0.42991 27 2S 0.13726 -0.42653 0.52359 0.29964 -0.38596 28 3PX 0.11249 0.58914 -0.81017 -0.50772 -0.36779 29 3PY 0.39117 -0.33853 0.51243 0.21836 0.21222 30 3PZ -0.33501 -0.29198 0.39959 0.22827 0.24447 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.13773 0.41409 3 2PX 0.00000 0.00000 0.45610 4 2PY -0.00006 0.00013 0.00000 0.45628 5 2PZ -0.04228 0.09440 0.00000 -0.00013 0.62821 6 3S -0.20626 0.42484 0.00000 -0.00007 0.25764 7 3PX 0.00000 0.00000 0.22603 0.00000 0.00000 8 3PY 0.00000 0.00002 0.00000 0.22582 0.00002 9 3PZ -0.04571 0.10384 0.00000 0.00002 0.49649 10 4XX -0.00523 -0.00472 0.00000 -0.01349 0.00581 11 4YY -0.00523 -0.00469 0.00000 0.01346 0.00577 12 4ZZ 0.00061 -0.01807 0.00000 0.00001 -0.03292 13 4XY 0.00000 0.00000 -0.01558 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02888 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00000 -0.02891 0.00002 16 2 H 1S -0.04699 0.09373 0.00000 0.25186 -0.09682 17 2S 0.00123 -0.00397 0.00000 0.17208 -0.06637 18 3PX 0.00000 0.00000 0.01100 0.00000 0.00000 19 3PY 0.00699 -0.01335 0.00000 -0.00951 0.00981 20 3PZ -0.00436 0.00901 0.00000 0.00755 0.01401 21 3 H 1S -0.04682 0.09340 -0.21797 -0.12599 -0.09651 22 2S 0.00123 -0.00398 -0.14939 -0.08625 -0.06635 23 3PX -0.00605 0.01154 -0.00439 -0.00889 -0.00848 24 3PY -0.00350 0.00668 -0.00890 0.00585 -0.00490 25 3PZ -0.00435 0.00899 -0.00652 -0.00377 0.01400 26 4 H 1S -0.04682 0.09340 0.21797 -0.12599 -0.09651 27 2S 0.00123 -0.00398 0.14939 -0.08625 -0.06635 28 3PX 0.00605 -0.01154 -0.00439 0.00889 0.00848 29 3PY -0.00350 0.00668 0.00890 0.00585 -0.00490 30 3PZ -0.00435 0.00899 0.00652 -0.00377 0.01400 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12485 8 3PY -0.00006 0.00000 0.12459 9 3PZ 0.25956 0.00000 0.00007 0.44648 10 4XX 0.00003 0.00000 -0.00548 0.00732 0.00557 11 4YY 0.00003 0.00000 0.00547 0.00730 -0.00123 12 4ZZ -0.02231 0.00000 0.00000 -0.02849 -0.00195 13 4XY 0.00000 -0.00635 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01390 0.00000 0.00000 0.00000 15 4YZ 0.00001 0.00000 -0.01390 0.00000 0.00094 16 2 H 1S 0.07120 0.00000 0.13320 -0.07335 -0.00973 17 2S -0.02135 0.00000 0.09334 -0.05759 -0.00609 18 3PX 0.00000 0.00624 0.00000 0.00000 0.00000 19 3PY -0.01049 0.00000 -0.00497 0.00728 0.00056 20 3PZ 0.01277 0.00000 0.00415 0.01317 -0.00007 21 3 H 1S 0.07110 -0.11546 -0.06668 -0.07322 0.00310 22 2S -0.02128 -0.08116 -0.04680 -0.05767 0.00261 23 3PX 0.00908 -0.00218 -0.00486 -0.00629 -0.00031 24 3PY 0.00525 -0.00486 0.00341 -0.00363 -0.00010 25 3PZ 0.01276 -0.00359 -0.00207 0.01316 0.00042 26 4 H 1S 0.07110 0.11546 -0.06668 -0.07322 0.00310 27 2S -0.02128 0.08116 -0.04680 -0.05767 0.00261 28 3PX -0.00908 -0.00218 0.00486 0.00629 0.00031 29 3PY 0.00525 0.00486 0.00341 -0.00363 -0.00010 30 3PZ 0.01276 0.00359 -0.00207 0.01316 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00736 0.00172 0.00000 0.00000 -0.01780 17 2S 0.00551 0.00317 0.00000 0.00000 -0.01266 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00024 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00543 0.00171 0.00855 0.01539 0.00890 22 2S -0.00319 0.00317 0.00582 0.01098 0.00634 23 3PX -0.00038 0.00016 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00543 0.00171 -0.00855 -0.01539 0.00890 27 2S -0.00319 0.00317 -0.00582 -0.01098 0.00634 28 3PX 0.00038 -0.00016 0.00016 0.00024 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22149 17 2S 0.12784 0.09135 18 3PX 0.00000 0.00000 0.00104 19 3PY -0.01271 -0.00454 0.00000 0.00171 20 3PZ 0.00435 0.00104 0.00000 -0.00017 0.00141 21 3 H 1S -0.02716 -0.04035 -0.00551 -0.00315 -0.00236 22 2S -0.04038 -0.03169 -0.00390 0.00033 -0.00275 23 3PX -0.00003 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00634 0.00319 -0.00019 -0.00050 0.00010 25 3PZ -0.00236 -0.00274 -0.00013 0.00004 0.00033 26 4 H 1S -0.02716 -0.04035 0.00551 -0.00315 -0.00236 27 2S -0.04038 -0.03169 0.00390 0.00033 -0.00275 28 3PX 0.00003 0.00224 -0.00013 0.00045 0.00010 29 3PY 0.00634 0.00319 0.00019 -0.00050 0.00010 30 3PZ -0.00236 -0.00274 0.00013 0.00004 0.00033 21 22 23 24 25 21 3 H 1S 0.22124 22 2S 0.12815 0.09181 23 3PX 0.01099 0.00395 0.00154 24 3PY 0.00636 0.00229 0.00029 0.00121 25 3PZ 0.00433 0.00104 0.00014 0.00008 0.00141 26 4 H 1S -0.02710 -0.04039 0.00548 -0.00320 -0.00235 27 2S -0.04039 -0.03181 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00235 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22124 27 2S 0.12815 0.09181 28 3PX -0.01099 -0.00395 0.00154 29 3PY 0.00636 0.00229 -0.00029 0.00121 30 3PZ 0.00433 0.00104 -0.00014 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.03061 0.41409 3 2PX 0.00000 0.00000 0.45610 4 2PY 0.00000 0.00000 0.00000 0.45628 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62821 6 3S -0.03545 0.32947 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11738 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11727 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25783 10 4XX -0.00026 -0.00300 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00163 0.02451 0.00000 0.07598 0.01232 17 2S 0.00010 -0.00168 0.00000 0.03090 0.00503 18 3PX 0.00000 0.00000 0.00165 0.00000 0.00000 19 3PY -0.00034 0.00398 0.00000 0.00289 0.00188 20 3PZ -0.00009 0.00113 0.00000 0.00145 0.00097 21 3 H 1S -0.00162 0.02434 0.05678 0.01899 0.01223 22 2S 0.00010 -0.00169 0.02322 0.00776 0.00502 23 3PX -0.00026 0.00297 0.00084 0.00175 0.00140 24 3PY -0.00009 0.00099 0.00175 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02434 0.05678 0.01899 0.01223 27 2S 0.00010 -0.00169 0.02322 0.00776 0.00502 28 3PX -0.00026 0.00297 0.00084 0.00175 0.00140 29 3PY -0.00009 0.00099 0.00175 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12485 8 3PY 0.00000 0.00000 0.12459 9 3PZ 0.00000 0.00000 0.00000 0.44648 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02904 0.00000 0.06798 0.01579 -0.00141 17 2S -0.01505 0.00000 0.04617 0.01202 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02895 0.05100 0.01704 0.01574 0.00118 22 2S -0.01498 0.03477 0.01160 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00057 0.00062 -0.00004 24 3PY 0.00052 0.00057 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02895 0.05100 0.01704 0.01574 0.00118 27 2S -0.01498 0.03477 0.01160 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00057 0.00062 -0.00004 29 3PY 0.00052 0.00057 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00338 0.00035 0.00000 0.00000 0.00409 17 2S 0.00244 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00121 0.00034 0.00202 0.00305 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00121 0.00034 0.00202 0.00305 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22149 17 2S 0.08415 0.09135 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 22 2S -0.00779 -0.01491 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 27 2S -0.00779 -0.01491 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22124 22 2S 0.08436 0.09181 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00095 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00779 -0.01496 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22124 27 2S 0.08436 0.09181 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77889 3 2PX 0.74245 4 2PY 0.74288 5 2PZ 0.94639 6 3S 0.86582 7 3PX 0.41695 8 3PY 0.41646 9 3PZ 0.79779 10 4XX 0.00211 11 4YY 0.00213 12 4ZZ -0.01568 13 4XY 0.00933 14 4XZ 0.01406 15 4YZ 0.01409 16 2 H 1S 0.51902 17 2S 0.20996 18 3PX 0.00509 19 3PY 0.01342 20 3PZ 0.00920 21 3 H 1S 0.51844 22 2S 0.21091 23 3PX 0.01132 24 3PY 0.00716 25 3PZ 0.00917 26 4 H 1S 0.51844 27 2S 0.21091 28 3PX 0.01132 29 3PY 0.00716 30 3PZ 0.00917 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732501 0.332437 0.332190 0.332190 2 H 0.332437 0.485315 -0.030533 -0.030533 3 H 0.332190 -0.030533 0.485935 -0.030592 4 H 0.332190 -0.030533 -0.030592 0.485935 Mulliken charges: 1 1 N -0.729317 2 H 0.243315 3 H 0.243001 4 H 0.243001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0015 Z= -1.8637 Tot= 1.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2025 YY= -6.1993 ZZ= -8.8030 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8658 YY= 0.8690 ZZ= -1.7347 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7731 ZZZ= -1.6839 XYY= 0.0000 XXY= -0.7913 XXZ= -0.8839 XZZ= 0.0000 YZZ= -0.0059 YYZ= -0.8842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6794 YYYY= -9.6681 ZZZZ= -9.8282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3192 ZZZX= 0.0000 ZZZY= -0.0041 XXYY= -3.2240 XXZZ= -3.2894 YYZZ= -3.2875 XXYZ= 0.3148 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194030449324D+01 E-N=-1.557565175900D+02 KE= 5.629422459723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540062 22.082701 2 O -1.136370 1.776667 3 O -0.618888 1.290624 4 O -0.618205 1.289681 5 O -0.423189 1.585245 6 V 0.220680 0.884727 7 V 0.321852 0.872551 8 V 0.322112 0.871690 9 V 0.892401 1.656803 10 V 0.892613 1.656610 11 V 0.962319 2.673080 12 V 1.155557 3.009756 13 V 1.155964 2.953171 14 V 1.157297 2.713028 15 V 1.357335 2.031972 16 V 1.689992 2.414035 17 V 1.690403 2.414438 18 V 2.131050 2.880005 19 V 2.400494 2.926048 20 V 2.559169 3.208842 21 V 2.559505 3.207485 22 V 2.681415 3.450182 23 V 2.683220 3.453807 24 V 3.122840 3.738337 25 V 3.296468 3.937380 26 V 3.296976 3.937725 27 V 3.588898 5.748621 28 V 3.817209 5.457562 29 V 3.818557 5.464985 30 V 4.314886 8.929753 Total kinetic energy from orbitals= 5.604983702090D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51141 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35073 6 N 1 px Ryd( 3p) 0.00709 7 N 1 py Val( 2p) 1.35071 8 N 1 py Ryd( 3p) 0.00711 9 N 1 pz Val( 2p) 1.80676 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00511 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63080 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63083 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63083 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09160 1.99968 6.01961 0.07231 8.09160 H 2 0.36388 0.00000 0.63080 0.00532 0.63612 H 3 0.36386 0.00000 0.63083 0.00531 0.63614 H 4 0.36386 0.00000 0.63083 0.00531 0.63614 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86791 0.13209 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86823 ( 98.353% of 8) ================== ============================ Total Lewis 9.86791 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06437 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13209 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96701) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.99%)p 2.99( 74.79%)d 0.01( 0.23%) 0.0003 0.4998 0.0045 0.0026 0.0000 0.0000 0.8142 0.0259 -0.2901 0.0063 0.0000 0.0000 -0.0417 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96694) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) 0.0003 0.4990 0.0044 0.0026 -0.7056 -0.0222 -0.4078 -0.0128 -0.2896 0.0064 0.0195 0.0361 0.0209 0.0112 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96694) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) 0.0003 0.4990 0.0044 0.0026 0.7056 0.0222 -0.4078 -0.0128 -0.2896 0.0064 -0.0195 -0.0361 0.0209 0.0112 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.15%)p 2.97( 74.73%)d 0.00( 0.12%) 0.0002 0.5014 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8630 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0168 0.2794 -0.0058 0.0000 0.0000 0.0001 -0.0002 0.0526 0.9539 0.0000 0.0000 0.0001 0.0001 0.0946 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.98%)d 0.41( 29.02%) 0.0000 -0.0002 0.0017 0.0001 0.0000 0.0000 -0.0500 0.8410 0.0001 -0.0003 0.0000 0.0000 -0.1823 -0.5069 -0.0004 8. (0.00696) RY*( 3) N 1 s( 0.00%)p 1.00( 70.94%)d 0.41( 29.06%) 0.0000 0.0000 0.0000 0.0000 -0.0498 0.8408 0.0000 0.0000 0.0000 0.0000 -0.5078 -0.1810 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d82.94( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1036 0.0000 0.0000 0.0000 0.0000 -0.4843 0.8681 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.18%)d83.75( 98.82%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0343 0.1031 0.0000 0.0001 0.0000 0.0000 -0.8671 0.4861 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 0.0000 0.0000 -0.0009 -0.0194 -0.0284 0.0000 0.0000 0.0002 0.0005 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 0.0000 0.0000 0.0030 -0.0004 0.0000 0.0000 -0.0264 -0.5302 0.0000 -0.0010 0.0000 0.0000 -0.4608 -0.7113 0.0014 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.21%)d 2.54( 71.79%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5305 0.0000 0.0000 0.0000 0.0000 0.7119 0.4595 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0000 0.0000 0.0007 0.0057 -0.2911 0.0000 0.0000 0.0019 0.0031 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 -0.0001 0.0089 -0.0438 0.0000 0.0000 0.0001 0.0004 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.44%)p 0.07( 6.56%) 0.0086 0.9666 0.0000 0.2129 -0.1423 17. (0.00104) RY*( 2) H 2 s( 0.15%)p99.99( 99.85%) 0.0017 0.0392 0.0000 0.4259 0.9039 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.45%)p14.50( 93.55%) -0.0205 0.2532 0.0000 -0.8791 0.4033 20. (0.00299) RY*( 1) H 3 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9664 -0.1849 -0.1066 -0.1427 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0395 -0.3687 -0.2123 0.9041 22. (0.00081) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.5002 -0.8659 0.0007 23. (0.00019) RY*( 4) H 3 s( 6.48%)p14.42( 93.52%) -0.0206 0.2538 0.7612 0.4401 0.4027 24. (0.00299) RY*( 1) H 4 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9664 0.1849 -0.1066 -0.1427 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0395 0.3687 -0.2123 0.9041 26. (0.00081) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.5002 -0.8659 0.0007 27. (0.00019) RY*( 4) H 4 s( 6.48%)p14.42( 93.52%) -0.0206 0.2538 -0.7612 0.4401 0.4027 28. (0.02140) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.99%)p 2.99( 74.79%)d 0.01( 0.23%) -0.0003 -0.4998 -0.0045 -0.0026 0.0000 0.0000 -0.8142 -0.0259 0.2901 -0.0063 0.0000 0.0000 0.0417 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02148) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) -0.0003 -0.4990 -0.0044 -0.0026 0.7056 0.0222 0.4078 0.0128 0.2896 -0.0064 -0.0195 -0.0361 -0.0209 -0.0112 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02148) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) -0.0003 -0.4990 -0.0044 -0.0026 -0.7056 -0.0222 0.4078 0.0128 0.2896 -0.0064 0.0195 0.0361 -0.0209 -0.0112 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.9 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.1 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 329.9 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96701 2. BD ( 1) N 1 - H 3 1.96694 3. BD ( 1) N 1 - H 4 1.96694 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00696 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00081 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00081 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02140 29. BD*( 1) N 1 - H 3 0.02148 30. BD*( 1) N 1 - H 4 0.02148 ------------------------------- Total Lewis 9.86791 ( 98.6791%) Valence non-Lewis 0.06437 ( 0.6437%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.001255297 -0.000004213 2 1 0.000000000 0.000705955 -0.000351231 3 1 0.000268819 0.000274671 0.000177722 4 1 -0.000268819 0.000274671 0.000177722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255297 RMS 0.000461529 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403044830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 -0.002646 -0.000001 Rot= 1.000000 -0.000506 0.000000 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950363327 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135423971D-02 E2= -0.2107336061D-01 alpha-beta T2 = 0.4165006495D-01 E2= -0.1460275433D+00 beta-beta T2 = 0.6135423971D-02 E2= -0.2107336061D-01 ANorm= 0.1026606503D+01 E2 = -0.1881742645D+00 EUMP2 = -0.56383210597215D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311424D-02 E3= -0.12765780D-01 EUMP3= -0.56395976377D+02 E4(DQ)= -0.15496752D-02 UMP4(DQ)= -0.56397526053D+02 E4(SDQ)= -0.21378501D-02 UMP4(SDQ)= -0.56398114227D+02 DE(Corr)= -0.19858777 E(Corr)= -56.393624103 NORM(A)= 0.10302039D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224262 E(CORR)= -56.397278952 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326964 E(CORR)= -56.398305973 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349518 E(CORR)= -56.398531510 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350888 E(CORR)= -56.398545215 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350908 E(CORR)= -56.398545416 Delta=-2.01D-07 NORM(A)= 0.10323716D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398545420 Delta=-4.10D-09 NORM(A)= 0.10323722D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350919 E(CORR)= -56.398545528 Delta=-1.08D-07 NORM(A)= 0.10323722D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350915 E(CORR)= -56.398545485 Delta= 4.25D-08 NORM(A)= 0.10323722D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350912 E(CORR)= -56.398545456 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545445 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350911 E(CORR)= -56.398545441 Delta= 3.19D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011514D+00 E(Z)= -0.56395151469D+02 NORM(A)= 0.10323723D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011520D+00 E(Z)= -0.56395151531D+02 NORM(A)= 0.10323718D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011502D+00 E(Z)= -0.56395151352D+02 NORM(A)= 0.10323718D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011503D+00 E(Z)= -0.56395151362D+02 NORM(A)= 0.10323720D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011510D+00 E(Z)= -0.56395151438D+02 NORM(A)= 0.10311387D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966521D+00 E(Z)= -0.56394701545D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701755D+02 NORM(A)= 0.10311382D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966535D+00 E(Z)= -0.56394701680D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966543D+00 E(Z)= -0.56394701760D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966542D+00 E(Z)= -0.56394701754D+02 NORM(A)= 0.10311388D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-09 Max=1.38D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.96D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-11 Max=2.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 Alpha virt. eigenvalues -- 0.96232 1.15542 1.15618 1.15723 1.35733 Alpha virt. eigenvalues -- 1.68999 1.69040 2.13105 2.40049 2.55917 Alpha virt. eigenvalues -- 2.55951 2.68141 2.68322 3.12284 3.29647 Alpha virt. eigenvalues -- 3.29698 3.58890 3.81722 3.81854 4.31489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54006 -1.13637 -0.61889 -0.61820 -0.42319 1 1 N 1S 0.99506 -0.19859 0.00000 -0.00004 -0.06607 2 2S 0.02464 0.40879 0.00000 0.00006 0.15215 3 2PX 0.00000 0.00000 0.46525 0.00000 0.00000 4 2PY 0.00000 -0.00020 0.00000 0.46511 -0.00020 5 2PZ -0.00176 -0.08209 0.00000 0.00036 0.55028 6 3S -0.00163 0.41845 0.00000 0.00038 0.29451 7 3PX 0.00000 0.00000 0.25788 0.00000 0.00000 8 3PY 0.00000 -0.00001 0.00000 0.25817 -0.00020 9 3PZ 0.00084 -0.04125 0.00000 0.00015 0.47172 10 4XX -0.00310 -0.00126 0.00000 -0.01619 0.00598 11 4YY -0.00310 -0.00130 0.00000 0.01623 0.00599 12 4ZZ -0.00313 -0.00412 0.00000 -0.00003 -0.02825 13 4XY 0.00000 0.00000 -0.01868 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03256 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.00000 -0.03253 0.00001 16 2 H 1S 0.00004 0.14348 0.00000 0.28047 -0.06839 17 2S 0.00049 0.01813 0.00000 0.18929 -0.05560 18 3PX 0.00000 0.00000 0.01163 0.00000 0.00000 19 3PY 0.00033 -0.01876 0.00000 -0.01285 0.00731 20 3PZ -0.00013 0.00590 0.00000 0.00901 0.01334 21 3 H 1S 0.00004 0.14394 -0.24298 -0.14013 -0.06836 22 2S 0.00050 0.01810 -0.16344 -0.09442 -0.05541 23 3PX -0.00029 0.01627 -0.00672 -0.01059 -0.00634 24 3PY -0.00017 0.00937 -0.01058 0.00555 -0.00366 25 3PZ -0.00014 0.00592 -0.00782 -0.00450 0.01335 26 4 H 1S 0.00004 0.14394 0.24298 -0.14013 -0.06836 27 2S 0.00050 0.01810 0.16344 -0.09442 -0.05541 28 3PX 0.00029 -0.01627 -0.00672 0.01059 0.00634 29 3PY -0.00017 0.00937 0.01058 0.00555 -0.00366 30 3PZ -0.00014 0.00592 0.00782 -0.00450 0.01335 6 7 8 9 10 V V V V V Eigenvalues -- 0.22068 0.32185 0.32211 0.89240 0.89261 1 1 N 1S -0.12479 -0.00020 0.00000 0.00012 0.00000 2 2S 0.09785 0.00010 0.00000 0.00066 0.00000 3 2PX 0.00000 0.00000 0.33605 0.00000 -0.35020 4 2PY 0.00082 -0.33623 0.00000 -0.34972 0.00000 5 2PZ -0.15101 -0.00023 0.00000 -0.00193 0.00000 6 3S 1.97546 0.00541 0.00000 -0.00426 0.00000 7 3PX 0.00000 0.00000 1.12532 0.00000 1.12528 8 3PY 0.00187 -1.12371 0.00000 1.12032 0.00000 9 3PZ -0.51647 -0.00134 0.00000 0.00350 0.00000 10 4XX -0.04030 0.00425 0.00000 0.11422 0.00000 11 4YY -0.04033 -0.00438 0.00000 -0.11417 0.00000 12 4ZZ -0.03862 -0.00009 0.00000 0.00007 0.00000 13 4XY 0.00000 0.00000 -0.00512 0.00000 0.13148 14 4XZ 0.00000 0.00000 -0.02260 0.00000 0.08530 15 4YZ -0.00004 0.02250 0.00000 0.08527 0.00000 16 2 H 1S -0.02712 0.05085 0.00000 -0.77282 0.00000 17 2S -0.97698 1.77599 0.00000 0.11394 0.00000 18 3PX 0.00000 0.00000 0.00376 0.00000 0.04795 19 3PY 0.00059 -0.01329 0.00000 0.00822 0.00000 20 3PZ 0.00087 0.00157 0.00000 0.01442 0.00000 21 3 H 1S -0.02686 -0.02536 0.04358 0.38691 0.66908 22 2S -0.97552 -0.89120 1.54247 -0.05513 -0.09268 23 3PX -0.00048 -0.00414 0.01101 -0.01719 0.01814 24 3PY -0.00027 -0.00621 0.00416 0.03784 -0.01720 25 3PZ 0.00086 -0.00080 0.00140 -0.00719 -0.01255 26 4 H 1S -0.02686 -0.02536 -0.04358 0.38691 -0.66908 27 2S -0.97552 -0.89120 -1.54247 -0.05513 0.09268 28 3PX 0.00048 0.00414 0.01101 0.01719 0.01814 29 3PY -0.00027 -0.00621 -0.00416 0.03784 0.01720 30 3PZ 0.00086 -0.00080 -0.00140 -0.00719 0.01255 11 12 13 14 15 V V V V V Eigenvalues -- 0.96232 1.15542 1.15618 1.15723 1.35733 1 1 N 1S 0.00781 -0.01770 0.00000 0.06108 -0.08876 2 2S -0.21659 0.20043 0.00000 -0.68478 -1.46653 3 2PX 0.00000 0.00000 -0.89424 0.00000 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0.00298 0.00084 0.00174 0.00141 29 3PY -0.00009 0.00099 0.00174 0.00022 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00097 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12459 8 3PY 0.00000 0.00000 0.12485 9 3PZ 0.00000 0.00000 0.00000 0.44648 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00558 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02892 0.00000 0.06807 0.01572 -0.00140 17 2S -0.01496 0.00000 0.04645 0.01202 -0.00231 18 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02901 0.05103 0.01697 0.01577 0.00118 22 2S -0.01503 0.03469 0.01155 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00051 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02901 0.05103 0.01697 0.01577 0.00118 27 2S -0.01503 0.03469 0.01155 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00051 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00339 0.00034 0.00000 0.00000 0.00407 17 2S 0.00245 0.00123 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00201 0.00307 0.00102 22 2S -0.00127 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00201 0.00307 0.00102 27 2S -0.00127 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22116 17 2S 0.08443 0.09196 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 22 2S -0.00778 -0.01494 0.00023 -0.00004 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 27 2S -0.00778 -0.01494 0.00023 -0.00004 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22140 22 2S 0.08422 0.09150 23 3PX 0.00000 0.00000 0.00155 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00778 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01489 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22140 27 2S 0.08422 0.09150 28 3PX 0.00000 0.00000 0.00155 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77889 3 2PX 0.74288 4 2PY 0.74245 5 2PZ 0.94639 6 3S 0.86582 7 3PX 0.41646 8 3PY 0.41695 9 3PZ 0.79779 10 4XX 0.00214 11 4YY 0.00212 12 4ZZ -0.01568 13 4XY 0.00931 14 4XZ 0.01409 15 4YZ 0.01406 16 2 H 1S 0.51825 17 2S 0.21123 18 3PX 0.00506 19 3PY 0.01340 20 3PZ 0.00916 21 3 H 1S 0.51883 22 2S 0.21028 23 3PX 0.01134 24 3PY 0.00716 25 3PZ 0.00919 26 4 H 1S 0.51883 27 2S 0.21028 28 3PX 0.01134 29 3PY 0.00716 30 3PZ 0.00919 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732501 0.332107 0.332355 0.332355 2 H 0.332107 0.486142 -0.030573 -0.030573 3 H 0.332355 -0.030573 0.485521 -0.030514 4 H 0.332355 -0.030573 -0.030514 0.485521 Mulliken charges: 1 1 N -0.729317 2 H 0.242896 3 H 0.243210 4 H 0.243210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0015 Z= -1.8637 Tot= 1.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1993 YY= -6.2025 ZZ= -8.8030 XY= 0.0000 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8690 YY= 0.8658 ZZ= -1.7347 XY= 0.0000 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8003 ZZZ= -1.6839 XYY= 0.0000 XXY= -0.7822 XXZ= -0.8842 XZZ= 0.0000 YZZ= 0.0059 YYZ= -0.8839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6672 YYYY= -9.6785 ZZZZ= -9.8282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3126 ZZZX= 0.0000 ZZZY= 0.0041 XXYY= -3.2249 XXZZ= -3.2875 YYZZ= -3.2894 XXYZ= 0.3170 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194030448296D+01 E-N=-1.557565176540D+02 KE= 5.629422465514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540062 22.082701 2 O -1.136370 1.776667 3 O -0.618888 1.290625 4 O -0.618204 1.289681 5 O -0.423189 1.585245 6 V 0.220680 0.884727 7 V 0.321852 0.872550 8 V 0.322112 0.871691 9 V 0.892400 1.656805 10 V 0.892613 1.656607 11 V 0.962319 2.673080 12 V 1.155415 2.981775 13 V 1.156177 3.009991 14 V 1.157226 2.684190 15 V 1.357335 2.031972 16 V 1.689992 2.414036 17 V 1.690403 2.414438 18 V 2.131050 2.880005 19 V 2.400494 2.926048 20 V 2.559168 3.208846 21 V 2.559506 3.207480 22 V 2.681414 3.450181 23 V 2.683221 3.453808 24 V 3.122840 3.738337 25 V 3.296467 3.937374 26 V 3.296977 3.937732 27 V 3.588898 5.748621 28 V 3.817223 5.457660 29 V 3.818542 5.464888 30 V 4.314886 8.929753 Total kinetic energy from orbitals= 5.604983704934D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51141 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35071 6 N 1 px Ryd( 3p) 0.00711 7 N 1 py Val( 2p) 1.35073 8 N 1 py Ryd( 3p) 0.00709 9 N 1 pz Val( 2p) 1.80676 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00511 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63084 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00081 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63081 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63081 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09160 1.99968 6.01961 0.07231 8.09160 H 2 0.36385 0.00000 0.63084 0.00531 0.63615 H 3 0.36388 0.00000 0.63081 0.00532 0.63612 H 4 0.36388 0.00000 0.63081 0.00532 0.63612 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86791 0.13209 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86823 ( 98.353% of 8) ================== ============================ Total Lewis 9.86791 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06437 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13209 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96691) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.87%)p 3.01( 74.90%)d 0.01( 0.23%) 0.0003 0.4987 0.0043 0.0026 0.0000 0.0000 0.8152 0.0256 -0.2895 0.0064 0.0000 0.0000 -0.0418 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0207 0.0080 2. (1.96699) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) 0.0003 0.4996 0.0045 0.0026 -0.7056 -0.0224 -0.4069 -0.0129 -0.2900 0.0063 0.0195 0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96699) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) 0.0003 0.4996 0.0045 0.0026 0.7056 0.0224 -0.4069 -0.0129 -0.2900 0.0063 -0.0195 -0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.15%)p 2.97( 74.73%)d 0.00( 0.12%) 0.0002 0.5014 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8630 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0168 0.2794 -0.0058 0.0000 0.0000 -0.0001 0.0002 0.0526 0.9539 0.0000 0.0000 -0.0001 -0.0001 0.0946 7. (0.00696) RY*( 2) N 1 s( 0.00%)p 1.00( 70.94%)d 0.41( 29.06%) 0.0000 -0.0002 0.0017 0.0001 0.0000 0.0000 0.0498 -0.8408 0.0001 -0.0003 0.0000 0.0000 0.1810 0.5078 -0.0004 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.98%)d 0.41( 29.02%) 0.0000 0.0000 0.0000 0.0000 -0.0500 0.8410 0.0000 0.0000 0.0000 0.0000 -0.5069 -0.1823 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.18%)d83.75( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1031 0.0000 0.0000 0.0000 0.0000 -0.4861 0.8671 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d82.94( 98.81%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0343 -0.1036 0.0000 0.0001 0.0000 0.0000 0.8681 -0.4843 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 0.0000 0.0000 0.0009 -0.0194 -0.0284 0.0000 0.0000 -0.0002 -0.0005 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.21%)d 2.54( 71.79%) 0.0000 0.0000 0.0030 -0.0004 0.0000 0.0000 0.0265 0.5305 0.0000 -0.0010 0.0000 0.0000 0.4594 0.7119 0.0014 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0000 0.0264 0.5302 0.0000 0.0000 0.0000 0.0000 0.7113 0.4608 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0000 0.0000 -0.0006 0.0057 -0.2911 0.0000 0.0000 -0.0019 -0.0031 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 0.0001 0.0089 -0.0438 0.0000 0.0000 -0.0001 -0.0004 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.40%)p 0.07( 6.60%) 0.0086 0.9664 0.0000 0.2136 -0.1428 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 0.0000 0.4253 0.9042 18. (0.00081) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.49%)p14.40( 93.51%) -0.0206 0.2540 0.0000 -0.8792 0.4025 20. (0.00299) RY*( 1) H 3 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9666 -0.1845 -0.1066 -0.1424 21. (0.00104) RY*( 2) H 3 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 -0.3685 -0.2133 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.4998 0.8661 0.0007 23. (0.00019) RY*( 4) H 3 s( 6.46%)p14.47( 93.54%) -0.0205 0.2534 0.7616 0.4391 0.4031 24. (0.00299) RY*( 1) H 4 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9666 0.1845 -0.1066 -0.1424 25. (0.00104) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.3685 -0.2133 0.9040 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.4998 0.8661 0.0007 27. (0.00019) RY*( 4) H 4 s( 6.46%)p14.47( 93.54%) -0.0205 0.2534 -0.7616 0.4391 0.4031 28. (0.02151) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.87%)p 3.01( 74.90%)d 0.01( 0.23%) -0.0003 -0.4987 -0.0043 -0.0026 0.0000 0.0000 -0.8152 -0.0256 0.2895 -0.0064 0.0000 0.0000 0.0418 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0207 -0.0080 29. (0.02143) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0045 -0.0026 0.7056 0.0224 0.4069 0.0129 0.2900 -0.0063 -0.0195 -0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02143) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0045 -0.0026 -0.7056 -0.0224 0.4069 0.0129 0.2900 -0.0063 0.0195 0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 209.9 108.7 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.1 108.7 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96691 2. BD ( 1) N 1 - H 3 1.96699 3. BD ( 1) N 1 - H 4 1.96699 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00696 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00081 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02151 29. BD*( 1) N 1 - H 3 0.02143 30. BD*( 1) N 1 - H 4 0.02143 ------------------------------- Total Lewis 9.86791 ( 98.6791%) Valence non-Lewis 0.06437 ( 0.6437%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.001250515 -0.000004207 2 1 0.000000000 -0.000726306 0.000352698 3 1 -0.000248194 -0.000262104 -0.000174246 4 1 0.000248194 -0.000262104 -0.000174246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250515 RMS 0.000459805 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 2. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9361031636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.001323 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950062134 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6137599546D-02 E2= -0.2107460631D-01 alpha-beta T2 = 0.4167424671D-01 E2= -0.1460529653D+00 beta-beta T2 = 0.6137599546D-02 E2= -0.2107460631D-01 ANorm= 0.1026620400D+01 E2 = -0.1882021779D+00 EUMP2 = -0.56383208391341D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23324086D-02 E3= -0.12764246D-01 EUMP3= -0.56395972638D+02 E4(DQ)= -0.15519118D-02 UMP4(DQ)= -0.56397524549D+02 E4(SDQ)= -0.21413917D-02 UMP4(SDQ)= -0.56398114029D+02 DE(Corr)= -0.19861280 E(Corr)= -56.393619010 NORM(A)= 0.10302195D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20227145 E(CORR)= -56.397277661 Delta=-3.66D-03 NORM(A)= 0.10320559D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20329989 E(CORR)= -56.398306102 Delta=-1.03D-03 NORM(A)= 0.10323495D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352598 E(CORR)= -56.398532195 Delta=-2.26D-04 NORM(A)= 0.10323882D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353974 E(CORR)= -56.398545949 Delta=-1.38D-05 NORM(A)= 0.10323910D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353994 E(CORR)= -56.398546153 Delta=-2.03D-07 NORM(A)= 0.10323921D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353994 E(CORR)= -56.398546156 Delta=-3.90D-09 NORM(A)= 0.10323927D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20354005 E(CORR)= -56.398546264 Delta=-1.08D-07 NORM(A)= 0.10323928D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20354001 E(CORR)= -56.398546222 Delta= 4.26D-08 NORM(A)= 0.10323927D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353998 E(CORR)= -56.398546193 Delta= 2.90D-08 NORM(A)= 0.10323927D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353997 E(CORR)= -56.398546181 Delta= 1.17D-08 NORM(A)= 0.10323927D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20353996 E(CORR)= -56.398546178 Delta= 3.23D-09 NORM(A)= 0.10323927D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20014302D+00 E(Z)= -0.56395149230D+02 NORM(A)= 0.10323925D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20014295D+00 E(Z)= -0.56395149167D+02 NORM(A)= 0.10323928D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20014304D+00 E(Z)= -0.56395149258D+02 NORM(A)= 0.10323928D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20014304D+00 E(Z)= -0.56395149250D+02 NORM(A)= 0.10323928D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20014304D+00 E(Z)= -0.56395149258D+02 NORM(A)= 0.10311589D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969300D+00 E(Z)= -0.56394699210D+02 NORM(A)= 0.10311572D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969195D+00 E(Z)= -0.56394698165D+02 NORM(A)= 0.10311579D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969262D+00 E(Z)= -0.56394698838D+02 NORM(A)= 0.10311577D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969271D+00 E(Z)= -0.56394698924D+02 NORM(A)= 0.10311577D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969274D+00 E(Z)= -0.56394698953D+02 NORM(A)= 0.10311576D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969271D+00 E(Z)= -0.56394698926D+02 NORM(A)= 0.10311575D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19969271D+00 E(Z)= -0.56394698919D+02 NORM(A)= 0.10311575D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=1.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.16D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.70D-04 Max=2.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.53D-05 Max=1.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.37D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.19D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.75D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.34D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.62D-10 Max=1.17D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-11 Max=1.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54026 -1.13630 -0.61832 -0.61832 -0.42336 Alpha virt. eigenvalues -- 0.22057 0.32186 0.32186 0.89243 0.89243 Alpha virt. eigenvalues -- 0.96228 1.15560 1.15560 1.15704 1.35783 Alpha virt. eigenvalues -- 1.69000 1.69000 2.12984 2.40057 2.55953 Alpha virt. eigenvalues -- 2.55953 2.68093 2.68093 3.12362 3.29543 Alpha virt. eigenvalues -- 3.29543 3.58744 3.81750 3.81750 4.31423 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54026 -1.13630 -0.61832 -0.61832 -0.42336 1 1 N 1S 0.99506 -0.19856 0.00000 0.00000 -0.06620 2 2S 0.02463 0.40879 0.00000 0.00000 0.15245 3 2PX 0.00000 0.00000 0.03881 0.46352 0.00000 4 2PY 0.00000 0.00000 0.46352 -0.03881 0.00000 5 2PZ -0.00176 -0.08221 0.00000 0.00000 0.55011 6 3S -0.00163 0.41853 0.00000 0.00000 0.29506 7 3PX 0.00000 0.00000 0.02154 0.25720 0.00000 8 3PY 0.00000 0.00000 0.25720 -0.02154 0.00000 9 3PZ 0.00084 -0.04134 0.00000 0.00000 0.47143 10 4XX -0.00310 -0.00129 -0.01613 0.00135 0.00598 11 4YY -0.00310 -0.00129 0.01613 -0.00135 0.00598 12 4ZZ -0.00313 -0.00410 0.00000 0.00000 -0.02830 13 4XY 0.00000 0.00000 -0.00156 -0.01862 0.00000 14 4XZ 0.00000 0.00000 -0.00272 -0.03248 0.00000 15 4YZ 0.00000 0.00000 -0.03248 0.00272 0.00000 16 2 H 1S 0.00004 0.14373 0.27945 -0.02340 -0.06850 17 2S 0.00050 0.01812 0.18847 -0.01578 -0.05564 18 3PX 0.00000 0.00000 0.00097 0.01161 0.00000 19 3PY 0.00033 -0.01876 -0.01278 0.00107 0.00732 20 3PZ -0.00014 0.00593 0.00900 -0.00075 0.01332 21 3 H 1S 0.00004 0.14373 -0.15999 -0.23031 -0.06850 22 2S 0.00050 0.01812 -0.10790 -0.15533 -0.05564 23 3PX -0.00029 0.01625 -0.01112 -0.00580 -0.00634 24 3PY -0.00017 0.00938 0.00463 -0.01102 -0.00366 25 3PZ -0.00014 0.00593 -0.00515 -0.00742 0.01332 26 4 H 1S 0.00004 0.14373 -0.11946 0.25371 -0.06850 27 2S 0.00050 0.01812 -0.08057 0.17111 -0.05564 28 3PX 0.00029 -0.01625 0.01000 -0.00756 0.00634 29 3PY -0.00017 0.00938 0.00640 0.01010 -0.00366 30 3PZ -0.00014 0.00593 -0.00385 0.00817 0.01332 6 7 8 9 10 V V V V V Eigenvalues -- 0.22057 0.32186 0.32186 0.89243 0.89243 1 1 N 1S -0.12475 0.00000 0.00000 0.00000 0.00000 2 2S 0.09780 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.33625 0.00534 -0.08609 -0.33895 4 2PY 0.00000 0.00534 -0.33625 -0.33895 0.08609 5 2PZ -0.15138 0.00000 0.00000 0.00000 0.00000 6 3S 1.97415 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.12361 0.01785 0.27594 1.08643 8 3PY 0.00000 0.01785 -1.12361 1.08643 -0.27594 9 3PZ -0.51752 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04032 -0.00007 0.00433 0.11050 -0.02807 11 4YY -0.04032 0.00007 -0.00433 -0.11050 0.02807 12 4ZZ -0.03854 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00500 -0.00008 0.03241 0.12760 14 4XZ 0.00000 -0.02254 -0.00036 0.02105 0.08289 15 4YZ 0.00000 -0.00036 0.02254 0.08289 -0.02105 16 2 H 1S -0.02697 -0.00081 0.05073 -0.74932 0.19032 17 2S -0.97564 -0.02825 1.77813 0.10858 -0.02758 18 3PX 0.00000 0.00381 0.00006 0.01176 0.04631 19 3PY 0.00058 0.00021 -0.01334 0.00794 -0.00202 20 3PZ 0.00086 -0.00003 0.00159 0.01401 -0.00356 21 3 H 1S -0.02697 0.04433 -0.02466 0.53948 0.55377 22 2S -0.97564 1.55403 -0.86460 -0.07817 -0.08025 23 3PX -0.00050 0.01102 -0.00395 -0.01216 0.02175 24 3PY -0.00029 0.00423 -0.00612 0.03250 -0.02594 25 3PZ 0.00086 0.00139 -0.00077 -0.01009 -0.01035 26 4 H 1S -0.02697 -0.04353 -0.02606 0.20984 -0.74409 27 2S -0.97564 -1.52578 -0.91353 -0.03041 0.10782 28 3PX 0.00050 0.01089 0.00430 0.02107 0.01331 29 3PY -0.00029 -0.00403 -0.00625 0.04094 0.00729 30 3PZ 0.00086 -0.00137 -0.00082 -0.00392 0.01391 11 12 13 14 15 V V V V V Eigenvalues -- 0.96228 1.15560 1.15560 1.15704 1.35783 1 1 N 1S 0.00779 0.00000 0.00000 0.06329 -0.08894 2 2S -0.21706 0.00000 0.00000 -0.71773 -1.46411 3 2PX 0.00000 0.53901 -0.71439 0.00000 0.00000 4 2PY 0.00000 -0.71439 -0.53901 0.00000 0.00000 5 2PZ -0.95111 0.00000 0.00000 0.17081 0.18770 6 3S 0.08646 0.00000 0.00000 1.18736 3.96355 7 3PX 0.00000 -0.89334 1.18402 0.00000 0.00000 8 3PY 0.00000 1.18402 0.89334 0.00000 0.00000 9 3PZ 1.10810 0.00000 0.00000 -0.06554 -0.78268 10 4XX -0.10336 -0.13786 -0.10402 0.05713 -0.39633 11 4YY -0.10336 0.13786 0.10402 0.05713 -0.39633 12 4ZZ -0.07392 0.00000 0.00000 -0.24301 -0.06876 13 4XY 0.00000 0.12011 -0.15919 0.00000 0.00000 14 4XZ 0.00000 0.08948 -0.11859 0.00000 0.00000 15 4YZ 0.00000 -0.11859 -0.08948 0.00000 0.00000 16 2 H 1S 0.06283 0.34959 0.26376 0.61528 -0.33089 17 2S 0.10838 -1.16915 -0.88213 -0.58892 -0.76029 18 3PX 0.00000 0.03013 -0.03994 0.00000 0.00000 19 3PY -0.05608 0.14498 0.10939 0.13252 -0.01867 20 3PZ 0.00347 -0.07588 -0.05725 0.00737 -0.08316 21 3 H 1S 0.06283 0.05363 -0.43463 0.61528 -0.33089 22 2S 0.10838 -0.17937 1.45358 -0.58892 -0.76029 23 3PX 0.04857 0.00556 0.15917 -0.11477 0.01616 24 3PY 0.02804 -0.05412 0.08482 -0.06626 0.00933 25 3PZ 0.00347 -0.01164 0.09434 0.00737 -0.08316 26 4 H 1S 0.06283 -0.40322 0.17087 0.61528 -0.33089 27 2S 0.10838 1.34852 -0.57145 -0.58892 -0.76029 28 3PX -0.04857 -0.15458 0.03834 0.11477 -0.01616 29 3PY 0.02804 0.06671 -0.07532 -0.06626 0.00933 30 3PZ 0.00347 0.08752 -0.03709 0.00737 -0.08316 16 17 18 19 20 V V V V V Eigenvalues -- 1.69000 1.69000 2.12984 2.40057 2.55953 1 1 N 1S 0.00000 0.00000 -0.07035 0.00000 0.00000 2 2S 0.00000 0.00000 -0.61090 0.00000 0.00000 3 2PX 0.02695 0.00344 0.00000 0.00000 -0.12733 4 2PY -0.00344 0.02695 0.00000 0.00000 -0.04093 5 2PZ 0.00000 0.00000 0.01140 0.00000 0.00000 6 3S 0.00000 0.00000 1.89135 0.00000 0.00000 7 3PX 0.13480 0.01719 0.00000 0.00000 0.65273 8 3PY -0.01719 0.13480 0.00000 0.00000 0.20981 9 3PZ 0.00000 0.00000 -0.66672 0.00000 0.00000 10 4XX 0.04414 -0.34620 0.24073 0.00000 -0.10333 11 4YY -0.04414 0.34620 0.24073 0.00000 0.10333 12 4ZZ 0.00000 0.00000 -0.87663 0.00000 0.00000 13 4XY -0.39975 -0.05097 0.00000 0.00000 -0.37120 14 4XZ 0.51166 0.06524 0.00000 0.00000 -0.14905 15 4YZ -0.06524 0.51166 0.00000 0.00000 -0.04791 16 2 H 1S 0.00917 -0.07188 -0.47867 0.00000 -0.14648 17 2S 0.00199 -0.01559 -0.26447 0.00000 -0.01178 18 3PX -0.27712 -0.03533 0.00000 0.58798 -0.36848 19 3PY -0.01270 0.09960 0.00013 0.00000 -0.14316 20 3PZ -0.03480 0.27293 0.23818 0.00000 -0.12692 21 3 H 1S 0.05767 0.04388 -0.47867 0.00000 0.46789 22 2S 0.01251 0.00952 -0.26447 0.00000 0.03764 23 3PX -0.01538 0.16382 -0.00011 -0.29399 -0.43684 24 3PY 0.18645 -0.16214 -0.00007 0.50920 -0.15791 25 3PZ -0.21897 -0.16660 0.23818 0.00000 0.40540 26 4 H 1S -0.06683 0.02800 -0.47867 0.00000 -0.32141 27 2S -0.01450 0.00607 -0.26447 0.00000 -0.02585 28 3PX 0.02622 -0.16243 0.00011 -0.29399 -0.41544 29 3PY -0.13980 -0.20374 -0.00007 -0.50920 -0.09133 30 3PZ 0.25377 -0.10633 0.23818 0.00000 -0.27848 21 22 23 24 25 V V V V V Eigenvalues -- 2.55953 2.68093 2.68093 3.12362 3.29543 1 1 N 1S 0.00000 0.00000 0.00000 0.00304 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14472 0.00000 3 2PX 0.04093 -0.00335 0.20811 0.00000 0.02360 4 2PY -0.12733 0.20811 0.00335 0.00000 0.00090 5 2PZ 0.00000 0.00000 0.00000 -0.11335 0.00000 6 3S 0.00000 0.00000 0.00000 0.37653 0.00000 7 3PX -0.20981 0.00054 -0.03356 0.00000 -0.36656 8 3PY 0.65273 -0.03356 -0.00054 0.00000 -0.01392 9 3PZ 0.00000 0.00000 0.00000 -0.48727 0.00000 10 4XX -0.32147 0.38966 0.00628 -0.30206 -0.02509 11 4YY 0.32147 -0.38966 -0.00628 -0.30206 0.02509 12 4ZZ 0.00000 0.00000 0.00000 0.77698 0.00000 13 4XY 0.11932 -0.00725 0.44995 0.00000 -0.76292 14 4XZ 0.04791 -0.00985 0.61140 0.00000 0.57709 15 4YZ -0.14905 0.61140 0.00985 0.00000 0.02192 16 2 H 1S -0.45571 0.39646 0.00639 -0.06613 0.00037 17 2S -0.03666 -0.25255 -0.00407 -0.11660 0.00595 18 3PX 0.11844 0.00425 -0.26357 0.00000 0.79031 19 3PY -0.44536 0.09740 0.00157 0.30347 -0.00426 20 3PZ -0.39484 -0.54553 -0.00879 0.56366 -0.01470 21 3 H 1S 0.10100 -0.19270 -0.34654 -0.06613 -0.00851 22 2S 0.00812 0.12275 0.22075 -0.11660 -0.13861 23 3PX 0.10368 0.15619 0.00968 -0.26282 0.09867 24 3PY -0.37700 -0.17585 0.15351 -0.15174 -0.36930 25 3PZ 0.08751 0.26515 0.47684 0.56366 0.34255 26 4 H 1S 0.35471 -0.20376 0.34015 -0.06613 0.00814 27 2S 0.02853 0.12980 -0.21668 -0.11660 0.13266 28 3PX 0.17027 -0.15642 0.00464 0.26282 0.12835 29 3PY -0.39840 -0.17081 -0.15910 -0.15174 0.41220 30 3PZ 0.30733 0.28038 -0.46805 0.56366 -0.32784 26 27 28 29 30 V V V V V Eigenvalues -- 3.29543 3.58744 3.81750 3.81750 4.31423 1 1 N 1S 0.00000 -0.19230 0.00000 0.00000 -0.43339 2 2S 0.00000 0.75164 0.00000 0.00000 0.93089 3 2PX 0.00090 0.00000 -0.47478 0.74467 0.00000 4 2PY -0.02360 0.00000 0.74467 0.47478 0.00000 5 2PZ 0.00000 -0.44035 0.00000 0.00000 0.39209 6 3S 0.00000 1.89946 0.00000 0.00000 2.56441 7 3PX -0.01392 0.00000 -0.50493 0.79195 0.00000 8 3PY 0.36656 0.00000 0.79195 0.50493 0.00000 9 3PZ 0.00000 -0.38124 0.00000 0.00000 -0.18660 10 4XX 0.66071 -0.06784 -0.70038 -0.44654 -1.76796 11 4YY -0.66071 -0.06784 0.70038 0.44654 -1.76796 12 4ZZ 0.00000 -0.66531 0.00000 0.00000 -1.35447 13 4XY -0.02898 0.00000 0.51562 -0.80873 0.00000 14 4XZ 0.02192 0.00000 0.47583 -0.74631 0.00000 15 4YZ -0.57709 0.00000 -0.74631 -0.47583 0.00000 16 2 H 1S -0.00962 -0.44272 -0.90241 -0.57535 0.43005 17 2S -0.15662 -0.42442 -0.51015 -0.32525 -0.38616 18 3PX 0.03002 0.00000 0.04110 -0.06447 0.00000 19 3PY 0.11209 0.67586 0.93231 0.59441 -0.42434 20 3PZ 0.38705 -0.29120 -0.38979 -0.24852 0.24492 21 3 H 1S 0.00449 -0.44272 -0.04706 1.06918 0.43005 22 2S 0.07316 -0.42442 -0.02661 0.60443 -0.38616 23 3PX 0.39506 -0.58531 -0.00392 0.95830 0.36749 24 3PY -0.57955 -0.33793 -0.09046 0.54939 0.21217 25 3PZ -0.18079 -0.29120 -0.02033 0.46183 0.24492 26 4 H 1S 0.00512 -0.44272 0.94947 -0.49383 0.43005 27 2S 0.08346 -0.42442 0.53675 -0.27917 -0.38616 28 3PX -0.38644 0.58531 -0.86715 0.40793 -0.36749 29 3PY -0.54987 -0.33793 0.45991 -0.31384 0.21217 30 3PZ -0.20626 -0.29120 0.41012 -0.21331 0.24492 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06809 2 2S -0.13781 0.41429 3 2PX 0.00000 0.00000 0.45614 4 2PY 0.00000 0.00000 0.00000 0.45614 5 2PZ -0.04236 0.09456 0.00000 0.00000 0.62788 6 3S -0.20645 0.42528 0.00000 0.00000 0.25807 7 3PX 0.00000 0.00000 0.22597 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22597 0.00000 9 3PZ -0.04576 0.10394 0.00000 0.00000 0.49602 10 4XX -0.00522 -0.00471 0.00000 -0.01347 0.00578 11 4YY -0.00522 -0.00471 0.00000 0.01347 0.00578 12 4ZZ 0.00062 -0.01808 0.00000 0.00000 -0.03297 13 4XY 0.00000 0.00000 -0.01555 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02894 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02894 0.00000 16 2 H 1S -0.04681 0.09338 0.00000 0.25172 -0.09676 17 2S 0.00127 -0.00406 0.00000 0.17251 -0.06654 18 3PX 0.00000 0.00000 0.01099 0.00000 0.00000 19 3PY 0.00698 -0.01333 0.00000 -0.00951 0.00980 20 3PZ -0.00436 0.00902 0.00000 0.00755 0.01398 21 3 H 1S -0.04681 0.09338 -0.21800 -0.12586 -0.09676 22 2S 0.00127 -0.00406 -0.14940 -0.08626 -0.06654 23 3PX -0.00605 0.01154 -0.00439 -0.00888 -0.00849 24 3PY -0.00349 0.00667 -0.00888 0.00587 -0.00490 25 3PZ -0.00436 0.00902 -0.00654 -0.00377 0.01398 26 4 H 1S -0.04681 0.09338 0.21800 -0.12586 -0.09676 27 2S 0.00127 -0.00406 0.14940 -0.08626 -0.06654 28 3PX 0.00605 -0.01154 -0.00439 0.00888 0.00849 29 3PY -0.00349 0.00667 0.00888 0.00587 -0.00490 30 3PZ -0.00436 0.00902 0.00654 -0.00377 0.01398 6 7 8 9 10 6 3S 0.53634 7 3PX 0.00000 0.12477 8 3PY 0.00000 0.00000 0.12477 9 3PZ 0.25988 0.00000 0.00000 0.44588 10 4XX 0.00003 0.00000 -0.00548 0.00730 0.00557 11 4YY 0.00003 0.00000 0.00548 0.00730 -0.00123 12 4ZZ -0.02237 0.00000 0.00000 -0.02852 -0.00195 13 4XY 0.00000 -0.00633 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01393 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01393 0.00000 0.00094 16 2 H 1S 0.07094 0.00000 0.13328 -0.07337 -0.00971 17 2S -0.02149 0.00000 0.09368 -0.05779 -0.00610 18 3PX 0.00000 0.00623 0.00000 0.00000 0.00000 19 3PY -0.01048 0.00000 -0.00498 0.00727 0.00056 20 3PZ 0.01278 0.00000 0.00415 0.01314 -0.00007 21 3 H 1S 0.07094 -0.11543 -0.06664 -0.07337 0.00310 22 2S -0.02149 -0.08113 -0.04684 -0.05779 0.00261 23 3PX 0.00907 -0.00218 -0.00485 -0.00630 -0.00031 24 3PY 0.00524 -0.00485 0.00343 -0.00364 -0.00010 25 3PZ 0.01278 -0.00360 -0.00208 0.01314 0.00042 26 4 H 1S 0.07094 0.11543 -0.06664 -0.07337 0.00310 27 2S -0.02149 0.08113 -0.04684 -0.05779 0.00261 28 3PX -0.00907 -0.00218 0.00485 0.00630 0.00031 29 3PY 0.00524 0.00485 0.00343 -0.00364 -0.00010 30 3PZ 0.01278 0.00360 -0.00208 0.01314 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00695 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00737 0.00174 0.00000 0.00000 -0.01781 17 2S 0.00552 0.00319 0.00000 0.00000 -0.01270 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00544 0.00174 0.00854 0.01542 0.00891 22 2S -0.00320 0.00319 0.00581 0.01100 0.00635 23 3PX -0.00038 0.00017 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00544 0.00174 -0.00854 -0.01542 0.00891 27 2S -0.00320 0.00319 -0.00581 -0.01100 0.00635 28 3PX 0.00038 -0.00017 0.00016 0.00024 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22128 17 2S 0.12818 0.09187 18 3PX 0.00000 0.00000 0.00104 19 3PY -0.01269 -0.00456 0.00000 0.00171 20 3PZ 0.00435 0.00104 0.00000 -0.00017 0.00141 21 3 H 1S -0.02711 -0.04038 -0.00551 -0.00314 -0.00236 22 2S -0.04038 -0.03177 -0.00390 0.00033 -0.00275 23 3PX -0.00003 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00634 0.00321 -0.00019 -0.00050 0.00010 25 3PZ -0.00236 -0.00275 -0.00013 0.00003 0.00033 26 4 H 1S -0.02711 -0.04038 0.00551 -0.00314 -0.00236 27 2S -0.04038 -0.03177 0.00390 0.00033 -0.00275 28 3PX 0.00003 0.00224 -0.00013 0.00045 0.00010 29 3PY 0.00634 0.00321 0.00019 -0.00050 0.00010 30 3PZ -0.00236 -0.00275 0.00013 0.00003 0.00033 21 22 23 24 25 21 3 H 1S 0.22128 22 2S 0.12818 0.09187 23 3PX 0.01099 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00435 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02711 -0.04038 0.00548 -0.00320 -0.00236 27 2S -0.04038 -0.03177 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22128 27 2S 0.12818 0.09187 28 3PX -0.01099 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00435 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06809 2 2S -0.03062 0.41429 3 2PX 0.00000 0.00000 0.45614 4 2PY 0.00000 0.00000 0.00000 0.45614 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62788 6 3S -0.03548 0.32981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25758 10 4XX -0.00026 -0.00300 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00300 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01150 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00162 0.02434 0.00000 0.07573 0.01230 17 2S 0.00010 -0.00172 0.00000 0.03097 0.00505 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00396 0.00000 0.00289 0.00187 20 3PZ -0.00009 0.00113 0.00000 0.00144 0.00096 21 3 H 1S -0.00162 0.02434 0.05680 0.01893 0.01230 22 2S 0.00010 -0.00172 0.02322 0.00774 0.00505 23 3PX -0.00026 0.00297 0.00084 0.00174 0.00141 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02434 0.05680 0.01893 0.01230 27 2S 0.00010 -0.00172 0.02322 0.00774 0.00505 28 3PX -0.00026 0.00297 0.00084 0.00174 0.00141 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53634 7 3PX 0.00000 0.12477 8 3PY 0.00000 0.00000 0.12477 9 3PZ 0.00000 0.00000 0.00000 0.44588 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01499 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02889 0.00000 0.06799 0.01581 -0.00140 17 2S -0.01514 0.00000 0.04635 0.01208 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00255 0.00000 21 3 H 1S 0.02889 0.05099 0.01700 0.01581 0.00118 22 2S -0.01514 0.03476 0.01159 0.01208 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00255 0.00009 26 4 H 1S 0.02889 0.05099 0.01700 0.01581 0.00118 27 2S -0.01514 0.03476 0.01159 0.01208 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00255 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00695 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00338 0.00035 0.00000 0.00000 0.00409 17 2S 0.00244 0.00125 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00017 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00121 0.00035 0.00201 0.00307 0.00102 22 2S -0.00126 0.00125 0.00028 0.00045 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00013 24 3PY 0.00002 0.00001 0.00000 0.00013 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00121 0.00035 0.00201 0.00307 0.00102 27 2S -0.00126 0.00125 0.00028 0.00045 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00013 29 3PY 0.00002 0.00001 0.00000 0.00013 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22128 17 2S 0.08438 0.09187 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 22 2S -0.00779 -0.01494 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 27 2S -0.00779 -0.01494 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22128 22 2S 0.08438 0.09187 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00095 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00779 -0.01494 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22128 27 2S 0.08438 0.09187 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77910 3 2PX 0.74249 4 2PY 0.74249 5 2PZ 0.94598 6 3S 0.86636 7 3PX 0.41680 8 3PY 0.41680 9 3PZ 0.79726 10 4XX 0.00211 11 4YY 0.00211 12 4ZZ -0.01567 13 4XY 0.00931 14 4XZ 0.01410 15 4YZ 0.01410 16 2 H 1S 0.51850 17 2S 0.21086 18 3PX 0.00507 19 3PY 0.01340 20 3PZ 0.00917 21 3 H 1S 0.51850 22 2S 0.21086 23 3PX 0.01132 24 3PY 0.00715 25 3PZ 0.00917 26 4 H 1S 0.51850 27 2S 0.21086 28 3PX 0.01132 29 3PY 0.00715 30 3PZ 0.00917 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732810 0.332061 0.332061 0.332061 2 H 0.332061 0.486078 -0.030568 -0.030568 3 H 0.332061 -0.030568 0.486078 -0.030568 4 H 0.332061 -0.030568 -0.030568 0.486078 Mulliken charges: 1 1 N -0.728992 2 H 0.242997 3 H 0.242997 4 H 0.242997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8665 Tot= 1.8665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2039 YY= -6.2039 ZZ= -8.8045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8669 YY= 0.8669 ZZ= -1.7337 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7860 ZZZ= -1.7044 XYY= 0.0000 XXY= -0.7860 XXZ= -0.8895 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8895 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6811 YYYY= -9.6811 ZZZZ= -9.8401 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3160 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2270 XXZZ= -3.2910 YYZZ= -3.2910 XXYZ= 0.3160 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193610316359D+01 E-N=-1.557470498009D+02 KE= 5.629282137876D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540256 22.082758 2 O -1.136296 1.776369 3 O -0.618322 1.289820 4 O -0.618322 1.289820 5 O -0.423361 1.585342 6 V 0.220569 0.884796 7 V 0.321861 0.872578 8 V 0.321861 0.872578 9 V 0.892429 1.656664 10 V 0.892429 1.656664 11 V 0.962284 2.672838 12 V 1.155596 3.009886 13 V 1.155596 3.009886 14 V 1.157037 2.656871 15 V 1.357827 2.031966 16 V 1.690000 2.413927 17 V 1.690000 2.413927 18 V 2.129840 2.878710 19 V 2.400571 2.926045 20 V 2.559533 3.208041 21 V 2.559533 3.208041 22 V 2.680925 3.450831 23 V 2.680925 3.450831 24 V 3.123615 3.739028 25 V 3.295435 3.936247 26 V 3.295435 3.936247 27 V 3.587437 5.744559 28 V 3.817504 5.458276 29 V 3.817504 5.458276 30 V 4.314231 8.931649 Total kinetic energy from orbitals= 5.604822144733D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51210 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35065 6 N 1 px Ryd( 3p) 0.00709 7 N 1 py Val( 2p) 1.35065 8 N 1 py Ryd( 3p) 0.00709 9 N 1 pz Val( 2p) 1.80610 10 N 1 pz Ryd( 3p) 0.02007 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00819 13 N 1 dyz Ryd( 3d) 0.00819 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63086 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63086 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63086 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09148 1.99968 6.01951 0.07229 8.09148 H 2 0.36383 0.00000 0.63086 0.00532 0.63617 H 3 0.36383 0.00000 0.63086 0.00532 0.63617 H 4 0.36383 0.00000 0.63086 0.00532 0.63617 ======================================================================= * Total * 0.00000 1.99968 7.91208 0.08824 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91208 ( 98.9010% of 8) Natural Minimal Basis 9.91176 ( 99.1176% of 10) Natural Rydberg Basis 0.08824 ( 0.8824% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86782 0.13218 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86814 ( 98.352% of 8) ================== ============================ Total Lewis 9.86782 ( 98.678% of 10) ----------------------------------------------------- Valence non-Lewis 0.06445 ( 0.645% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13218 ( 1.322% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96694) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) 0.0003 0.4989 0.0044 0.0026 0.0000 0.0000 0.8147 0.0257 -0.2904 0.0064 0.0000 0.0000 -0.0418 -0.0225 -0.0046 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96694) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) 0.0003 0.4989 0.0044 0.0026 -0.7056 -0.0223 -0.4074 -0.0129 -0.2904 0.0064 0.0195 0.0362 0.0209 0.0113 -0.0046 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96694) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) 0.0003 0.4989 0.0044 0.0026 0.7056 0.0223 -0.4074 -0.0129 -0.2904 0.0064 -0.0195 -0.0362 0.0209 0.0113 -0.0046 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96733) LP ( 1) N 1 s( 25.26%)p 2.95( 74.62%)d 0.00( 0.12%) 0.0002 0.5025 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8624 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01637) RY*( 1) N 1 s( 7.86%)p11.60( 91.24%)d 0.11( 0.90%) 0.0000 0.0168 0.2799 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0526 0.9537 0.0000 0.0000 0.0000 0.0000 0.0948 7. (0.00696) RY*( 2) N 1 s( 0.00%)p 1.00( 70.97%)d 0.41( 29.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8410 0.0000 0.0000 0.0000 0.0000 -0.1819 -0.5071 0.0000 8. (0.00696) RY*( 3) N 1 s( 0.00%)p 1.00( 70.97%)d 0.41( 29.03%) 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8410 0.0000 0.0000 0.0000 0.0000 -0.5071 -0.1819 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d83.18( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1034 0.0000 0.0000 0.0000 0.0000 -0.4859 0.8672 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.18( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1034 0.0000 0.0000 0.0000 0.0000 0.8672 -0.4859 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.17%)p 0.01( 0.12%)d 4.82( 82.71%) 0.0000 -0.0233 0.4102 0.0538 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0282 0.0000 0.0000 0.0000 0.0000 -0.9095 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0266 0.5302 0.0000 0.0000 0.0000 0.0000 0.4607 0.7113 0.0000 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0000 0.0266 0.5302 0.0000 0.0000 0.0000 0.0000 0.7113 0.4607 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.60%)p 0.11( 8.51%)d 0.19( 14.89%) 0.0000 0.0039 0.8584 -0.1710 0.0000 0.0000 0.0000 0.0000 0.0057 -0.2916 0.0000 0.0000 0.0000 0.0000 0.3859 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1283 0.9838 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0439 0.0000 0.0000 0.0000 0.0000 0.1173 16. (0.00299) RY*( 1) H 2 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9665 0.0000 0.2132 -0.1429 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 0.0000 0.4264 0.9037 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.48%)p14.43( 93.52%) -0.0206 0.2538 0.0000 -0.8788 0.4036 20. (0.00299) RY*( 1) H 3 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9665 -0.1847 -0.1066 -0.1429 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 -0.3693 -0.2132 0.9037 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00019) RY*( 4) H 3 s( 6.48%)p14.43( 93.52%) -0.0206 0.2538 0.7611 0.4394 0.4036 24. (0.00299) RY*( 1) H 4 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9665 0.1847 -0.1066 -0.1429 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 0.3693 -0.2132 0.9037 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00019) RY*( 4) H 4 s( 6.48%)p14.43( 93.52%) -0.0206 0.2538 -0.7611 0.4394 0.4036 28. (0.02148) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) -0.0003 -0.4989 -0.0044 -0.0026 0.0000 0.0000 -0.8147 -0.0257 0.2904 -0.0064 0.0000 0.0000 0.0418 0.0225 0.0046 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02148) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) -0.0003 -0.4989 -0.0044 -0.0026 0.7056 0.0223 0.4074 0.0129 0.2904 -0.0064 -0.0195 -0.0362 -0.0209 -0.0113 0.0046 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02148) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.89%)p 3.01( 74.88%)d 0.01( 0.23%) -0.0003 -0.4989 -0.0044 -0.0026 -0.7056 -0.0223 0.4074 0.0129 0.2904 -0.0064 0.0195 0.0362 -0.0209 -0.0113 0.0046 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.9 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 210.0 108.7 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96694 2. BD ( 1) N 1 - H 3 1.96694 3. BD ( 1) N 1 - H 4 1.96694 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96733 6. RY*( 1) N 1 0.01637 7. RY*( 2) N 1 0.00696 8. RY*( 3) N 1 0.00696 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02148 29. BD*( 1) N 1 - H 3 0.02148 30. BD*( 1) N 1 - H 4 0.02148 ------------------------------- Total Lewis 9.86782 ( 98.6782%) Valence non-Lewis 0.06445 ( 0.6445%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000465728 2 1 0.000000000 -0.000245095 0.000155243 3 1 0.000212258 0.000122547 0.000155243 4 1 -0.000212258 0.000122547 0.000155243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465728 RMS 0.000197783 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9444970565 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 -0.002646 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950679046 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6133254471D-02 E2= -0.2107212846D-01 alpha-beta T2 = 0.4162589621D-01 E2= -0.1460021654D+00 beta-beta T2 = 0.6133254471D-02 E2= -0.2107212846D-01 ANorm= 0.1026592619D+01 E2 = -0.1881464223D+00 EUMP2 = -0.56383214326838D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23298752D-02 E3= -0.12767292D-01 EUMP3= -0.56395981619D+02 E4(DQ)= -0.15474393D-02 UMP4(DQ)= -0.56397529058D+02 E4(SDQ)= -0.21343064D-02 UMP4(SDQ)= -0.56398115925D+02 DE(Corr)= -0.19856279 E(Corr)= -56.393630698 NORM(A)= 0.10301883D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20221384 E(CORR)= -56.397281743 Delta=-3.65D-03 NORM(A)= 0.10320172D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20323944 E(CORR)= -56.398307340 Delta=-1.03D-03 NORM(A)= 0.10323088D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20346442 E(CORR)= -56.398532323 Delta=-2.25D-04 NORM(A)= 0.10323472D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347807 E(CORR)= -56.398545978 Delta=-1.37D-05 NORM(A)= 0.10323498D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347827 E(CORR)= -56.398546176 Delta=-1.98D-07 NORM(A)= 0.10323510D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347828 E(CORR)= -56.398546180 Delta=-4.29D-09 NORM(A)= 0.10323516D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347838 E(CORR)= -56.398546288 Delta=-1.07D-07 NORM(A)= 0.10323516D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347834 E(CORR)= -56.398546245 Delta= 4.24D-08 NORM(A)= 0.10323516D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347831 E(CORR)= -56.398546216 Delta= 2.88D-08 NORM(A)= 0.10323516D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347830 E(CORR)= -56.398546205 Delta= 1.17D-08 NORM(A)= 0.10323516D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347830 E(CORR)= -56.398546202 Delta= 3.12D-09 NORM(A)= 0.10323516D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20008730D+00 E(Z)= -0.56395155208D+02 NORM(A)= 0.10323517D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20008737D+00 E(Z)= -0.56395155271D+02 NORM(A)= 0.10323517D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20008735D+00 E(Z)= -0.56395155252D+02 NORM(A)= 0.10323516D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20008733D+00 E(Z)= -0.56395155232D+02 NORM(A)= 0.10323516D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20008731D+00 E(Z)= -0.56395155213D+02 NORM(A)= 0.10311203D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963791D+00 E(Z)= -0.56394705817D+02 NORM(A)= 0.10311203D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963807D+00 E(Z)= -0.56394705970D+02 NORM(A)= 0.10311202D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963820D+00 E(Z)= -0.56394706101D+02 NORM(A)= 0.10311201D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963820D+00 E(Z)= -0.56394706104D+02 NORM(A)= 0.10311200D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963818D+00 E(Z)= -0.56394706087D+02 NORM(A)= 0.10311200D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19963818D+00 E(Z)= -0.56394706084D+02 NORM(A)= 0.10311200D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-03 Max=6.14D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.67D-04 Max=2.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.32D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-07 Max=2.15D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-09 Max=1.43D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-10 Max=1.15D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.53987 -1.13644 -0.61877 -0.61877 -0.42302 Alpha virt. eigenvalues -- 0.22079 0.32210 0.32210 0.89258 0.89258 Alpha virt. eigenvalues -- 0.96235 1.15614 1.15614 1.15713 1.35685 Alpha virt. eigenvalues -- 1.69039 1.69039 2.13226 2.40042 2.55914 Alpha virt. eigenvalues -- 2.55914 2.68371 2.68371 3.12207 3.29801 Alpha virt. eigenvalues -- 3.29801 3.59037 3.81825 3.81825 4.31554 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.53987 -1.13644 -0.61877 -0.61877 -0.42302 1 1 N 1S 0.99506 -0.19861 0.00000 0.00000 -0.06594 2 2S 0.02464 0.40878 0.00000 0.00000 0.15185 3 2PX 0.00000 0.00000 0.08401 0.45756 0.00000 4 2PY 0.00000 0.00000 0.45756 -0.08401 0.00000 5 2PZ -0.00175 -0.08198 0.00000 0.00000 0.55044 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-0.00013 0.00045 0.00010 29 3PY 0.00634 0.00320 0.00018 -0.00050 0.00010 30 3PZ -0.00236 -0.00274 0.00013 0.00004 0.00033 21 22 23 24 25 21 3 H 1S 0.22137 22 2S 0.12790 0.09144 23 3PX 0.01101 0.00395 0.00155 24 3PY 0.00636 0.00228 0.00029 0.00121 25 3PZ 0.00433 0.00103 0.00014 0.00008 0.00141 26 4 H 1S -0.02717 -0.04037 0.00548 -0.00320 -0.00236 27 2S -0.04037 -0.03170 0.00165 -0.00354 -0.00274 28 3PX -0.00548 -0.00165 -0.00069 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00274 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22137 27 2S 0.12790 0.09144 28 3PX -0.01101 -0.00395 0.00155 29 3PY 0.00636 0.00228 -0.00029 0.00121 30 3PZ 0.00433 0.00103 -0.00014 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06804 2 2S -0.03059 0.41389 3 2PX 0.00000 0.00000 0.45624 4 2PY 0.00000 0.00000 0.00000 0.45624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62853 6 3S -0.03542 0.32913 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11730 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11730 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25807 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01148 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00163 0.02445 0.00000 0.07595 0.01222 17 2S 0.00009 -0.00165 0.00000 0.03093 0.00500 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00398 0.00000 0.00290 0.00187 20 3PZ -0.00009 0.00112 0.00000 0.00144 0.00097 21 3 H 1S -0.00163 0.02445 0.05696 0.01899 0.01222 22 2S 0.00009 -0.00165 0.02320 0.00773 0.00500 23 3PX -0.00026 0.00298 0.00084 0.00175 0.00140 24 3PY -0.00009 0.00099 0.00175 0.00021 0.00047 25 3PZ -0.00009 0.00112 0.00108 0.00036 0.00097 26 4 H 1S -0.00163 0.02445 0.05696 0.01899 0.01222 27 2S 0.00009 -0.00165 0.02320 0.00773 0.00500 28 3PX -0.00026 0.00298 0.00084 0.00175 0.00140 29 3PY -0.00009 0.00099 0.00175 0.00021 0.00047 30 3PZ -0.00009 0.00112 0.00108 0.00036 0.00097 6 7 8 9 10 6 3S 0.53448 7 3PX 0.00000 0.12467 8 3PY 0.00000 0.00000 0.12467 9 3PZ 0.00000 0.00000 0.00000 0.44708 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00558 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01492 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02907 0.00000 0.06806 0.01570 -0.00141 17 2S -0.01488 0.00000 0.04627 0.01196 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00207 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00257 0.00000 21 3 H 1S 0.02907 0.05104 0.01701 0.01570 0.00118 22 2S -0.01488 0.03470 0.01157 0.01196 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00257 0.00009 26 4 H 1S 0.02907 0.05104 0.01701 0.01570 0.00118 27 2S -0.01488 0.03470 0.01157 0.01196 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00257 0.00009 11 12 13 14 15 11 4YY 0.00558 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00660 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00660 16 2 H 1S 0.00339 0.00034 0.00000 0.00000 0.00407 17 2S 0.00245 0.00123 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00202 0.00305 0.00102 22 2S -0.00126 0.00123 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00202 0.00305 0.00102 27 2S -0.00126 0.00123 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22137 17 2S 0.08420 0.09144 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 22 2S -0.00778 -0.01491 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 27 2S -0.00778 -0.01491 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22137 22 2S 0.08420 0.09144 23 3PX 0.00000 0.00000 0.00155 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00778 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01491 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22137 27 2S 0.08420 0.09144 28 3PX 0.00000 0.00000 0.00155 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77868 3 2PX 0.74284 4 2PY 0.74284 5 2PZ 0.94679 6 3S 0.86528 7 3PX 0.41661 8 3PY 0.41661 9 3PZ 0.79831 10 4XX 0.00214 11 4YY 0.00214 12 4ZZ -0.01568 13 4XY 0.00933 14 4XZ 0.01405 15 4YZ 0.01405 16 2 H 1S 0.51877 17 2S 0.21034 18 3PX 0.00508 19 3PY 0.01342 20 3PZ 0.00919 21 3 H 1S 0.51877 22 2S 0.21034 23 3PX 0.01134 24 3PY 0.00716 25 3PZ 0.00919 26 4 H 1S 0.51877 27 2S 0.21034 28 3PX 0.01134 29 3PY 0.00716 30 3PZ 0.00919 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732192 0.332483 0.332483 0.332483 2 H 0.332483 0.485378 -0.030538 -0.030538 3 H 0.332483 -0.030538 0.485378 -0.030538 4 H 0.332483 -0.030538 -0.030538 0.485378 Mulliken charges: 1 1 N -0.729642 2 H 0.243214 3 H 0.243214 4 H 0.243214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8609 Tot= 1.8609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1979 YY= -6.1979 ZZ= -8.8015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8679 YY= 0.8679 ZZ= -1.7358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7875 ZZZ= -1.6634 XYY= 0.0000 XXY= -0.7875 XXZ= -0.8785 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8785 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6654 YYYY= -9.6654 ZZZZ= -9.8164 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2218 XXZZ= -3.2859 YYZZ= -3.2859 XXYZ= 0.3159 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194449705651D+01 E-N=-1.557659667970D+02 KE= 5.629562196536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.539867 22.082644 2 O -1.136444 1.776962 3 O -0.618771 1.290485 4 O -0.618771 1.290485 5 O -0.423018 1.585147 6 V 0.220791 0.884657 7 V 0.322103 0.871664 8 V 0.322103 0.871664 9 V 0.892584 1.656747 10 V 0.892584 1.656747 11 V 0.962354 2.673330 12 V 1.156138 3.009861 13 V 1.156138 3.009861 14 V 1.157128 2.655526 15 V 1.356847 2.031998 16 V 1.690395 2.414546 17 V 1.690395 2.414546 18 V 2.132262 2.881299 19 V 2.400421 2.926045 20 V 2.559140 3.208283 21 V 2.559140 3.208283 22 V 2.683709 3.453164 23 V 2.683709 3.453164 24 V 3.122069 3.737652 25 V 3.298005 3.938849 26 V 3.298005 3.938849 27 V 3.590374 5.752842 28 V 3.818249 5.464173 29 V 3.818249 5.464173 30 V 4.315540 8.927869 Total kinetic energy from orbitals= 5.605144643810D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51072 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35078 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35078 8 N 1 py Ryd( 3p) 0.00710 9 N 1 pz Val( 2p) 1.80743 10 N 1 pz Ryd( 3p) 0.02012 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00817 13 N 1 dyz Ryd( 3d) 0.00817 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00732 16 H 2 S Val( 1S) 0.63078 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00098 21 H 3 S Val( 1S) 0.63078 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00098 26 H 4 S Val( 1S) 0.63078 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00098 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09172 1.99968 6.01972 0.07232 8.09172 H 2 0.36391 0.00000 0.63078 0.00531 0.63609 H 3 0.36391 0.00000 0.63078 0.00531 0.63609 H 4 0.36391 0.00000 0.63078 0.00531 0.63609 ======================================================================= * Total * 0.00000 1.99968 7.91206 0.08826 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9839% of 2) Valence 7.91206 ( 98.9008% of 8) Natural Minimal Basis 9.91174 ( 99.1174% of 10) Natural Rydberg Basis 0.08826 ( 0.8826% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86799 0.13201 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86831 ( 98.354% of 8) ================== ============================ Total Lewis 9.86799 ( 98.680% of 10) ----------------------------------------------------- Valence non-Lewis 0.06428 ( 0.643% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13201 ( 1.320% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96699) BD ( 1) N 1 - H 2 ( 68.67%) 0.8286* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) 0.0003 0.4996 0.0044 0.0026 0.0000 0.0000 0.8147 0.0258 -0.2892 0.0063 0.0000 0.0000 -0.0417 -0.0226 -0.0048 ( 31.33%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96699) BD ( 1) N 1 - H 3 ( 68.67%) 0.8286* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) 0.0003 0.4996 0.0044 0.0026 -0.7056 -0.0223 -0.4074 -0.0129 -0.2892 0.0063 0.0195 0.0361 0.0208 0.0113 -0.0048 ( 31.33%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96699) BD ( 1) N 1 - H 4 ( 68.67%) 0.8286* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) 0.0003 0.4996 0.0044 0.0026 0.7056 0.0223 -0.4074 -0.0129 -0.2892 0.0063 -0.0195 -0.0361 0.0208 0.0113 -0.0048 ( 31.33%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.04%)p 2.99( 74.84%)d 0.00( 0.12%) 0.0002 0.5003 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8636 -0.0501 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.81%)p11.69( 91.30%)d 0.11( 0.89%) 0.0000 0.0169 0.2789 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0527 0.9541 0.0000 0.0000 0.0000 0.0000 0.0945 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.94%)d 0.41( 29.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0500 0.8408 0.0000 0.0000 0.0000 0.0000 -0.1814 -0.5076 0.0000 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.94%)d 0.41( 29.06%) 0.0000 0.0000 0.0000 0.0000 -0.0500 0.8408 0.0000 0.0000 0.0000 0.0000 -0.5076 -0.1814 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.18%)d83.51( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1032 0.0000 0.0000 0.0000 0.0000 -0.4845 0.8680 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.18%)d83.51( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1032 0.0000 0.0000 0.0000 0.0000 0.8680 -0.4845 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.31%)p 0.01( 0.12%)d 4.77( 82.57%) 0.0000 -0.0234 0.4119 0.0541 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0286 0.0000 0.0000 0.0000 0.0000 -0.9087 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.21%)d 2.54( 71.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.5305 0.0000 0.0000 0.0000 0.0000 0.4595 0.7119 0.0000 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.21%)d 2.54( 71.79%) 0.0000 0.0000 0.0000 0.0000 0.0264 0.5305 0.0000 0.0000 0.0000 0.0000 0.7119 0.4595 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.53%)p 0.11( 8.45%)d 0.20( 15.02%) 0.0000 0.0040 0.8578 -0.1715 0.0000 0.0000 0.0000 0.0000 0.0057 -0.2906 0.0000 0.0000 0.0000 0.0000 0.3876 15. (0.00018) RY*(10) N 1 s( 98.41%)p 0.00( 0.20%)d 0.01( 1.39%) 0.0000 0.0006 0.1285 0.9837 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0438 0.0000 0.0000 0.0000 0.0000 0.1179 16. (0.00299) RY*( 1) H 2 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9665 0.0000 0.2133 -0.1422 17. (0.00104) RY*( 2) H 2 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.0000 0.4248 0.9044 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.47%)p14.47( 93.53%) -0.0206 0.2534 0.0000 -0.8795 0.4022 20. (0.00299) RY*( 1) H 3 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9665 -0.1847 -0.1066 -0.1422 21. (0.00104) RY*( 2) H 3 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 -0.3679 -0.2124 0.9044 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.47( 93.53%) -0.0206 0.2534 0.7617 0.4398 0.4022 24. (0.00299) RY*( 1) H 4 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9665 0.1847 -0.1066 -0.1422 25. (0.00104) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.3679 -0.2124 0.9044 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.47( 93.53%) -0.0206 0.2534 -0.7617 0.4398 0.4022 28. (0.02143) BD*( 1) N 1 - H 2 ( 31.33%) 0.5598* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0044 -0.0026 0.0000 0.0000 -0.8147 -0.0258 0.2892 -0.0063 0.0000 0.0000 0.0417 0.0226 0.0048 ( 68.67%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02143) BD*( 1) N 1 - H 3 ( 31.33%) 0.5598* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0044 -0.0026 0.7056 0.0223 0.4074 0.0129 0.2892 -0.0063 -0.0195 -0.0361 -0.0208 -0.0113 0.0048 ( 68.67%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02143) BD*( 1) N 1 - H 4 ( 31.33%) 0.5598* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0044 -0.0026 -0.7056 -0.0223 0.4074 0.0129 0.2892 -0.0063 0.0195 0.0361 -0.0208 -0.0113 0.0048 ( 68.67%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96699 2. BD ( 1) N 1 - H 3 1.96699 3. BD ( 1) N 1 - H 4 1.96699 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02143 29. BD*( 1) N 1 - H 3 0.02143 30. BD*( 1) N 1 - H 4 0.02143 ------------------------------- Total Lewis 9.86799 ( 98.6799%) Valence non-Lewis 0.06428 ( 0.6428%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000452147 2 1 0.000000000 0.000220897 -0.000150716 3 1 -0.000191302 -0.000110448 -0.000150716 4 1 0.000191302 -0.000110448 -0.000150716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452147 RMS 0.000186853 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9403012210 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000189 0.000000 0.000000 Rot= 1.000000 0.000000 0.000084 0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950374223 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6135423588D-02 E2= -0.2107336248D-01 alpha-beta T2 = 0.4165003957D-01 E2= -0.1460275344D+00 beta-beta T2 = 0.6135423588D-02 E2= -0.2107336248D-01 ANorm= 0.1026606491D+01 E2 = -0.1881742593D+00 EUMP2 = -0.56383211681647D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23311399D-02 E3= -0.12765776D-01 EUMP3= -0.56395977458D+02 E4(DQ)= -0.15496728D-02 UMP4(DQ)= -0.56397527130D+02 E4(SDQ)= -0.21378434D-02 UMP4(SDQ)= -0.56398115301D+02 DE(Corr)= -0.19858776 E(Corr)= -56.393625185 NORM(A)= 0.10302039D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20224261 E(CORR)= -56.397280028 Delta=-3.65D-03 NORM(A)= 0.10320365D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20326962 E(CORR)= -56.398307045 Delta=-1.03D-03 NORM(A)= 0.10323291D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349516 E(CORR)= -56.398532581 Delta=-2.26D-04 NORM(A)= 0.10323677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350886 E(CORR)= -56.398546286 Delta=-1.37D-05 NORM(A)= 0.10323704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350906 E(CORR)= -56.398546486 Delta=-2.01D-07 NORM(A)= 0.10323715D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350907 E(CORR)= -56.398546491 Delta=-4.10D-09 NORM(A)= 0.10323721D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350918 E(CORR)= -56.398546598 Delta=-1.08D-07 NORM(A)= 0.10323722D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350913 E(CORR)= -56.398546556 Delta= 4.25D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350910 E(CORR)= -56.398546527 Delta= 2.89D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398546515 Delta= 1.17D-08 NORM(A)= 0.10323721D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350909 E(CORR)= -56.398546512 Delta= 3.18D-09 NORM(A)= 0.10323721D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011512D+00 E(Z)= -0.56395152546D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011511D+00 E(Z)= -0.56395152536D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011513D+00 E(Z)= -0.56395152549D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011512D+00 E(Z)= -0.56395152546D+02 NORM(A)= 0.10323721D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20011512D+00 E(Z)= -0.56395152545D+02 NORM(A)= 0.10311403D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966553D+00 E(Z)= -0.56394702954D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966510D+00 E(Z)= -0.56394702523D+02 NORM(A)= 0.10311390D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966535D+00 E(Z)= -0.56394702775D+02 NORM(A)= 0.10311389D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966544D+00 E(Z)= -0.56394702858D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966543D+00 E(Z)= -0.56394702853D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966541D+00 E(Z)= -0.56394702833D+02 NORM(A)= 0.10311388D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19966541D+00 E(Z)= -0.56394702830D+02 NORM(A)= 0.10311388D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.64D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54006 -1.13637 -0.61867 -0.61843 -0.42319 Alpha virt. eigenvalues -- 0.22068 0.32198 0.32198 0.89234 0.89267 Alpha virt. eigenvalues -- 0.96232 1.15584 1.15589 1.15709 1.35733 Alpha virt. eigenvalues -- 1.69002 1.69037 2.13105 2.40049 2.55903 Alpha virt. eigenvalues -- 2.55965 2.68205 2.68259 3.12284 3.29652 Alpha virt. eigenvalues -- 3.29692 3.58891 3.81774 3.81801 4.31489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54006 -1.13637 -0.61867 -0.61843 -0.42319 1 1 N 1S 0.99506 -0.19859 0.00004 -0.00004 -0.06607 2 2S 0.02464 0.40879 -0.00008 0.00008 0.15215 3 2PX 0.00000 0.00007 0.32916 -0.32870 0.00006 4 2PY 0.00000 0.00000 0.32867 0.32919 0.00000 5 2PZ -0.00176 -0.08209 -0.00003 0.00003 0.55028 6 3S -0.00163 0.41845 -0.00013 0.00013 0.29451 7 3PX 0.00000 0.00003 0.18255 -0.18235 0.00004 8 3PY 0.00000 0.00000 0.18228 0.18263 0.00000 9 3PZ 0.00084 -0.04125 -0.00002 0.00002 0.47172 10 4XX -0.00310 -0.00128 -0.01144 -0.01146 0.00598 11 4YY -0.00310 -0.00128 0.01144 0.01146 0.00598 12 4ZZ -0.00313 -0.00412 0.00000 0.00000 -0.02825 13 4XY 0.00000 0.00001 -0.01320 0.01324 -0.00001 14 4XZ 0.00000 -0.00001 -0.02303 0.02299 0.00001 15 4YZ 0.00000 0.00000 -0.02300 -0.02303 0.00000 16 2 H 1S 0.00004 0.14378 0.19829 0.19837 -0.06837 17 2S 0.00049 0.01811 0.13350 0.13369 -0.05547 18 3PX 0.00000 -0.00001 0.00822 -0.00825 0.00000 19 3PY 0.00033 -0.01877 -0.00908 -0.00906 0.00732 20 3PZ -0.00013 0.00591 0.00637 0.00638 0.01334 21 3 H 1S 0.00004 0.14377 -0.27095 0.07246 -0.06842 22 2S 0.00049 0.01810 -0.18243 0.04883 -0.05552 23 3PX -0.00029 0.01626 -0.01224 -0.00276 -0.00634 24 3PY -0.00017 0.00938 -0.00360 0.01140 -0.00366 25 3PZ -0.00013 0.00591 -0.00872 0.00233 0.01334 26 4 H 1S 0.00004 0.14380 0.07273 -0.27090 -0.06832 27 2S 0.00050 0.01811 0.04896 -0.18255 -0.05542 28 3PX 0.00029 -0.01626 0.00274 0.01224 0.00633 29 3PY -0.00017 0.00939 0.01141 -0.00358 -0.00366 30 3PZ -0.00013 0.00591 0.00234 -0.00871 0.01335 6 7 8 9 10 V V V V V Eigenvalues -- 0.22068 0.32198 0.32198 0.89234 0.89267 1 1 N 1S -0.12479 -0.00001 0.00001 0.00004 0.00004 2 2S 0.09785 0.00004 -0.00004 0.00010 0.00010 3 2PX 0.00005 -0.23629 0.23908 -0.24747 -0.24746 4 2PY 0.00000 0.23909 0.23628 0.24742 -0.24751 5 2PZ -0.15101 -0.00002 0.00002 -0.00007 -0.00007 6 3S 1.97547 -0.00004 0.00004 -0.00034 -0.00034 7 3PX 0.00033 -0.79027 0.80001 0.79341 0.79447 8 3PY 0.00000 0.79963 0.79065 -0.79326 0.79461 9 3PZ -0.51647 -0.00002 0.00002 0.00022 0.00022 10 4XX -0.04031 -0.00311 -0.00307 -0.08044 0.08082 11 4YY -0.04031 0.00309 0.00309 0.08068 -0.08059 12 4ZZ -0.03862 0.00001 -0.00001 0.00000 0.00000 13 4XY 0.00000 0.00355 -0.00359 0.09324 0.09297 14 4XZ -0.00002 0.01584 -0.01605 0.06027 0.06034 15 4YZ 0.00000 -0.01603 -0.01586 -0.06026 0.06035 16 2 H 1S -0.02695 -0.03605 -0.03546 0.54656 -0.54645 17 2S -0.97601 -1.26522 -1.25149 -0.07850 0.07688 18 3PX -0.00001 -0.00267 0.00271 0.03379 0.03388 19 3PY 0.00057 0.00950 0.00941 -0.00571 0.00587 20 3PZ 0.00086 -0.00114 -0.00112 -0.01018 0.01026 21 3 H 1S -0.02698 -0.01287 0.04886 0.20068 0.74678 22 2S -0.97606 -0.45103 1.72151 -0.02891 -0.10540 23 3PX -0.00049 -0.00477 0.01072 0.02487 0.00063 24 3PY -0.00028 0.00151 0.00730 -0.03899 0.01473 25 3PZ 0.00086 -0.00041 0.00154 -0.00373 -0.01398 26 4 H 1S -0.02691 0.04883 -0.01330 -0.74629 -0.19939 27 2S -0.97596 1.71637 -0.47015 0.10686 0.02796 28 3PX 0.00049 -0.01066 0.00489 0.00068 0.02502 29 3PY -0.00029 0.00731 0.00139 -0.01463 0.03895 30 3PZ 0.00086 0.00154 -0.00042 0.01393 0.00375 11 12 13 14 15 V V V V V Eigenvalues -- 0.96232 1.15584 1.15589 1.15709 1.35733 1 1 N 1S 0.00781 0.00130 -0.00132 0.06356 -0.08876 2 2S -0.21659 -0.01431 0.01447 -0.71323 -1.46652 3 2PX 0.00008 0.63796 -0.62663 -0.02568 -0.00004 4 2PY 0.00000 -0.62696 -0.63815 -0.00037 0.00000 5 2PZ -0.95122 0.00351 -0.00354 0.17017 0.18758 6 3S 0.08561 0.02330 -0.02356 1.17547 3.96872 7 3PX -0.00035 -1.05765 1.03914 0.04179 0.00113 8 3PY 0.00000 1.03940 1.05822 0.00061 0.00000 9 3PZ 1.10809 -0.00121 0.00122 -0.06347 -0.78117 10 4XX -0.10317 -0.12005 -0.12482 0.05840 -0.39605 11 4YY -0.10317 0.12246 0.12239 0.05855 -0.39605 12 4ZZ -0.07373 -0.00492 0.00497 -0.24285 -0.06996 13 4XY -0.00004 0.14277 -0.13985 -0.00561 -0.00011 14 4XZ 0.00001 0.10585 -0.10412 -0.00455 0.00039 15 4YZ 0.00000 -0.10403 -0.10604 -0.00006 0.00000 16 2 H 1S 0.06310 0.31934 0.29986 0.61603 -0.32890 17 2S 0.10815 -1.03816 -1.03358 -0.58720 -0.76237 18 3PX -0.00004 0.03591 -0.03495 -0.00135 -0.00008 19 3PY -0.05600 0.13004 0.12720 0.13265 -0.01815 20 3PZ 0.00332 -0.06636 -0.06796 0.00746 -0.08280 21 3 H 1S 0.06303 0.12970 -0.43458 0.60438 -0.32843 22 2S 0.10805 -0.40370 1.42310 -0.55000 -0.76242 23 3PX 0.04849 -0.02032 0.16083 -0.11122 0.01573 24 3PY 0.02799 -0.06744 0.07737 -0.06337 0.00912 25 3PZ 0.00333 -0.02523 0.09133 0.00996 -0.08296 26 4 H 1S 0.06317 -0.41134 0.09662 0.62713 -0.32937 27 2S 0.10824 1.40652 -0.35379 -0.62256 -0.76232 28 3PX -0.04850 -0.15645 0.01272 0.11831 -0.01571 29 3PY 0.02801 0.07583 -0.06343 -0.06919 0.00903 30 3PZ 0.00332 0.09209 -0.02388 0.00509 -0.08264 16 17 18 19 20 V V V V V Eigenvalues -- 1.69002 1.69037 2.13105 2.40049 2.55903 1 1 N 1S 0.00003 -0.00003 -0.07033 0.00000 -0.00002 2 2S 0.00030 -0.00030 -0.61005 0.00000 -0.00024 3 2PX 0.01926 -0.01919 -0.00008 0.00000 -0.09459 4 2PY 0.01925 0.01920 0.00000 0.00058 -0.09431 5 2PZ -0.00012 0.00012 0.01088 0.00000 0.00001 6 3S -0.00085 0.00085 1.88973 0.00000 0.00072 7 3PX 0.09614 -0.09610 0.00033 -0.00001 0.48705 8 3PY 0.09609 0.09614 0.00000 -0.00248 0.48560 9 3PZ 0.00009 -0.00009 -0.66520 0.00000 -0.00020 10 4XX -0.24638 -0.24642 0.24100 0.00147 -0.23895 11 4YY 0.24700 0.24580 0.24099 -0.00147 0.23913 12 4ZZ -0.00042 0.00042 -0.87686 0.00000 -0.00021 13 4XY -0.28437 0.28466 0.00038 0.00000 -0.27625 14 4XZ 0.36499 -0.36518 -0.00016 0.00000 -0.11128 15 4YZ 0.36482 0.36535 0.00000 0.00115 -0.11095 16 2 H 1S -0.05118 -0.05144 -0.47852 0.00208 -0.33917 17 2S -0.01099 -0.01130 -0.26414 0.00018 -0.02822 18 3PX -0.19731 0.19714 0.00049 0.58798 -0.27296 19 3PY 0.07117 0.07052 -0.00020 0.00093 -0.32953 20 3PZ 0.19494 0.19465 0.23842 0.00121 -0.29268 21 3 H 1S 0.07023 -0.01892 -0.47856 -0.00105 0.46363 22 2S 0.01534 -0.00423 -0.26405 -0.00009 0.03827 23 3PX 0.11987 0.11230 0.00028 -0.29371 -0.34160 24 3PY -0.01433 -0.24618 -0.00012 0.51028 -0.31071 25 3PZ -0.26583 0.07118 0.23863 -0.00061 0.40040 26 4 H 1S -0.01864 0.06996 -0.47847 -0.00104 -0.12490 27 2S -0.00393 0.01511 -0.26423 -0.00009 -0.01047 28 3PX -0.11220 -0.11993 -0.00007 -0.29426 -0.29284 29 3PY -0.24639 -0.01394 0.00032 -0.50812 -0.26447 30 3PZ 0.07142 -0.26637 0.23821 -0.00060 -0.10770 21 22 23 24 25 V V V V V Eigenvalues -- 2.55965 2.68205 2.68259 3.12284 3.29652 1 1 N 1S 0.00002 0.00000 0.00000 0.00311 0.00001 2 2S 0.00024 -0.00001 0.00001 -0.14333 -0.00053 3 2PX 0.09413 -0.14706 0.14724 -0.00032 -0.01568 4 2PY -0.09441 0.14713 0.14717 0.00000 0.01564 5 2PZ -0.00001 0.00003 -0.00003 -0.11420 0.00056 6 3S -0.00072 -0.00002 0.00002 0.37420 -0.00034 7 3PX -0.48474 0.02384 -0.02366 0.00031 0.26054 8 3PY 0.48618 -0.02385 -0.02365 0.00000 -0.25996 9 3PZ 0.00020 0.00015 -0.00016 -0.48633 0.00042 10 4XX -0.23922 0.27563 0.27548 -0.30155 -0.46605 11 4YY 0.23905 -0.27517 -0.27594 -0.30155 0.46605 12 4ZZ 0.00021 -0.00041 0.00041 0.77655 -0.00077 13 4XY 0.27591 -0.31853 0.31783 0.00094 0.54051 14 4XZ 0.11050 -0.43264 0.43289 -0.00130 -0.40959 15 4YZ -0.11083 0.43285 0.43268 0.00000 0.40868 16 2 H 1S -0.33920 0.28039 0.28014 -0.06545 0.00710 17 2S -0.02749 -0.17852 -0.17847 -0.11639 0.11212 18 3PX 0.27509 0.18609 -0.18690 -0.00059 -0.56022 19 3PY -0.33092 0.06864 0.06909 0.30347 -0.08076 20 3PZ -0.29338 -0.38627 -0.38616 0.56369 -0.27372 21 3 H 1S -0.12340 0.10269 -0.38265 -0.06533 0.00267 22 2S -0.00992 -0.06538 0.24377 -0.11660 0.04151 23 3PX 0.29085 0.10569 0.11566 -0.26318 -0.35552 24 3PY -0.26302 -0.23338 -0.01257 -0.15142 0.67698 25 3PZ -0.10682 -0.14161 0.52798 0.56286 -0.10105 26 4 H 1S 0.46305 -0.38306 0.10248 -0.06557 -0.00950 27 2S 0.03784 0.24388 -0.06529 -0.11619 -0.15274 28 3PX 0.33943 -0.11554 -0.10540 0.26245 0.19618 29 3PY -0.31411 -0.01159 -0.23308 -0.15205 0.12173 30 3PZ 0.40018 0.52718 -0.14112 0.56452 0.37399 26 27 28 29 30 V V V V V Eigenvalues -- 3.29692 3.58891 3.81774 3.81801 4.31489 1 1 N 1S -0.00001 -0.19243 0.00008 -0.00008 -0.43340 2 2S 0.00053 0.75419 -0.00039 0.00039 0.92909 3 2PX 0.01616 0.00050 0.62525 -0.62632 -0.00009 4 2PY 0.01619 0.00000 0.62663 0.62493 0.00000 5 2PZ -0.00056 -0.43981 0.00000 0.00000 0.39216 6 3S 0.00034 1.90020 -0.00024 0.00023 2.56446 7 3PX -0.25976 0.00106 0.66357 -0.66429 0.00018 8 3PY -0.26034 0.00000 0.66503 0.66282 0.00000 9 3PZ -0.00042 -0.37990 -0.00012 0.00013 -0.18616 10 4XX -0.46875 -0.06780 -0.58892 -0.58798 -1.76898 11 4YY 0.46875 -0.06780 0.58934 0.58757 -1.76898 12 4ZZ 0.00077 -0.66788 0.00039 -0.00039 -1.35326 13 4XY -0.53891 0.00147 -0.67731 0.68166 -0.00107 14 4XZ 0.40830 -0.00118 -0.62430 0.62486 0.00012 15 4YZ 0.40922 0.00000 -0.62568 -0.62347 0.00000 16 2 H 1S 0.00683 -0.44309 -0.75879 -0.75641 0.43142 17 2S 0.11147 -0.42444 -0.42852 -0.42709 -0.38634 18 3PX 0.55876 -0.00039 -0.05215 0.05406 -0.00004 19 3PY -0.07955 0.67593 0.78369 0.78120 -0.42528 20 3PZ -0.27409 -0.29113 -0.32632 -0.32617 0.24505 21 3 H 1S -0.00953 -0.44288 1.03445 -0.27874 0.43176 22 2S -0.15268 -0.42413 0.58434 -0.15743 -0.38636 23 3PX -0.19824 -0.58540 0.93501 -0.21331 0.36857 24 3PY 0.12349 -0.33734 0.51742 -0.20641 0.21256 25 3PZ 0.37433 -0.29147 0.44531 -0.12032 0.24532 26 4 H 1S 0.00243 -0.44330 -0.27586 1.03536 0.43108 27 2S 0.04033 -0.42476 -0.15575 0.58444 -0.38633 28 3PX 0.35794 0.58534 0.21020 -0.93573 -0.36804 29 3PY 0.67612 -0.33859 -0.20564 0.51776 0.21273 30 3PZ -0.09946 -0.29079 -0.11851 0.44601 0.24479 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.13773 0.41409 3 2PX 0.00001 -0.00003 0.45619 4 2PY 0.00000 0.00000 -0.00004 0.45619 5 2PZ -0.04228 0.09440 0.00002 0.00000 0.62821 6 3S -0.20626 0.42484 -0.00008 0.00000 0.25763 7 3PX 0.00001 -0.00002 0.22593 -0.00006 0.00002 8 3PY 0.00000 0.00000 -0.00006 0.22593 0.00000 9 3PZ -0.04571 0.10384 0.00003 0.00000 0.49649 10 4XX -0.00523 -0.00470 0.00001 -0.01348 0.00579 11 4YY -0.00523 -0.00470 0.00000 0.01348 0.00579 12 4ZZ 0.00061 -0.01807 0.00000 0.00000 -0.03292 13 4XY 0.00000 0.00001 -0.01557 0.00004 -0.00001 14 4XZ 0.00000 0.00000 -0.02890 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.02890 0.00000 16 2 H 1S -0.04688 0.09351 0.00014 0.25179 -0.09661 17 2S 0.00123 -0.00398 0.00000 0.17236 -0.06636 18 3PX 0.00001 -0.00001 0.01099 -0.00002 0.00000 19 3PY 0.00699 -0.01334 -0.00002 -0.00952 0.00980 20 3PZ -0.00436 0.00900 0.00001 0.00754 0.01400 21 3 H 1S -0.04689 0.09353 -0.21807 -0.12583 -0.09664 22 2S 0.00122 -0.00396 -0.14925 -0.08607 -0.06640 23 3PX -0.00605 0.01155 -0.00440 -0.00889 -0.00849 24 3PY -0.00349 0.00667 -0.00888 0.00586 -0.00490 25 3PZ -0.00436 0.00900 -0.00653 -0.00377 0.01400 26 4 H 1S -0.04686 0.09348 0.21805 -0.12597 -0.09658 27 2S 0.00124 -0.00400 0.14928 -0.08629 -0.06632 28 3PX 0.00605 -0.01155 -0.00439 0.00888 0.00848 29 3PY -0.00349 0.00667 0.00888 0.00586 -0.00490 30 3PZ -0.00436 0.00900 0.00653 -0.00377 0.01401 6 7 8 9 10 6 3S 0.53541 7 3PX -0.00004 0.12472 8 3PY 0.00000 -0.00005 0.12472 9 3PZ 0.25956 0.00002 0.00000 0.44648 10 4XX 0.00003 0.00001 -0.00549 0.00731 0.00557 11 4YY 0.00003 0.00000 0.00549 0.00731 -0.00123 12 4ZZ -0.02231 0.00000 0.00000 -0.02849 -0.00195 13 4XY 0.00001 -0.00633 0.00002 -0.00001 0.00000 14 4XZ 0.00001 -0.01390 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 -0.01390 0.00000 0.00094 16 2 H 1S 0.07113 0.00005 0.13328 -0.07327 -0.00972 17 2S -0.02130 -0.00002 0.09357 -0.05764 -0.00610 18 3PX -0.00001 0.00623 -0.00001 0.00000 0.00000 19 3PY -0.01049 -0.00001 -0.00499 0.00727 0.00056 20 3PZ 0.01276 0.00000 0.00415 0.01316 -0.00007 21 3 H 1S 0.07118 -0.11542 -0.06659 -0.07330 0.00310 22 2S -0.02127 -0.08102 -0.04671 -0.05768 0.00261 23 3PX 0.00908 -0.00218 -0.00486 -0.00630 -0.00031 24 3PY 0.00524 -0.00486 0.00342 -0.00363 -0.00010 25 3PZ 0.01277 -0.00359 -0.00207 0.01316 0.00042 26 4 H 1S 0.07109 0.11543 -0.06670 -0.07323 0.00311 27 2S -0.02133 0.08105 -0.04686 -0.05761 0.00262 28 3PX -0.00908 -0.00218 0.00486 0.00629 0.00031 29 3PY 0.00524 0.00486 0.00342 -0.00364 -0.00010 30 3PZ 0.01276 0.00359 -0.00207 0.01316 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00738 0.00171 0.00002 -0.00001 -0.01779 17 2S 0.00552 0.00317 0.00002 0.00000 -0.01267 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00544 0.00172 0.00854 0.01540 0.00889 22 2S -0.00319 0.00317 0.00580 0.01097 0.00633 23 3PX -0.00038 0.00017 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00544 0.00171 -0.00855 -0.01540 0.00890 27 2S -0.00320 0.00316 -0.00582 -0.01098 0.00634 28 3PX 0.00038 -0.00016 0.00016 0.00024 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22132 17 2S 0.12804 0.09166 18 3PX -0.00001 -0.00001 0.00104 19 3PY -0.01270 -0.00456 0.00000 0.00171 20 3PZ 0.00434 0.00104 0.00000 -0.00017 0.00141 21 3 H 1S -0.02717 -0.04035 -0.00551 -0.00313 -0.00236 22 2S -0.04035 -0.03168 -0.00389 0.00034 -0.00275 23 3PX -0.00003 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00634 0.00321 -0.00019 -0.00050 0.00010 25 3PZ -0.00236 -0.00275 -0.00013 0.00004 0.00033 26 4 H 1S -0.02711 -0.04040 0.00551 -0.00315 -0.00236 27 2S -0.04039 -0.03178 0.00390 0.00033 -0.00275 28 3PX 0.00003 0.00224 -0.00013 0.00045 0.00010 29 3PY 0.00635 0.00321 0.00018 -0.00050 0.00010 30 3PZ -0.00236 -0.00275 0.00013 0.00003 0.00033 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.12801 0.09161 23 3PX 0.01100 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00434 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02714 -0.04038 0.00548 -0.00320 -0.00236 27 2S -0.04037 -0.03173 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22133 27 2S 0.12808 0.09171 28 3PX -0.01100 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00434 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.03061 0.41409 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00000 0.00000 0.00000 0.45619 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62821 6 3S -0.03545 0.32947 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25783 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00162 0.02440 0.00000 0.07584 0.01226 17 2S 0.00010 -0.00169 0.00000 0.03095 0.00502 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00397 0.00000 0.00289 0.00187 20 3PZ -0.00009 0.00113 0.00000 0.00144 0.00096 21 3 H 1S -0.00162 0.02440 0.05688 0.01895 0.01227 22 2S 0.00010 -0.00168 0.02321 0.00773 0.00502 23 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02439 0.05688 0.01897 0.01226 27 2S 0.00010 -0.00170 0.02322 0.00775 0.00502 28 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53541 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.12472 9 3PZ 0.00000 0.00000 0.00000 0.44648 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02898 0.00000 0.06803 0.01576 -0.00141 17 2S -0.01501 0.00000 0.04631 0.01202 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02900 0.05102 0.01699 0.01576 0.00118 22 2S -0.01498 0.03473 0.01156 0.01203 0.00111 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02897 0.05102 0.01702 0.01575 0.00118 27 2S -0.01503 0.03474 0.01160 0.01201 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00339 0.00034 0.00000 0.00000 0.00408 17 2S 0.00245 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00202 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22132 17 2S 0.08429 0.09166 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00777 0.00012 0.00011 0.00000 22 2S -0.00777 -0.01489 0.00023 -0.00004 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00780 0.00012 0.00011 0.00000 27 2S -0.00779 -0.01495 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.08427 0.09161 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01492 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22133 27 2S 0.08431 0.09171 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77889 3 2PX 0.74266 4 2PY 0.74266 5 2PZ 0.94639 6 3S 0.86582 7 3PX 0.41671 8 3PY 0.41671 9 3PZ 0.79779 10 4XX 0.00212 11 4YY 0.00212 12 4ZZ -0.01568 13 4XY 0.00932 14 4XZ 0.01408 15 4YZ 0.01408 16 2 H 1S 0.51863 17 2S 0.21060 18 3PX 0.00507 19 3PY 0.01341 20 3PZ 0.00918 21 3 H 1S 0.51862 22 2S 0.21056 23 3PX 0.01133 24 3PY 0.00716 25 3PZ 0.00918 26 4 H 1S 0.51865 27 2S 0.21063 28 3PX 0.01132 29 3PY 0.00716 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732501 0.332272 0.332282 0.332262 2 H 0.332272 0.485728 -0.030504 -0.030602 3 H 0.332282 -0.030504 0.485622 -0.030553 4 H 0.332262 -0.030602 -0.030553 0.485833 Mulliken charges: 1 1 N -0.729318 2 H 0.243106 3 H 0.243153 4 H 0.243059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -1.8637 Tot= 1.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2009 YY= -6.2009 ZZ= -8.8030 XY= 0.0021 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8674 YY= 0.8674 ZZ= -1.7347 XY= 0.0021 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= 0.7867 ZZZ= -1.6839 XYY= 0.0004 XXY= -0.7867 XXZ= -0.8840 XZZ= -0.0005 YZZ= 0.0000 YYZ= -0.8840 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6733 YYYY= -9.6733 ZZZZ= -9.8282 XXXY= -0.0005 XXXZ= 0.0004 YYYX= 0.0008 YYYZ= -0.3159 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -3.2244 XXZZ= -3.2885 YYZZ= -3.2885 XXYZ= 0.3159 YYXZ= -0.0003 ZZXY= -0.0001 N-N= 1.194030122103D+01 E-N=-1.557565112560D+02 KE= 5.629422159539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540061 22.082701 2 O -1.136370 1.776666 3 O -0.618666 1.290116 4 O -0.618427 1.290189 5 O -0.423189 1.585245 6 V 0.220680 0.884726 7 V 0.321980 0.872198 8 V 0.321985 0.872043 9 V 0.892342 1.656623 10 V 0.892671 1.656787 11 V 0.962319 2.673084 12 V 1.155842 3.009675 13 V 1.155890 3.009770 14 V 1.157085 2.656513 15 V 1.357334 2.031970 16 V 1.690023 2.414076 17 V 1.690371 2.414396 18 V 2.131051 2.880004 19 V 2.400495 2.926047 20 V 2.559029 3.207968 21 V 2.559647 3.208353 22 V 2.682048 3.451799 23 V 2.682586 3.452199 24 V 3.122844 3.738341 25 V 3.296524 3.937286 26 V 3.296917 3.937810 27 V 3.588906 5.748696 28 V 3.817744 5.461536 29 V 3.818006 5.460912 30 V 4.314885 8.929764 Total kinetic energy from orbitals= 5.604983407896D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51141 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35072 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35072 8 N 1 py Ryd( 3p) 0.00710 9 N 1 pz Val( 2p) 1.80677 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63082 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63079 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63085 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09160 1.99968 6.01961 0.07231 8.09160 H 2 0.36387 0.00000 0.63082 0.00531 0.63613 H 3 0.36390 0.00000 0.63079 0.00531 0.63610 H 4 0.36383 0.00000 0.63085 0.00532 0.63617 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86791 0.13209 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86823 ( 98.353% of 8) ================== ============================ Total Lewis 9.86791 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06437 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13209 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96696) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 0.0004 0.0000 0.8147 0.0258 -0.2898 0.0064 0.0001 -0.0001 -0.0417 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96697) BD ( 1) N 1 - H 3 ( 68.67%) 0.8286* N 1 s( 24.94%)p 3.00( 74.83%)d 0.01( 0.23%) 0.0003 0.4994 0.0044 0.0026 -0.7056 -0.0223 -0.4071 -0.0129 -0.2899 0.0064 0.0195 0.0361 0.0209 0.0113 -0.0047 ( 31.33%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.92%)p 3.00( 74.86%)d 0.01( 0.23%) 0.0003 0.4991 0.0044 0.0026 0.7055 0.0223 -0.4076 -0.0129 -0.2897 0.0064 -0.0195 -0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.15%)p 2.97( 74.73%)d 0.00( 0.12%) 0.0002 0.5014 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8630 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0168 0.2794 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0526 0.9539 0.0000 -0.0001 0.0000 0.0000 0.0946 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0499 0.8409 0.0000 0.0000 0.0003 -0.0004 -0.1816 -0.5074 0.0000 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0005 0.0000 0.0499 -0.8409 0.0000 0.0004 0.0000 -0.0001 0.5074 0.1816 0.0003 0.0005 -0.0002 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0003 0.0001 -0.0343 0.1033 0.0000 0.0000 0.0000 -0.0001 0.4852 -0.8676 0.0004 0.0007 0.0002 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.34( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1033 0.0000 0.0000 0.0000 0.0000 0.8676 -0.4852 0.0000 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 0.0003 0.0000 0.0000 -0.0194 -0.0284 -0.0001 0.0000 0.0000 0.0000 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0265 0.5303 0.0000 0.0000 -0.0007 0.0005 0.4601 0.7116 0.0000 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0010 -0.0002 -0.0265 -0.5303 0.0000 0.0000 0.0000 -0.0004 -0.7116 -0.4601 0.0000 -0.0001 0.0004 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0008 0.0000 0.0000 0.0057 -0.2911 0.0004 0.0008 0.0000 0.0000 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0438 -0.0002 0.0001 0.0000 0.0000 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.0002 0.2133 -0.1426 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 -0.0005 0.4256 0.9040 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 1.0000 -0.0004 0.0007 19. (0.00019) RY*( 4) H 2 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 -0.0007 -0.8792 0.4029 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1847 -0.1064 -0.1427 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0396 -0.3690 -0.2125 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.4997 -0.8662 0.0004 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.7614 0.4395 0.4030 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1847 -0.1068 -0.1424 25. (0.00104) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.3682 -0.2132 0.9041 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.5003 0.8659 0.0004 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 -0.7614 0.4397 0.4028 28. (0.02146) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 -0.0004 0.0000 -0.8147 -0.0258 0.2898 -0.0064 -0.0001 0.0001 0.0417 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02145) BD*( 1) N 1 - H 3 ( 31.33%) 0.5598* N 1 s( 24.94%)p 3.00( 74.83%)d 0.01( 0.23%) -0.0003 -0.4994 -0.0044 -0.0026 0.7056 0.0223 0.4071 0.0129 0.2899 -0.0064 -0.0195 -0.0361 -0.0209 -0.0113 0.0047 ( 68.67%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02146) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.92%)p 3.00( 74.86%)d 0.01( 0.23%) -0.0003 -0.4991 -0.0044 -0.0026 -0.7055 -0.0223 0.4076 0.0129 0.2897 -0.0064 0.0195 0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 89.9 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96696 2. BD ( 1) N 1 - H 3 1.96697 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02146 29. BD*( 1) N 1 - H 3 0.02145 30. BD*( 1) N 1 - H 4 0.02146 ------------------------------- Total Lewis 9.86791 ( 98.6791%) Valence non-Lewis 0.06437 ( 0.6437%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000119139 0.000000318 -0.000006069 2 1 -0.000118218 -0.000012616 0.000002112 3 1 0.000010224 0.000074128 -0.000027004 4 1 -0.000011145 -0.000061830 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119139 RMS 0.000057449 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9366359941 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000189 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950198688 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6136940834D-02 E2= -0.2107414832D-01 alpha-beta T2 = 0.4166520935D-01 E2= -0.1460410696D+00 beta-beta T2 = 0.6136940834D-02 E2= -0.2107414832D-01 ANorm= 0.1026615357D+01 E2 = -0.1881893662D+00 EUMP2 = -0.56383209235031D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23315888D-02 E3= -0.12764284D-01 EUMP3= -0.56395973519D+02 E4(DQ)= -0.15514250D-02 UMP4(DQ)= -0.56397524944D+02 E4(SDQ)= -0.21403785D-02 UMP4(SDQ)= -0.56398113898D+02 DE(Corr)= -0.19860088 E(Corr)= -56.393620745 NORM(A)= 0.10302138D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20225809 E(CORR)= -56.397277960 Delta=-3.66D-03 NORM(A)= 0.10320488D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20328614 E(CORR)= -56.398306013 Delta=-1.03D-03 NORM(A)= 0.10323420D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351203 E(CORR)= -56.398531896 Delta=-2.26D-04 NORM(A)= 0.10323807D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352576 E(CORR)= -56.398545631 Delta=-1.37D-05 NORM(A)= 0.10323834D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352596 E(CORR)= -56.398545833 Delta=-2.02D-07 NORM(A)= 0.10323846D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352597 E(CORR)= -56.398545837 Delta=-4.10D-09 NORM(A)= 0.10323852D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352608 E(CORR)= -56.398545945 Delta=-1.08D-07 NORM(A)= 0.10323852D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352603 E(CORR)= -56.398545903 Delta= 4.26D-08 NORM(A)= 0.10323852D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352600 E(CORR)= -56.398545874 Delta= 2.90D-08 NORM(A)= 0.10323851D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352599 E(CORR)= -56.398545862 Delta= 1.17D-08 NORM(A)= 0.10323851D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20352599 E(CORR)= -56.398545859 Delta= 3.22D-09 NORM(A)= 0.10323851D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20013054D+00 E(Z)= -0.56395150404D+02 NORM(A)= 0.10323852D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20013054D+00 E(Z)= -0.56395150412D+02 NORM(A)= 0.10323851D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20013053D+00 E(Z)= -0.56395150399D+02 NORM(A)= 0.10323852D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20013054D+00 E(Z)= -0.56395150412D+02 NORM(A)= 0.10323851D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20013054D+00 E(Z)= -0.56395150408D+02 NORM(A)= 0.10311540D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968068D+00 E(Z)= -0.56394700545D+02 NORM(A)= 0.10311508D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967992D+00 E(Z)= -0.56394699792D+02 NORM(A)= 0.10311513D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968024D+00 E(Z)= -0.56394700106D+02 NORM(A)= 0.10311511D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968051D+00 E(Z)= -0.56394700375D+02 NORM(A)= 0.10311510D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968049D+00 E(Z)= -0.56394700363D+02 NORM(A)= 0.10311509D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968046D+00 E(Z)= -0.56394700330D+02 NORM(A)= 0.10311508D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19968045D+00 E(Z)= -0.56394700321D+02 NORM(A)= 0.10311508D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.16D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.69D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.36D-06 Max=1.73D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-07 Max=2.17D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.42D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.79D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-11 Max=1.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54016 -1.13619 -0.61854 -0.61832 -0.42315 Alpha virt. eigenvalues -- 0.22062 0.32182 0.32199 0.89249 0.89267 Alpha virt. eigenvalues -- 0.96234 1.15541 1.15588 1.15677 1.35720 Alpha virt. eigenvalues -- 1.69019 1.69026 2.13094 2.40018 2.55841 Alpha virt. eigenvalues -- 2.55925 2.68164 2.68230 3.12218 3.29580 Alpha virt. eigenvalues -- 3.29653 3.58802 3.81672 3.81787 4.31469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54016 -1.13619 -0.61854 -0.61832 -0.42315 1 1 N 1S 0.99506 -0.19858 0.00000 -0.00008 -0.06605 2 2S 0.02463 0.40882 0.00000 0.00015 0.15213 3 2PX 0.00000 0.00000 0.46519 0.00000 0.00000 4 2PY 0.00000 -0.00020 0.00000 0.46506 -0.00019 5 2PZ -0.00176 -0.08203 0.00000 0.00028 0.55029 6 3S -0.00163 0.41857 0.00000 0.00043 0.29448 7 3PX 0.00000 0.00000 0.25802 0.00000 0.00000 8 3PY 0.00000 -0.00004 0.00000 0.25812 -0.00017 9 3PZ 0.00084 -0.04125 0.00000 0.00012 0.47173 10 4XX -0.00310 -0.00126 0.00000 -0.01617 0.00598 11 4YY -0.00310 -0.00128 0.00000 0.01620 0.00597 12 4ZZ -0.00313 -0.00413 0.00000 -0.00002 -0.02824 13 4XY 0.00000 0.00000 -0.01870 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03254 0.00000 0.00000 15 4YZ 0.00000 0.00002 0.00000 -0.03252 0.00000 16 2 H 1S 0.00004 0.14350 0.00000 0.28043 -0.06845 17 2S 0.00049 0.01813 0.00000 0.18914 -0.05567 18 3PX 0.00000 0.00000 0.01163 0.00000 0.00000 19 3PY 0.00033 -0.01876 0.00000 -0.01286 0.00731 20 3PZ -0.00013 0.00590 0.00000 0.00902 0.01333 21 3 H 1S 0.00004 0.14384 -0.24291 -0.14020 -0.06834 22 2S 0.00050 0.01812 -0.16362 -0.09445 -0.05546 23 3PX -0.00029 0.01626 -0.00671 -0.01060 -0.00633 24 3PY -0.00017 0.00938 -0.01060 0.00552 -0.00366 25 3PZ -0.00013 0.00592 -0.00781 -0.00450 0.01335 26 4 H 1S 0.00004 0.14384 0.24291 -0.14020 -0.06834 27 2S 0.00050 0.01812 0.16362 -0.09445 -0.05546 28 3PX 0.00029 -0.01626 -0.00671 0.01060 0.00633 29 3PY -0.00017 0.00938 0.01060 0.00552 -0.00366 30 3PZ -0.00013 0.00592 0.00781 -0.00450 0.01335 6 7 8 9 10 V V V V V Eigenvalues -- 0.22062 0.32182 0.32199 0.89249 0.89267 1 1 N 1S -0.12480 -0.00012 0.00000 0.00000 0.00002 2 2S 0.09795 0.00001 0.00000 0.00000 0.00029 3 2PX 0.00000 0.00000 0.33615 -0.34999 0.00000 4 2PY 0.00050 -0.33626 0.00000 0.00000 -0.34972 5 2PZ -0.15108 -0.00013 0.00000 0.00000 -0.00119 6 3S 1.97448 0.00366 0.00000 0.00000 -0.00236 7 3PX 0.00000 0.00000 1.12451 1.12283 0.00000 8 3PY 0.00091 -1.12398 0.00000 0.00000 1.12122 9 3PZ -0.51633 -0.00087 0.00000 0.00000 0.00203 10 4XX -0.04029 0.00429 0.00000 0.00000 0.11404 11 4YY -0.04030 -0.00436 0.00000 0.00000 -0.11434 12 4ZZ -0.03860 -0.00008 0.00000 0.00000 0.00005 13 4XY 0.00000 0.00000 -0.00507 0.13167 0.00000 14 4XZ 0.00000 0.00000 -0.02254 0.08527 0.00000 15 4YZ 0.00000 0.02251 0.00000 0.00000 0.08538 16 2 H 1S -0.02717 0.05077 0.00000 0.00000 -0.77347 17 2S -0.97641 1.77629 0.00000 0.00000 0.11281 18 3PX 0.00000 0.00000 0.00380 0.04799 0.00000 19 3PY 0.00058 -0.01329 0.00000 0.00000 0.00824 20 3PZ 0.00086 0.00157 0.00000 0.00000 0.01445 21 3 H 1S -0.02694 -0.02528 0.04379 0.66928 0.38639 22 2S -0.97536 -0.89037 1.54119 -0.09509 -0.05479 23 3PX -0.00049 -0.00414 0.01098 0.01811 -0.01713 24 3PY -0.00027 -0.00621 0.00414 -0.01717 0.03802 25 3PZ 0.00085 -0.00079 0.00138 -0.01251 -0.00723 26 4 H 1S -0.02694 -0.02528 -0.04379 -0.66928 0.38639 27 2S -0.97536 -0.89037 -1.54119 0.09509 -0.05479 28 3PX 0.00049 0.00414 0.01098 0.01811 0.01713 29 3PY -0.00027 -0.00621 -0.00414 0.01717 0.03802 30 3PZ 0.00085 -0.00079 -0.00138 0.01251 -0.00723 11 12 13 14 15 V V V V V Eigenvalues -- 0.96234 1.15541 1.15588 1.15677 1.35720 1 1 N 1S 0.00780 -0.01752 0.00000 0.06113 -0.08872 2 2S -0.21650 0.19718 0.00000 -0.68514 -1.46669 3 2PX 0.00000 0.00000 -0.89462 0.00000 0.00000 4 2PY 0.00078 0.86023 0.00000 0.24707 -0.00003 5 2PZ -0.95133 -0.04692 0.00000 0.16347 0.18765 6 3S 0.08588 -0.32430 0.00000 1.12911 3.96767 7 3PX 0.00000 0.00000 1.48315 0.00000 0.00000 8 3PY -0.00153 -1.42604 0.00000 -0.40890 -0.00091 9 3PZ 1.10792 0.01714 0.00000 -0.06077 -0.78078 10 4XX -0.10334 0.15010 0.00000 0.10429 -0.39591 11 4YY -0.10290 -0.18189 0.00000 0.00837 -0.39615 12 4ZZ -0.07368 0.06704 0.00000 -0.23335 -0.07014 13 4XY 0.00000 0.00000 -0.19995 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.14857 0.00000 0.00000 15 4YZ -0.00018 0.14227 0.00000 0.04124 -0.00012 16 2 H 1S 0.06370 -0.59120 0.00000 0.47112 -0.32897 17 2S 0.10796 1.56941 0.00000 -0.15981 -0.76034 18 3PX 0.00000 0.00000 -0.04995 0.00000 0.00000 19 3PY -0.05590 -0.21104 0.00000 0.07701 -0.01798 20 3PZ 0.00342 0.08890 0.00000 0.03353 -0.08290 21 3 H 1S 0.06252 0.04003 -0.37934 0.65289 -0.32852 22 2S 0.10817 -0.54164 1.26879 -0.76599 -0.76297 23 3PX 0.04852 -0.06487 0.12391 -0.13813 0.01562 24 3PY 0.02794 0.01063 0.10047 -0.06586 0.00908 25 3PZ 0.00333 -0.04764 0.08227 -0.00593 -0.08273 26 4 H 1S 0.06252 0.04003 0.37934 0.65289 -0.32852 27 2S 0.10817 -0.54164 -1.26879 -0.76599 -0.76297 28 3PX -0.04852 0.06487 0.12391 0.13813 -0.01562 29 3PY 0.02794 0.01063 -0.10047 -0.06586 0.00908 30 3PZ 0.00333 -0.04764 -0.08227 -0.00593 -0.08273 16 17 18 19 20 V V V V V Eigenvalues -- 1.69019 1.69026 2.13094 2.40018 2.55841 1 1 N 1S 0.00000 0.00000 -0.07024 0.00000 0.00020 2 2S -0.00020 0.00000 -0.60990 0.00000 0.00068 3 2PX 0.00000 0.02691 0.00000 0.00042 0.00000 4 2PY 0.02721 0.00000 -0.00045 0.00000 -0.13454 5 2PZ 0.00030 0.00000 0.01116 0.00000 -0.00012 6 3S 0.00043 0.00000 1.88798 0.00000 -0.00368 7 3PX 0.00000 0.13618 0.00000 -0.00109 0.00000 8 3PY 0.13587 0.00000 0.00018 0.00000 0.68681 9 3PZ -0.00016 0.00000 -0.66473 0.00000 0.00146 10 4XX -0.34849 0.00000 0.24058 0.00000 -0.33933 11 4YY 0.34825 0.00000 0.24156 0.00000 0.33913 12 4ZZ 0.00020 0.00000 -0.87691 0.00000 0.00068 13 4XY 0.00000 -0.40255 0.00000 0.00029 0.00000 14 4XZ 0.00000 0.51636 0.00000 0.00010 0.00000 15 4YZ 0.51649 0.00000 -0.00008 0.00000 -0.15856 16 2 H 1S -0.07262 0.00000 -0.47854 0.00000 -0.47989 17 2S -0.01577 0.00000 -0.26303 0.00000 -0.03750 18 3PX 0.00000 -0.27896 0.00000 0.58871 0.00000 19 3PY 0.10015 0.00000 -0.00051 0.00000 -0.46740 20 3PZ 0.27562 0.00000 0.23854 0.00000 -0.41309 21 3 H 1S 0.03625 0.06285 -0.47794 -0.00039 0.24118 22 2S 0.00774 0.01381 -0.26415 -0.00029 0.01979 23 3PX 0.16413 0.00546 0.00013 -0.29352 -0.03466 24 3PY -0.18406 0.16415 -0.00018 0.50899 -0.40660 25 3PZ -0.13786 -0.23856 0.23844 -0.00044 0.20580 26 4 H 1S 0.03625 -0.06285 -0.47794 0.00039 0.24118 27 2S 0.00774 -0.01381 -0.26415 0.00029 0.01979 28 3PX -0.16413 0.00546 -0.00013 -0.29352 0.03466 29 3PY -0.18406 -0.16415 -0.00018 -0.50899 -0.40660 30 3PZ -0.13786 0.23856 0.23844 0.00044 0.20580 21 22 23 24 25 V V V V V Eigenvalues -- 2.55925 2.68164 2.68230 3.12218 3.29580 1 1 N 1S 0.00000 -0.00020 0.00000 0.00309 0.00000 2 2S 0.00000 -0.00033 0.00000 -0.14317 0.00000 3 2PX -0.13360 0.00000 0.20801 0.00000 0.02279 4 2PY 0.00000 0.20785 0.00000 0.00023 0.00000 5 2PZ 0.00000 -0.00032 0.00000 -0.11387 0.00000 6 3S 0.00000 0.00257 0.00000 0.37398 0.00000 7 3PX 0.68739 0.00000 -0.03369 0.00000 -0.36773 8 3PY 0.00000 -0.03088 0.00000 0.00132 0.00000 9 3PZ 0.00000 -0.00055 0.00000 -0.48616 0.00000 10 4XX 0.00000 0.38833 0.00000 -0.30029 0.00000 11 4YY 0.00000 -0.38791 0.00000 -0.30250 0.00000 12 4ZZ 0.00000 -0.00105 0.00000 0.77605 0.00000 13 4XY -0.39026 0.00000 0.45011 0.00000 -0.76251 14 4XZ -0.15668 0.00000 0.61202 0.00000 0.57823 15 4YZ 0.00000 0.61117 0.00000 -0.00081 0.00000 16 2 H 1S 0.00000 0.39353 0.00000 -0.06541 0.00000 17 2S 0.00000 -0.25312 0.00000 -0.11690 0.00000 18 3PX -0.38720 0.00000 -0.26351 0.00000 0.79018 19 3PY 0.00000 0.09621 0.00000 0.30337 0.00000 20 3PZ 0.00000 -0.54797 0.00000 0.56341 0.00000 21 3 H 1S 0.41533 -0.19780 -0.34338 -0.06528 -0.00863 22 2S 0.03432 0.12595 0.21868 -0.11610 -0.13694 23 3PX -0.44746 0.15621 0.00718 -0.26190 0.11260 24 3PY -0.03367 -0.17463 0.15666 -0.15329 -0.39196 25 3PZ 0.35898 0.27354 0.47282 0.56358 0.33558 26 4 H 1S -0.41533 -0.19780 0.34338 -0.06528 0.00863 27 2S -0.03432 0.12595 -0.21868 -0.11610 0.13694 28 3PX -0.44746 -0.15621 0.00718 0.26190 0.11260 29 3PY 0.03367 -0.17463 -0.15666 -0.15329 0.39196 30 3PZ -0.35898 0.27354 -0.47282 0.56358 -0.33558 26 27 28 29 30 V V V V V Eigenvalues -- 3.29653 3.58802 3.81672 3.81787 4.31469 1 1 N 1S 0.00003 -0.19242 0.00086 0.00000 -0.43334 2 2S 0.00043 0.75257 -0.00585 0.00000 0.93039 3 2PX 0.00000 0.00000 0.00000 -0.88495 0.00000 4 2PY -0.02224 0.00260 0.88266 0.00000 0.00142 5 2PZ 0.00045 -0.43922 0.00306 0.00000 0.39149 6 3S -0.00152 1.89981 -0.00954 0.00000 2.56358 7 3PX 0.00000 0.00000 0.00000 -0.93887 0.00000 8 3PY 0.36802 0.00446 0.93884 0.00000 0.00008 9 3PZ 0.00128 -0.37983 0.00211 0.00000 -0.18601 10 4XX 0.66166 -0.07116 -0.83124 0.00000 -1.76930 11 4YY -0.66009 -0.06358 0.83279 0.00000 -1.76806 12 4ZZ -0.00181 -0.66794 0.00287 0.00000 -1.35324 13 4XY 0.00000 0.00000 0.00000 0.96113 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.88317 0.00000 15 4YZ -0.57808 -0.00391 -0.88247 0.00000 -0.00072 16 2 H 1S -0.00962 -0.44667 -1.06618 0.00000 0.42917 17 2S -0.15772 -0.42683 -0.60274 0.00000 -0.38560 18 3PX 0.00000 0.00000 0.00000 0.07491 0.00000 19 3PY 0.11250 0.68027 1.10281 0.00000 -0.42432 20 3PZ 0.38564 -0.29259 -0.45939 0.00000 0.24433 21 3 H 1S 0.00520 -0.44068 0.53764 -0.92787 0.43159 22 2S 0.07944 -0.42319 0.30438 -0.52393 -0.38634 23 3PX 0.39239 -0.58319 0.51412 -0.81116 0.36833 24 3PY -0.56482 -0.33715 0.22179 -0.51162 0.21263 25 3PZ -0.19473 -0.29027 0.23177 -0.39962 0.24502 26 4 H 1S 0.00520 -0.44068 0.53764 0.92787 0.43159 27 2S 0.07944 -0.42319 0.30438 0.52393 -0.38634 28 3PX -0.39239 0.58319 -0.51412 -0.81116 -0.36833 29 3PY -0.56482 -0.33715 0.22179 0.51162 0.21263 30 3PZ -0.19473 -0.29027 0.23177 0.39962 0.24502 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06806 2 2S -0.13775 0.41414 3 2PX 0.00000 0.00000 0.45621 4 2PY 0.00002 -0.00006 0.00000 0.45601 5 2PZ -0.04229 0.09441 0.00000 0.00006 0.62820 6 3S -0.20629 0.42494 0.00000 0.00012 0.25764 7 3PX 0.00000 0.00000 0.22592 0.00000 0.00000 8 3PY -0.00001 0.00001 0.00000 0.22595 -0.00003 9 3PZ -0.04570 0.10381 0.00000 -0.00005 0.49650 10 4XX -0.00523 -0.00470 0.00000 -0.01346 0.00577 11 4YY -0.00523 -0.00470 0.00000 0.01347 0.00578 12 4ZZ 0.00061 -0.01806 0.00000 0.00000 -0.03291 13 4XY 0.00000 0.00000 -0.01558 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02889 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02887 -0.00002 16 2 H 1S -0.04679 0.09335 0.00000 0.25166 -0.09649 17 2S 0.00122 -0.00396 0.00000 0.17250 -0.06647 18 3PX 0.00000 0.00000 0.01098 0.00000 0.00000 19 3PY 0.00698 -0.01333 0.00000 -0.00954 0.00979 20 3PZ -0.00435 0.00899 0.00000 0.00753 0.01400 21 3 H 1S -0.04688 0.09353 -0.21807 -0.12585 -0.09664 22 2S 0.00124 -0.00399 -0.14927 -0.08612 -0.06641 23 3PX -0.00605 0.01155 -0.00439 -0.00889 -0.00848 24 3PY -0.00349 0.00667 -0.00888 0.00586 -0.00489 25 3PZ -0.00436 0.00900 -0.00653 -0.00377 0.01401 26 4 H 1S -0.04688 0.09353 0.21807 -0.12585 -0.09664 27 2S 0.00124 -0.00399 0.14927 -0.08612 -0.06641 28 3PX 0.00605 -0.01155 -0.00439 0.00889 0.00848 29 3PY -0.00349 0.00667 0.00888 0.00586 -0.00489 30 3PZ -0.00436 0.00900 0.00653 -0.00377 0.01401 6 7 8 9 10 6 3S 0.53559 7 3PX 0.00000 0.12472 8 3PY 0.00008 0.00000 0.12479 9 3PZ 0.25955 0.00000 -0.00007 0.44649 10 4XX 0.00002 0.00000 -0.00548 0.00730 0.00557 11 4YY 0.00004 0.00000 0.00548 0.00730 -0.00123 12 4ZZ -0.02231 0.00000 0.00000 -0.02848 -0.00195 13 4XY 0.00000 -0.00634 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01390 0.00000 0.00000 0.00000 15 4YZ -0.00002 0.00000 -0.01390 -0.00001 0.00093 16 2 H 1S 0.07112 0.00000 0.13331 -0.07326 -0.00970 17 2S -0.02125 0.00000 0.09370 -0.05779 -0.00610 18 3PX 0.00000 0.00622 0.00000 0.00000 0.00000 19 3PY -0.01049 0.00000 -0.00500 0.00726 0.00056 20 3PZ 0.01276 0.00000 0.00414 0.01316 -0.00007 21 3 H 1S 0.07111 -0.11543 -0.06663 -0.07328 0.00310 22 2S -0.02136 -0.08104 -0.04677 -0.05767 0.00261 23 3PX 0.00908 -0.00218 -0.00486 -0.00630 -0.00031 24 3PY 0.00524 -0.00485 0.00342 -0.00363 -0.00010 25 3PZ 0.01277 -0.00359 -0.00208 0.01316 0.00042 26 4 H 1S 0.07111 0.11543 -0.06663 -0.07328 0.00310 27 2S -0.02136 0.08104 -0.04677 -0.05767 0.00261 28 3PX -0.00908 -0.00218 0.00486 0.00630 0.00031 29 3PY 0.00524 0.00485 0.00342 -0.00363 -0.00010 30 3PZ 0.01277 0.00359 -0.00208 0.01316 0.00042 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00093 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00738 0.00171 0.00000 0.00000 -0.01777 17 2S 0.00552 0.00317 0.00000 0.00000 -0.01267 18 3PX 0.00000 0.00000 0.00010 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00544 0.00171 0.00855 0.01540 0.00889 22 2S -0.00319 0.00317 0.00581 0.01097 0.00633 23 3PX -0.00038 0.00017 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00544 0.00171 -0.00855 -0.01540 0.00889 27 2S -0.00319 0.00317 -0.00581 -0.01097 0.00633 28 3PX 0.00038 -0.00017 0.00016 0.00024 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22115 17 2S 0.12818 0.09187 18 3PX 0.00000 0.00000 0.00104 19 3PY -0.01270 -0.00458 0.00000 0.00171 20 3PZ 0.00433 0.00104 0.00000 -0.00017 0.00141 21 3 H 1S -0.02716 -0.04038 -0.00550 -0.00313 -0.00236 22 2S -0.04035 -0.03173 -0.00389 0.00034 -0.00274 23 3PX -0.00004 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00633 0.00321 -0.00018 -0.00050 0.00010 25 3PZ -0.00236 -0.00275 -0.00013 0.00004 0.00033 26 4 H 1S -0.02716 -0.04038 0.00550 -0.00313 -0.00236 27 2S -0.04035 -0.03173 0.00389 0.00034 -0.00274 28 3PX 0.00004 0.00224 -0.00013 0.00045 0.00010 29 3PY 0.00633 0.00321 0.00018 -0.00050 0.00010 30 3PZ -0.00236 -0.00275 0.00013 0.00004 0.00033 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.12804 0.09165 23 3PX 0.01100 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00434 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02715 -0.04039 0.00548 -0.00320 -0.00236 27 2S -0.04039 -0.03174 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.12804 0.09165 28 3PX -0.01100 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00434 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06806 2 2S -0.03061 0.41414 3 2PX 0.00000 0.00000 0.45621 4 2PY 0.00000 0.00000 0.00000 0.45601 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62820 6 3S -0.03546 0.32955 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11733 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25783 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00161 0.02430 0.00000 0.07568 0.01221 17 2S 0.00010 -0.00168 0.00000 0.03098 0.00502 18 3PX 0.00000 0.00000 0.00163 0.00000 0.00000 19 3PY -0.00034 0.00396 0.00000 0.00290 0.00187 20 3PZ -0.00009 0.00112 0.00000 0.00143 0.00096 21 3 H 1S -0.00162 0.02440 0.05688 0.01895 0.01227 22 2S 0.00010 -0.00169 0.02321 0.00773 0.00502 23 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02440 0.05688 0.01895 0.01227 27 2S 0.00010 -0.00169 0.02321 0.00773 0.00502 28 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53559 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.12479 9 3PZ 0.00000 0.00000 0.00000 0.44649 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01495 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02895 0.00000 0.06804 0.01574 -0.00140 17 2S -0.01496 0.00000 0.04640 0.01204 -0.00231 18 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02898 0.05102 0.01700 0.01576 0.00118 22 2S -0.01505 0.03473 0.01157 0.01203 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02898 0.05102 0.01700 0.01576 0.00118 27 2S -0.01505 0.03473 0.01157 0.01203 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00338 0.00034 0.00000 0.00000 0.00407 17 2S 0.00245 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00121 0.00034 0.00202 0.00306 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00121 0.00034 0.00202 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22115 17 2S 0.08438 0.09187 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00778 0.00011 0.00011 0.00000 22 2S -0.00777 -0.01491 0.00023 -0.00004 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00095 -0.00778 0.00011 0.00011 0.00000 27 2S -0.00777 -0.01491 0.00023 -0.00004 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.08428 0.09165 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00779 -0.01493 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.08428 0.09165 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77892 3 2PX 0.74267 4 2PY 0.74233 5 2PZ 0.94634 6 3S 0.86598 7 3PX 0.41670 8 3PY 0.41688 9 3PZ 0.79782 10 4XX 0.00213 11 4YY 0.00213 12 4ZZ -0.01567 13 4XY 0.00932 14 4XZ 0.01407 15 4YZ 0.01406 16 2 H 1S 0.51823 17 2S 0.21114 18 3PX 0.00506 19 3PY 0.01340 20 3PZ 0.00916 21 3 H 1S 0.51863 22 2S 0.21056 23 3PX 0.01133 24 3PY 0.00715 25 3PZ 0.00918 26 4 H 1S 0.51863 27 2S 0.21056 28 3PX 0.01133 29 3PY 0.00715 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732800 0.332075 0.332223 0.332223 2 H 0.332075 0.485941 -0.030519 -0.030519 3 H 0.332223 -0.030519 0.485710 -0.030564 4 H 0.332223 -0.030519 -0.030564 0.485710 Mulliken charges: 1 1 N -0.729322 2 H 0.243022 3 H 0.243150 4 H 0.243150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -1.8632 Tot= 1.8632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2018 YY= -6.1997 ZZ= -8.8042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8668 YY= 0.8689 ZZ= -1.7357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7858 ZZZ= -1.6828 XYY= 0.0000 XXY= -0.7884 XXZ= -0.8837 XZZ= 0.0000 YZZ= -0.0014 YYZ= -0.8844 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6743 YYYY= -9.6790 ZZZZ= -9.8301 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= 0.0013 XXYY= -3.2265 XXZZ= -3.2889 YYZZ= -3.2905 XXYZ= 0.3163 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193663599412D+01 E-N=-1.557483971664D+02 KE= 5.629272567031D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540158 22.082730 2 O -1.136192 1.776539 3 O -0.618540 1.290179 4 O -0.618323 1.289477 5 O -0.423152 1.585182 6 V 0.220623 0.884975 7 V 0.321822 0.872540 8 V 0.321991 0.872121 9 V 0.892488 1.656663 10 V 0.892674 1.656959 11 V 0.962336 2.673385 12 V 1.155412 2.982627 13 V 1.155881 3.009997 14 V 1.156766 2.682723 15 V 1.357197 2.031907 16 V 1.690189 2.414106 17 V 1.690264 2.414157 18 V 2.130943 2.879746 19 V 2.400176 2.925631 20 V 2.558410 3.208402 21 V 2.559255 3.207882 22 V 2.681636 3.450043 23 V 2.682302 3.452059 24 V 3.122179 3.737485 25 V 3.295797 3.936592 26 V 3.296530 3.937351 27 V 3.588020 5.745761 28 V 3.816722 5.456909 29 V 3.817866 5.461126 30 V 4.314694 8.930176 Total kinetic energy from orbitals= 5.604821272696D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51161 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35073 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35070 8 N 1 py Ryd( 3p) 0.00708 9 N 1 pz Val( 2p) 1.80673 10 N 1 pz Ryd( 3p) 0.02009 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00817 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00511 15 N 1 dz2 Ryd( 3d) 0.00732 16 H 2 S Val( 1S) 0.63075 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00081 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63078 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63078 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09174 1.99968 6.01978 0.07229 8.09174 H 2 0.36394 0.00000 0.63075 0.00531 0.63606 H 3 0.36390 0.00000 0.63078 0.00532 0.63610 H 4 0.36390 0.00000 0.63078 0.00532 0.63610 ======================================================================= * Total * 0.00000 1.99968 7.91209 0.08823 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91209 ( 98.9011% of 8) Natural Minimal Basis 9.91177 ( 99.1177% of 10) Natural Rydberg Basis 0.08823 ( 0.8823% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86786 0.13214 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86818 ( 98.352% of 8) ================== ============================ Total Lewis 9.86786 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06442 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13214 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96692) BD ( 1) N 1 - H 2 ( 68.67%) 0.8287* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) 0.0003 0.4990 0.0044 0.0026 0.0000 0.0000 0.8149 0.0257 -0.2898 0.0064 0.0000 0.0000 -0.0417 -0.0225 -0.0047 ( 31.33%) 0.5597* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0031 0.0000 -0.0207 0.0080 2. (1.96696) BD ( 1) N 1 - H 3 ( 68.67%) 0.8286* N 1 s( 24.94%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 -0.7056 -0.0223 -0.4072 -0.0129 -0.2899 0.0064 0.0195 0.0361 0.0209 0.0113 -0.0047 ( 31.33%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.67%) 0.8286* N 1 s( 24.94%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 0.7056 0.0223 -0.4072 -0.0129 -0.2899 0.0064 -0.0195 -0.0361 0.0209 0.0113 -0.0047 ( 31.33%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96733) LP ( 1) N 1 s( 25.16%)p 2.97( 74.72%)d 0.00( 0.12%) 0.0002 0.5015 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8629 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.89%) 0.0000 0.0168 0.2794 -0.0057 0.0000 0.0000 -0.0001 0.0001 0.0526 0.9539 0.0000 0.0000 0.0000 0.0000 0.0946 7. (0.00696) RY*( 2) N 1 s( 0.00%)p 1.00( 70.91%)d 0.41( 29.09%) 0.0000 -0.0001 0.0007 0.0000 0.0000 0.0000 0.0499 -0.8406 0.0001 -0.0001 0.0000 0.0000 0.1816 0.5079 -0.0001 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.99%)d 0.41( 29.01%) 0.0000 0.0000 0.0000 0.0000 -0.0500 0.8410 0.0000 0.0000 0.0000 0.0000 -0.5071 -0.1817 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.18%)d83.79( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1031 0.0000 0.0000 0.0000 0.0000 -0.4853 0.8676 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.29( 98.81%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0343 -0.1034 0.0000 -0.0001 0.0000 0.0000 0.8678 -0.4848 0.0002 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4110 0.0540 0.0000 0.0000 0.0000 0.0003 -0.0194 -0.0284 0.0000 0.0000 -0.0001 -0.0002 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.24%)d 2.54( 71.75%) 0.0000 0.0000 0.0030 -0.0005 0.0000 0.0000 0.0265 0.5308 0.0000 -0.0010 0.0000 0.0000 0.4596 0.7115 0.0013 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.17%)d 2.55( 71.83%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5301 0.0000 0.0000 0.0000 0.0000 0.7118 0.4601 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.47%)d 0.20( 14.96%) 0.0000 0.0040 0.8581 -0.1712 0.0000 0.0000 -0.0001 -0.0013 0.0057 -0.2911 0.0000 0.0000 -0.0021 -0.0025 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1283 0.9837 0.0000 0.0000 0.0000 0.0001 0.0089 -0.0438 0.0000 0.0000 -0.0002 -0.0001 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.40%)p 0.07( 6.60%) 0.0086 0.9664 0.0000 0.2133 -0.1433 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0401 0.0000 0.4256 0.9040 18. (0.00081) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.49%)p14.41( 93.51%) -0.0206 0.2539 0.0000 -0.8792 0.4027 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1846 -0.1064 -0.1427 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0397 -0.3687 -0.2126 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4999 -0.8661 0.0002 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.46( 93.53%) -0.0206 0.2535 0.7614 0.4396 0.4029 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1846 -0.1064 -0.1427 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0397 0.3687 -0.2126 0.9040 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4999 -0.8661 0.0002 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.46( 93.53%) -0.0206 0.2535 -0.7614 0.4396 0.4029 28. (0.02151) BD*( 1) N 1 - H 2 ( 31.33%) 0.5597* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) -0.0003 -0.4990 -0.0044 -0.0026 0.0000 0.0000 -0.8149 -0.0257 0.2898 -0.0064 0.0000 0.0000 0.0417 0.0225 0.0047 ( 68.67%) -0.8287* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0031 0.0000 0.0207 -0.0080 29. (0.02145) BD*( 1) N 1 - H 3 ( 31.33%) 0.5598* N 1 s( 24.94%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 0.7056 0.0223 0.4072 0.0129 0.2899 -0.0064 -0.0195 -0.0361 -0.0209 -0.0113 0.0047 ( 68.67%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02145) BD*( 1) N 1 - H 4 ( 31.33%) 0.5598* N 1 s( 24.94%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 -0.7056 -0.0223 0.4072 0.0129 0.2899 -0.0064 0.0195 0.0361 -0.0209 -0.0113 0.0047 ( 68.67%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96692 2. BD ( 1) N 1 - H 3 1.96696 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96733 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00696 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00081 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02151 29. BD*( 1) N 1 - H 3 0.02145 30. BD*( 1) N 1 - H 4 0.02145 ------------------------------- Total Lewis 9.86786 ( 98.6786%) Valence non-Lewis 0.06442 ( 0.6442%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000714035 -0.000237834 2 1 0.000000000 -0.000796114 0.000279664 3 1 0.000003926 0.000041040 -0.000020915 4 1 -0.000003926 0.000041040 -0.000020915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796114 RMS 0.000326942 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9439758743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 -0.000378 0.000000 Rot= 1.000000 0.000169 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950537381 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6133902807D-02 E2= -0.2107256958D-01 alpha-beta T2 = 0.4163486843D-01 E2= -0.1460139754D+00 beta-beta T2 = 0.6133902807D-02 E2= -0.2107256958D-01 ANorm= 0.1026597620D+01 E2 = -0.1881591146D+00 EUMP2 = -0.56383212852722D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23306914D-02 E3= -0.12767274D-01 EUMP3= -0.56395980126D+02 E4(DQ)= -0.15479229D-02 UMP4(DQ)= -0.56397528049D+02 E4(SDQ)= -0.21353136D-02 UMP4(SDQ)= -0.56398115440D+02 DE(Corr)= -0.19857462 E(Corr)= -56.393628356 NORM(A)= 0.10301939D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20222709 E(CORR)= -56.397280830 Delta=-3.65D-03 NORM(A)= 0.10320242D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20325308 E(CORR)= -56.398306813 Delta=-1.03D-03 NORM(A)= 0.10323162D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20347827 E(CORR)= -56.398532004 Delta=-2.25D-04 NORM(A)= 0.10323547D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349194 E(CORR)= -56.398545679 Delta=-1.37D-05 NORM(A)= 0.10323574D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349214 E(CORR)= -56.398545878 Delta=-1.99D-07 NORM(A)= 0.10323585D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349214 E(CORR)= -56.398545882 Delta=-4.10D-09 NORM(A)= 0.10323591D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349225 E(CORR)= -56.398545989 Delta=-1.07D-07 NORM(A)= 0.10323591D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349221 E(CORR)= -56.398545946 Delta= 4.24D-08 NORM(A)= 0.10323591D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349218 E(CORR)= -56.398545918 Delta= 2.88D-08 NORM(A)= 0.10323591D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349217 E(CORR)= -56.398545906 Delta= 1.16D-08 NORM(A)= 0.10323591D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349216 E(CORR)= -56.398545903 Delta= 3.17D-09 NORM(A)= 0.10323591D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20009968D+00 E(Z)= -0.56395153423D+02 NORM(A)= 0.10323593D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20009978D+00 E(Z)= -0.56395153517D+02 NORM(A)= 0.10323587D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20009956D+00 E(Z)= -0.56395153296D+02 NORM(A)= 0.10323747D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010528D+00 E(Z)= -0.56395159015D+02 NORM(A)= 0.10323649D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010177D+00 E(Z)= -0.56395155507D+02 NORM(A)= 0.10311268D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965021D+00 E(Z)= -0.56394703944D+02 NORM(A)= 0.10311268D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965037D+00 E(Z)= -0.56394704109D+02 NORM(A)= 0.10311267D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965034D+00 E(Z)= -0.56394704080D+02 NORM(A)= 0.10311267D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965033D+00 E(Z)= -0.56394704072D+02 NORM(A)= 0.10311267D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.14D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.40D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.77D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-11 Max=1.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.53996 -1.13655 -0.61877 -0.61855 -0.42323 Alpha virt. eigenvalues -- 0.22074 0.32197 0.32214 0.89234 0.89253 Alpha virt. eigenvalues -- 0.96230 1.15585 1.15613 1.15760 1.35747 Alpha virt. eigenvalues -- 1.69013 1.69021 2.13116 2.40082 2.55942 Alpha virt. eigenvalues -- 2.56026 2.68233 2.68300 3.12351 3.29691 Alpha virt. eigenvalues -- 3.29765 3.58979 3.81788 3.81904 4.31508 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.53996 -1.13655 -0.61877 -0.61855 -0.42323 1 1 N 1S 0.99506 -0.19859 0.00008 0.00000 -0.06608 2 2S 0.02464 0.40875 -0.00015 0.00000 0.15218 3 2PX 0.00000 0.00000 0.00000 0.46516 0.00000 4 2PY 0.00000 0.00020 0.46529 0.00000 0.00019 5 2PZ -0.00176 -0.08216 -0.00028 0.00000 0.55027 6 3S -0.00163 0.41833 -0.00043 0.00000 0.29454 7 3PX 0.00000 0.00000 0.00000 0.25803 0.00000 8 3PY 0.00000 0.00004 0.25794 0.00000 0.00017 9 3PZ 0.00084 -0.04124 -0.00012 0.00000 0.47171 10 4XX -0.00310 -0.00129 -0.01621 0.00000 0.00599 11 4YY -0.00310 -0.00128 0.01619 0.00000 0.00600 12 4ZZ -0.00313 -0.00412 0.00002 0.00000 -0.02827 13 4XY 0.00000 0.00000 0.00000 -0.01869 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03255 0.00000 15 4YZ 0.00000 -0.00002 -0.03256 0.00000 0.00000 16 2 H 1S 0.00004 0.14407 0.28054 0.00000 -0.06829 17 2S 0.00050 0.01808 0.18872 0.00000 -0.05527 18 3PX 0.00000 0.00000 0.00000 0.01166 0.00000 19 3PY 0.00033 -0.01879 -0.01280 0.00000 0.00732 20 3PZ -0.00014 0.00592 0.00902 0.00000 0.01336 21 3 H 1S 0.00004 0.14373 -0.14029 -0.24291 -0.06840 22 2S 0.00049 0.01809 -0.09448 -0.16362 -0.05548 23 3PX -0.00029 0.01626 -0.01060 -0.00671 -0.00634 24 3PY -0.00017 0.00939 0.00553 -0.01060 -0.00366 25 3PZ -0.00013 0.00591 -0.00452 -0.00781 0.01334 26 4 H 1S 0.00004 0.14373 -0.14029 0.24291 -0.06840 27 2S 0.00049 0.01809 -0.09448 0.16362 -0.05548 28 3PX 0.00029 -0.01626 0.01060 -0.00671 0.00634 29 3PY -0.00017 0.00939 0.00553 0.01060 -0.00366 30 3PZ -0.00013 0.00591 -0.00452 0.00781 0.01334 6 7 8 9 10 V V V V V Eigenvalues -- 0.22074 0.32197 0.32214 0.89234 0.89253 1 1 N 1S -0.12479 0.00000 0.00012 -0.00002 0.00000 2 2S 0.09776 0.00000 -0.00001 -0.00029 0.00000 3 2PX 0.00000 0.33614 0.00000 0.00000 -0.34994 4 2PY -0.00049 0.00000 -0.33602 -0.35020 0.00000 5 2PZ -0.15094 0.00000 0.00013 0.00118 0.00000 6 3S 1.97645 0.00000 -0.00366 0.00237 0.00000 7 3PX 0.00000 1.12452 0.00000 0.00000 1.12277 8 3PY -0.00091 0.00000 -1.12506 1.12438 0.00000 9 3PZ -0.51662 0.00000 0.00087 -0.00203 0.00000 10 4XX -0.04034 0.00000 0.00445 0.11402 0.00000 11 4YY -0.04032 0.00000 -0.00439 -0.11372 0.00000 12 4ZZ -0.03864 0.00000 0.00008 -0.00005 0.00000 13 4XY 0.00000 -0.00503 0.00000 0.00000 0.13168 14 4XZ 0.00000 -0.02256 0.00000 0.00000 0.08530 15 4YZ 0.00000 0.00000 0.02259 0.08519 0.00000 16 2 H 1S -0.02672 0.00000 0.05036 -0.77227 0.00000 17 2S -0.97562 0.00000 1.78292 0.10693 0.00000 18 3PX 0.00000 0.00380 0.00000 0.00000 0.04772 19 3PY 0.00056 0.00000 -0.01345 0.00814 0.00000 20 3PZ 0.00086 0.00000 0.00162 0.01445 0.00000 21 3 H 1S -0.02695 0.04380 -0.02529 0.38647 0.66937 22 2S -0.97666 1.54118 -0.88924 -0.05508 -0.09521 23 3PX -0.00049 0.01098 -0.00415 -0.01722 0.01810 24 3PY -0.00030 0.00414 -0.00618 0.03785 -0.01718 25 3PZ 0.00087 0.00138 -0.00081 -0.00722 -0.01252 26 4 H 1S -0.02695 -0.04380 -0.02529 0.38647 -0.66937 27 2S -0.97666 -1.54118 -0.88924 -0.05508 0.09521 28 3PX 0.00049 0.01098 0.00415 0.01722 0.01810 29 3PY -0.00030 -0.00414 -0.00618 0.03785 0.01718 30 3PZ 0.00087 -0.00138 -0.00081 -0.00722 0.01252 11 12 13 14 15 V V V V V Eigenvalues -- 0.96230 1.15585 1.15613 1.15760 1.35747 1 1 N 1S 0.00782 0.00000 -0.01600 0.06154 -0.08880 2 2S -0.21668 0.00000 0.18053 -0.69089 -1.46635 3 2PX 0.00000 -0.89459 0.00000 0.00000 0.00000 4 2PY 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0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53523 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.12465 9 3PZ 0.00000 0.00000 0.00000 0.44647 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00558 11 4YY 0.00001 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01496 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02902 0.00000 0.06801 0.01578 -0.00141 17 2S -0.01505 0.00000 0.04622 0.01200 -0.00232 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00256 0.00000 21 3 H 1S 0.02899 0.05102 0.01701 0.01575 0.00118 22 2S -0.01496 0.03473 0.01158 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02899 0.05102 0.01701 0.01575 0.00118 27 2S -0.01496 0.03473 0.01158 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00558 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00339 0.00035 0.00000 0.00000 0.00409 17 2S 0.00245 0.00124 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22150 17 2S 0.08420 0.09144 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00096 -0.00779 0.00012 0.00011 0.00000 22 2S -0.00780 -0.01494 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00779 0.00012 0.00011 0.00000 27 2S -0.00780 -0.01494 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22133 22 2S 0.08430 0.09166 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00095 -0.00778 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01492 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22133 27 2S 0.08430 0.09166 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77887 3 2PX 0.74266 4 2PY 0.74299 5 2PZ 0.94643 6 3S 0.86566 7 3PX 0.41672 8 3PY 0.41654 9 3PZ 0.79776 10 4XX 0.00212 11 4YY 0.00212 12 4ZZ -0.01568 13 4XY 0.00932 14 4XZ 0.01408 15 4YZ 0.01409 16 2 H 1S 0.51904 17 2S 0.21006 18 3PX 0.00509 19 3PY 0.01342 20 3PZ 0.00920 21 3 H 1S 0.51864 22 2S 0.21063 23 3PX 0.01133 24 3PY 0.00716 25 3PZ 0.00918 26 4 H 1S 0.51864 27 2S 0.21063 28 3PX 0.01133 29 3PY 0.00716 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732201 0.332469 0.332321 0.332321 2 H 0.332469 0.485516 -0.030587 -0.030587 3 H 0.332321 -0.030587 0.485746 -0.030542 4 H 0.332321 -0.030587 -0.030542 0.485746 Mulliken charges: 1 1 N -0.729313 2 H 0.243190 3 H 0.243062 4 H 0.243062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -1.8642 Tot= 1.8642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2000 YY= -6.2021 ZZ= -8.8018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8680 YY= 0.8659 ZZ= -1.7338 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7876 ZZZ= -1.6849 XYY= 0.0000 XXY= -0.7851 XXZ= -0.8844 XZZ= 0.0000 YZZ= 0.0014 YYZ= -0.8837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6723 YYYY= -9.6675 ZZZZ= -9.8263 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= -0.0013 XXYY= -3.2224 XXZZ= -3.2880 YYZZ= -3.2865 XXYZ= 0.3155 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194397587429D+01 E-N=-1.557646455065D+02 KE= 5.629572340742D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.539964 22.082672 2 O -1.136548 1.776794 3 O -0.618770 1.290829 4 O -0.618553 1.290127 5 O -0.423226 1.585308 6 V 0.220737 0.884477 7 V 0.321974 0.872120 8 V 0.322142 0.871700 9 V 0.892338 1.656452 10 V 0.892525 1.656746 11 V 0.962303 2.672778 12 V 1.155853 3.009750 13 V 1.156125 2.987081 14 V 1.157601 2.679736 15 V 1.357472 2.032033 16 V 1.690131 2.414316 17 V 1.690206 2.414368 18 V 2.131158 2.880263 19 V 2.400817 2.926461 20 V 2.559420 3.208443 21 V 2.560262 3.207918 22 V 2.682332 3.451938 23 V 2.682999 3.453957 24 V 3.123510 3.739199 25 V 3.296914 3.937748 26 V 3.297646 3.938505 27 V 3.589786 5.751574 28 V 3.817885 5.461325 29 V 3.819044 5.465630 30 V 4.315076 8.929349 Total kinetic energy from orbitals= 5.605146141437D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51122 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35070 6 N 1 px Ryd( 3p) 0.00709 7 N 1 py Val( 2p) 1.35073 8 N 1 py Ryd( 3p) 0.00711 9 N 1 pz Val( 2p) 1.80680 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63089 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63086 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63086 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09145 1.99968 6.01945 0.07233 8.09145 H 2 0.36379 0.00000 0.63089 0.00532 0.63621 H 3 0.36383 0.00000 0.63086 0.00531 0.63617 H 4 0.36383 0.00000 0.63086 0.00531 0.63617 ======================================================================= * Total * 0.00000 1.99968 7.91205 0.08827 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9839% of 2) Valence 7.91205 ( 98.9007% of 8) Natural Minimal Basis 9.91173 ( 99.1173% of 10) Natural Rydberg Basis 0.08827 ( 0.8827% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86795 0.13205 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86828 ( 98.353% of 8) ================== ============================ Total Lewis 9.86795 ( 98.680% of 10) ----------------------------------------------------- Valence non-Lewis 0.06431 ( 0.643% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13205 ( 1.320% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96701) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) 0.0003 0.4996 0.0045 0.0026 0.0000 0.0000 0.8145 0.0259 -0.2898 0.0063 0.0000 0.0000 -0.0418 -0.0225 -0.0047 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96696) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) 0.0003 0.4992 0.0044 0.0026 -0.7056 -0.0223 -0.4076 -0.0129 -0.2897 0.0064 0.0195 0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) 0.0003 0.4992 0.0044 0.0026 0.7056 0.0223 -0.4076 -0.0129 -0.2897 0.0064 -0.0195 -0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.14%)p 2.97( 74.74%)d 0.00( 0.12%) 0.0002 0.5013 -0.0103 -0.0049 0.0000 0.0000 0.0000 0.0000 0.8631 -0.0501 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.65( 91.27%)d 0.11( 0.90%) 0.0000 0.0169 0.2794 -0.0058 0.0000 0.0000 0.0001 -0.0001 0.0527 0.9539 0.0000 0.0000 0.0000 0.0000 0.0947 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 71.01%)d 0.41( 28.99%) 0.0000 -0.0001 0.0007 0.0000 0.0000 0.0000 -0.0500 0.8412 0.0001 -0.0001 0.0000 0.0000 -0.1817 -0.5069 -0.0001 8. (0.00696) RY*( 3) N 1 s( 0.00%)p 1.00( 70.93%)d 0.41( 29.07%) 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8407 0.0000 0.0000 0.0000 0.0000 -0.5077 -0.1815 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d82.90( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1036 0.0000 0.0000 0.0000 0.0000 -0.4852 0.8676 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.18%)d83.39( 98.81%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0343 0.1033 0.0000 -0.0001 0.0000 0.0000 -0.8673 0.4857 0.0002 11. (0.00540) RY*( 6) N 1 s( 17.24%)p 0.01( 0.12%)d 4.79( 82.64%) 0.0000 -0.0234 0.4111 0.0539 0.0000 0.0000 0.0000 -0.0003 -0.0194 -0.0283 0.0000 0.0000 0.0001 0.0002 -0.9091 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.14%)d 2.55( 71.85%) 0.0000 0.0000 0.0030 -0.0005 0.0000 0.0000 -0.0265 -0.5299 0.0000 -0.0010 0.0000 0.0000 -0.4606 -0.7116 0.0013 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.22%)d 2.54( 71.78%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5305 0.0000 0.0000 0.0000 0.0000 0.7114 0.4602 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.57%)p 0.11( 8.48%)d 0.20( 14.96%) 0.0000 0.0039 0.8581 -0.1713 0.0000 0.0000 0.0001 0.0013 0.0057 -0.2911 0.0000 0.0000 0.0021 0.0025 0.3867 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1285 0.9837 0.0000 0.0000 0.0000 -0.0001 0.0089 -0.0438 0.0000 0.0000 0.0002 0.0001 0.1176 16. (0.00299) RY*( 1) H 2 s( 93.44%)p 0.07( 6.56%) 0.0086 0.9666 0.0000 0.2133 -0.1419 17. (0.00104) RY*( 2) H 2 s( 0.15%)p99.99( 99.85%) 0.0017 0.0388 0.0000 0.4256 0.9041 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.46%)p14.48( 93.54%) -0.0205 0.2533 0.0000 -0.8792 0.4031 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1848 -0.1068 -0.1424 21. (0.00104) RY*( 2) H 3 s( 0.15%)p99.99( 99.85%) 0.0017 0.0392 -0.3685 -0.2130 0.9041 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5001 0.8660 0.0002 23. (0.00019) RY*( 4) H 3 s( 6.48%)p14.44( 93.52%) -0.0206 0.2537 0.7614 0.4395 0.4029 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1848 -0.1068 -0.1424 25. (0.00104) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 0.0017 0.0392 0.3685 -0.2130 0.9041 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.5001 0.8660 0.0002 27. (0.00019) RY*( 4) H 4 s( 6.48%)p14.44( 93.52%) -0.0206 0.2537 -0.7614 0.4395 0.4029 28. (0.02140) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.96%)p 3.00( 74.81%)d 0.01( 0.23%) -0.0003 -0.4996 -0.0045 -0.0026 0.0000 0.0000 -0.8145 -0.0259 0.2898 -0.0063 0.0000 0.0000 0.0418 0.0225 0.0047 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02146) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) -0.0003 -0.4992 -0.0044 -0.0026 0.7056 0.0223 0.4076 0.0129 0.2897 -0.0064 -0.0195 -0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02146) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) -0.0003 -0.4992 -0.0044 -0.0026 -0.7056 -0.0223 0.4076 0.0129 0.2897 -0.0064 0.0195 0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.9 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96701 2. BD ( 1) N 1 - H 3 1.96696 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00696 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02140 29. BD*( 1) N 1 - H 3 0.02146 30. BD*( 1) N 1 - H 4 0.02146 ------------------------------- Total Lewis 9.86795 ( 98.6795%) Valence non-Lewis 0.06431 ( 0.6431%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000718233 0.000228165 2 1 0.000000000 0.000775720 -0.000278018 3 1 0.000017420 -0.000028743 0.000024926 4 1 -0.000017420 -0.000028743 0.000024926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775720 RMS 0.000322807 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9417009132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000189 Rot= 1.000000 -0.000286 0.000000 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950476794 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6134698886D-02 E2= -0.2107294820D-01 alpha-beta T2 = 0.4164198013D-01 E2= -0.1460190636D+00 beta-beta T2 = 0.6134698886D-02 E2= -0.2107294820D-01 ANorm= 0.1026601859D+01 E2 = -0.1881649600D+00 EUMP2 = -0.56383212639430D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23307175D-02 E3= -0.12766284D-01 EUMP3= -0.56395978924D+02 E4(DQ)= -0.15489276D-02 UMP4(DQ)= -0.56397527851D+02 E4(SDQ)= -0.21366632D-02 UMP4(SDQ)= -0.56398115587D+02 DE(Corr)= -0.19857942 E(Corr)= -56.393627103 NORM(A)= 0.10301987D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20223300 E(CORR)= -56.397280678 Delta=-3.65D-03 NORM(A)= 0.10320300D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20325954 E(CORR)= -56.398307221 Delta=-1.03D-03 NORM(A)= 0.10323223D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20348489 E(CORR)= -56.398532572 Delta=-2.25D-04 NORM(A)= 0.10323608D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349858 E(CORR)= -56.398546261 Delta=-1.37D-05 NORM(A)= 0.10323635D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349878 E(CORR)= -56.398546460 Delta=-2.00D-07 NORM(A)= 0.10323647D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349879 E(CORR)= -56.398546465 Delta=-4.16D-09 NORM(A)= 0.10323653D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349889 E(CORR)= -56.398546572 Delta=-1.07D-07 NORM(A)= 0.10323653D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349885 E(CORR)= -56.398546530 Delta= 4.25D-08 NORM(A)= 0.10323653D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349882 E(CORR)= -56.398546501 Delta= 2.88D-08 NORM(A)= 0.10323653D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349881 E(CORR)= -56.398546489 Delta= 1.17D-08 NORM(A)= 0.10323652D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20349881 E(CORR)= -56.398546486 Delta= 3.18D-09 NORM(A)= 0.10323652D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010583D+00 E(Z)= -0.56395153512D+02 NORM(A)= 0.10323652D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010582D+00 E(Z)= -0.56395153497D+02 NORM(A)= 0.10323652D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010583D+00 E(Z)= -0.56395153509D+02 NORM(A)= 0.10323651D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010580D+00 E(Z)= -0.56395153475D+02 NORM(A)= 0.10323652D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20010583D+00 E(Z)= -0.56395153512D+02 NORM(A)= 0.10311322D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965570D+00 E(Z)= -0.56394703381D+02 NORM(A)= 0.10311328D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965612D+00 E(Z)= -0.56394703798D+02 NORM(A)= 0.10311329D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965628D+00 E(Z)= -0.56394703963D+02 NORM(A)= 0.10311326D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965635D+00 E(Z)= -0.56394704028D+02 NORM(A)= 0.10311326D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965633D+00 E(Z)= -0.56394704014D+02 NORM(A)= 0.10311325D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965632D+00 E(Z)= -0.56394703995D+02 NORM(A)= 0.10311325D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19965631D+00 E(Z)= -0.56394703993D+02 NORM(A)= 0.10311325D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.14D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.38D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.68D-10 Max=1.14D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-11 Max=1.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54000 -1.13639 -0.61872 -0.61853 -0.42313 Alpha virt. eigenvalues -- 0.22072 0.32199 0.32206 0.89250 0.89256 Alpha virt. eigenvalues -- 0.96233 1.15587 1.15603 1.15712 1.35717 Alpha virt. eigenvalues -- 1.69021 1.69032 2.13145 2.40047 2.55922 Alpha virt. eigenvalues -- 2.55932 2.68253 2.68303 3.12259 3.29708 Alpha virt. eigenvalues -- 3.29722 3.58939 3.81781 3.81819 4.31510 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54000 -1.13639 -0.61872 -0.61853 -0.42313 1 1 N 1S 0.99506 -0.19859 0.00001 0.00000 -0.06602 2 2S 0.02464 0.40878 -0.00002 0.00000 0.15205 3 2PX 0.00000 0.00000 0.00000 0.46517 0.00000 4 2PY 0.00000 0.00011 0.46521 0.00000 -0.00034 5 2PZ -0.00176 -0.08206 0.00023 0.00000 0.55033 6 3S -0.00163 0.41842 -0.00011 0.00000 0.29433 7 3PX 0.00000 0.00000 0.00000 0.25805 0.00000 8 3PY 0.00000 0.00003 0.25796 0.00000 -0.00028 9 3PZ 0.00084 -0.04122 0.00014 0.00000 0.47182 10 4XX -0.00310 -0.00128 -0.01620 0.00000 0.00599 11 4YY -0.00310 -0.00127 0.01622 0.00000 0.00598 12 4ZZ -0.00313 -0.00413 -0.00003 0.00000 -0.02824 13 4XY 0.00000 0.00000 0.00000 -0.01868 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03254 0.00000 15 4YZ 0.00000 0.00000 -0.03252 0.00000 0.00003 16 2 H 1S 0.00004 0.14389 0.28051 0.00000 -0.06832 17 2S 0.00050 0.01810 0.18876 0.00000 -0.05538 18 3PX 0.00000 0.00000 0.00000 0.01165 0.00000 19 3PY 0.00033 -0.01878 -0.01284 0.00000 0.00731 20 3PZ -0.00013 0.00590 0.00901 0.00000 0.01336 21 3 H 1S 0.00004 0.14376 -0.14028 -0.24290 -0.06833 22 2S 0.00049 0.01811 -0.09444 -0.16361 -0.05543 23 3PX -0.00029 0.01626 -0.01060 -0.00671 -0.00634 24 3PY -0.00017 0.00939 0.00552 -0.01060 -0.00367 25 3PZ -0.00013 0.00591 -0.00451 -0.00781 0.01335 26 4 H 1S 0.00004 0.14376 -0.14028 0.24290 -0.06833 27 2S 0.00049 0.01811 -0.09444 0.16361 -0.05543 28 3PX 0.00029 -0.01626 0.01060 -0.00671 0.00634 29 3PY -0.00017 0.00939 0.00552 0.01060 -0.00367 30 3PZ -0.00013 0.00591 -0.00451 0.00781 0.01335 6 7 8 9 10 V V V V V Eigenvalues -- 0.22072 0.32199 0.32206 0.89250 0.89256 1 1 N 1S -0.12481 0.00000 0.00006 0.00000 -0.00003 2 2S 0.09787 0.00000 -0.00003 0.00000 -0.00018 3 2PX 0.00000 0.33612 0.00000 -0.34998 0.00000 4 2PY -0.00012 0.00000 -0.33607 0.00000 -0.35012 5 2PZ -0.15089 0.00000 -0.00017 0.00000 0.00029 6 3S 1.97591 0.00000 -0.00152 0.00000 0.00120 7 3PX 0.00000 1.12455 0.00000 1.12273 0.00000 8 3PY -0.00016 0.00000 -1.12500 0.00000 1.12412 9 3PZ -0.51612 0.00000 -0.00043 0.00000 -0.00018 10 4XX -0.04031 0.00000 0.00442 0.00000 0.11398 11 4YY -0.04031 0.00000 -0.00441 0.00000 -0.11410 12 4ZZ -0.03864 0.00000 0.00005 0.00000 0.00008 13 4XY 0.00000 -0.00503 0.00000 0.13167 0.00000 14 4XZ 0.00000 -0.02254 0.00000 0.08530 0.00000 15 4YZ 0.00001 0.00000 0.02256 0.00000 0.08512 16 2 H 1S -0.02689 0.00000 0.05043 0.00000 -0.77280 17 2S -0.97586 0.00000 1.78104 0.00000 0.10801 18 3PX 0.00000 0.00381 0.00000 0.04785 0.00000 19 3PY 0.00056 0.00000 -0.01340 0.00000 0.00817 20 3PZ 0.00086 0.00000 0.00159 0.00000 0.01446 21 3 H 1S -0.02696 0.04380 -0.02523 0.66933 0.38626 22 2S -0.97627 1.54119 -0.88962 -0.09522 -0.05452 23 3PX -0.00049 0.01097 -0.00415 0.01810 -0.01718 24 3PY -0.00029 0.00414 -0.00619 -0.01717 0.03799 25 3PZ 0.00086 0.00138 -0.00080 -0.01251 -0.00721 26 4 H 1S -0.02696 -0.04380 -0.02523 -0.66933 0.38626 27 2S -0.97627 -1.54119 -0.88962 0.09522 -0.05452 28 3PX 0.00049 0.01097 0.00415 0.01810 0.01718 29 3PY -0.00029 -0.00414 -0.00619 0.01717 0.03799 30 3PZ 0.00086 -0.00138 -0.00080 0.01251 -0.00721 11 12 13 14 15 V V V V V Eigenvalues -- 0.96233 1.15587 1.15603 1.15712 1.35717 1 1 N 1S 0.00781 0.00000 -0.00803 0.06318 -0.08870 2 2S -0.21643 0.00000 0.09028 -0.70636 -1.46733 3 2PX 0.00000 -0.89460 0.00000 0.00000 0.00000 4 2PY 0.00032 0.00000 -0.88720 -0.11324 -0.00011 5 2PZ -0.95125 0.00000 -0.02209 0.16861 0.18754 6 3S 0.08533 0.00000 -0.14851 1.16266 3.97044 7 3PX 0.00000 1.48335 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.47138 0.18771 0.00047 9 3PZ 1.10808 0.00000 0.00891 -0.06218 -0.78066 10 4XX -0.10300 0.00000 -0.17927 0.03642 -0.39596 11 4YY -0.10321 0.00000 0.16479 0.08061 -0.39594 12 4ZZ -0.07367 0.00000 0.03055 -0.24100 -0.07036 13 4XY 0.00000 -0.19994 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.14854 0.00000 0.00000 0.00000 15 4YZ 0.00005 0.00000 -0.14737 -0.01857 -0.00038 16 2 H 1S 0.06282 0.00000 0.35650 0.66672 -0.32788 17 2S 0.10807 0.00000 -1.37945 -0.76678 -0.76383 18 3PX 0.00000 -0.05017 0.00000 0.00000 0.00000 19 3PY -0.05599 0.00000 0.16395 0.15471 -0.01795 20 3PZ 0.00321 0.00000 -0.09509 -0.00444 -0.08273 21 3 H 1S 0.06337 -0.37925 -0.29523 0.58379 -0.32841 22 2S 0.10806 1.26882 0.80103 -0.48872 -0.76268 23 3PX 0.04845 0.12391 0.11424 -0.10119 0.01555 24 3PY 0.02801 0.10048 0.01620 -0.06482 0.00904 25 3PZ 0.00331 0.08225 0.04617 0.01347 -0.08266 26 4 H 1S 0.06337 0.37925 -0.29523 0.58379 -0.32841 27 2S 0.10806 -1.26882 0.80103 -0.48872 -0.76268 28 3PX -0.04845 0.12391 -0.11424 0.10119 -0.01555 29 3PY 0.02801 -0.10048 0.01620 -0.06482 0.00904 30 3PZ 0.00331 -0.08225 0.04617 0.01347 -0.08266 16 17 18 19 20 V V V V V Eigenvalues -- 1.69021 1.69032 2.13145 2.40047 2.55922 1 1 N 1S -0.00001 0.00000 -0.07032 0.00000 0.00000 2 2S -0.00010 0.00000 -0.60977 0.00000 0.00000 3 2PX 0.00000 0.02725 0.00000 0.00006 -0.13350 4 2PY 0.02716 0.00000 0.00021 0.00000 0.00000 5 2PZ -0.00003 0.00000 0.01070 0.00000 0.00000 6 3S 0.00032 0.00000 1.88919 0.00000 0.00000 7 3PX 0.00000 0.13588 0.00000 -0.00059 0.68730 8 3PY 0.13601 0.00000 0.00026 0.00000 0.00000 9 3PZ 0.00011 0.00000 -0.66470 0.00000 0.00000 10 4XX -0.34852 0.00000 0.24115 0.00000 0.00000 11 4YY 0.34761 0.00000 0.24102 0.00000 0.00000 12 4ZZ 0.00081 0.00000 -0.87694 0.00000 0.00000 13 4XY 0.00000 -0.40241 0.00000 0.00059 -0.39077 14 4XZ 0.00000 0.51632 0.00000 0.00044 -0.15745 15 4YZ 0.51663 0.00000 0.00102 0.00000 0.00000 16 2 H 1S -0.07266 0.00000 -0.47832 0.00000 0.00000 17 2S -0.01587 0.00000 -0.26430 0.00000 0.00000 18 3PX 0.00000 -0.27872 0.00000 0.58804 -0.38693 19 3PY 0.09987 0.00000 -0.00033 0.00000 0.00000 20 3PZ 0.27551 0.00000 0.23858 0.00000 0.00000 21 3 H 1S 0.03624 0.06287 -0.47854 -0.00059 0.41581 22 2S 0.00787 0.01362 -0.26389 0.00006 0.03398 23 3PX 0.16420 0.00538 0.00037 -0.29372 -0.44731 24 3PY -0.18394 0.16416 -0.00005 0.50932 -0.03415 25 3PZ -0.13799 -0.23863 0.23846 0.00011 0.35842 26 4 H 1S 0.03624 -0.06287 -0.47854 0.00059 -0.41581 27 2S 0.00787 -0.01362 -0.26389 -0.00006 -0.03398 28 3PX -0.16420 0.00538 -0.00037 -0.29372 -0.44731 29 3PY -0.18394 -0.16416 -0.00005 -0.50932 0.03415 30 3PZ -0.13799 0.23863 0.23846 -0.00011 -0.35842 21 22 23 24 25 V V V V V Eigenvalues -- 2.55932 2.68253 2.68303 3.12259 3.29708 1 1 N 1S -0.00007 0.00000 0.00009 0.00314 -0.00002 2 2S -0.00014 0.00000 0.00014 -0.14287 0.00014 3 2PX 0.00000 0.20803 0.00000 0.00000 0.00000 4 2PY -0.13321 0.00000 0.20816 0.00012 -0.02241 5 2PZ -0.00005 0.00000 0.00030 -0.11448 -0.00054 6 3S 0.00112 0.00000 -0.00110 0.37342 0.00084 7 3PX 0.00000 -0.03306 0.00000 0.00000 0.00000 8 3PY 0.68805 0.00000 -0.03413 -0.00034 0.36815 9 3PZ 0.00000 0.00000 0.00030 -0.48602 -0.00052 10 4XX -0.33805 0.00000 0.39004 -0.30219 0.66070 11 4YY 0.33823 0.00000 -0.39070 -0.30058 -0.66065 12 4ZZ -0.00035 0.00000 0.00095 0.77641 0.00050 13 4XY 0.00000 0.44917 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.61233 0.00000 0.00000 0.00000 15 4YZ -0.15637 0.00000 0.61207 0.00000 -0.57909 16 2 H 1S -0.48017 0.00000 0.39700 -0.06512 -0.01008 17 2S -0.04036 0.00000 -0.25214 -0.11619 -0.15878 18 3PX 0.00000 -0.26426 0.00000 0.00000 0.00000 19 3PY -0.46627 0.00000 0.09796 0.30317 0.11425 20 3PZ -0.41482 0.00000 -0.54606 0.56356 0.38829 21 3 H 1S 0.23970 -0.34287 -0.19805 -0.06527 0.00479 22 2S 0.01987 0.21862 0.12632 -0.11638 0.07889 23 3PX -0.03413 0.00696 0.15657 -0.26327 0.39118 24 3PY -0.40776 0.15573 -0.17342 -0.15124 -0.56523 25 3PZ 0.20726 0.47354 0.27292 0.56377 -0.19348 26 4 H 1S 0.23970 0.34287 -0.19805 -0.06527 0.00479 27 2S 0.01987 -0.21862 0.12632 -0.11638 0.07889 28 3PX 0.03413 0.00696 -0.15657 0.26327 -0.39118 29 3PY -0.40776 -0.15573 -0.17342 -0.15124 -0.56523 30 3PZ 0.20726 -0.47354 0.27292 0.56377 -0.19348 26 27 28 29 30 V V V V V Eigenvalues -- 3.29722 3.58939 3.81781 3.81819 4.31510 1 1 N 1S 0.00000 -0.19248 0.00000 -0.00041 -0.43340 2 2S 0.00000 0.75504 0.00000 0.00271 0.92849 3 2PX 0.02187 0.00000 -0.88503 0.00000 0.00000 4 2PY 0.00000 -0.00100 0.00000 0.88617 -0.00085 5 2PZ 0.00000 -0.43963 0.00000 -0.00066 0.39219 6 3S 0.00000 1.90044 0.00000 0.00417 2.56448 7 3PX -0.36839 0.00000 -0.93861 0.00000 0.00000 8 3PY 0.00000 -0.00206 0.00000 0.93906 0.00002 9 3PZ 0.00000 -0.37946 0.00000 -0.00014 -0.18601 10 4XX 0.00000 -0.06672 0.00000 -0.83289 -1.76867 11 4YY 0.00000 -0.06886 0.00000 0.83307 -1.76997 12 4ZZ 0.00000 -0.66874 0.00000 -0.00254 -1.35286 13 4XY -0.76351 0.00000 0.96125 0.00000 0.00000 14 4XZ 0.57816 0.00000 0.88297 0.00000 0.00000 15 4YZ 0.00000 0.00264 0.00000 -0.88238 -0.00009 16 2 H 1S 0.00000 -0.44141 0.00000 -1.07352 0.43273 17 2S 0.00000 -0.42327 0.00000 -0.60598 -0.38662 18 3PX 0.79176 0.00000 0.07447 0.00000 0.00000 19 3PY 0.00000 0.67415 0.00000 1.10863 -0.42614 20 3PZ 0.00000 -0.29013 0.00000 -0.46096 0.24512 21 3 H 1S -0.00861 -0.44411 -0.92781 0.53490 0.43145 22 2S -0.13741 -0.42504 -0.52385 0.30170 -0.38630 23 3PX 0.11244 -0.58646 -0.81120 0.51049 0.36843 24 3PY -0.39201 -0.33793 -0.51153 0.22001 0.21250 25 3PZ 0.33507 -0.29158 -0.39968 0.23002 0.24509 26 4 H 1S 0.00861 -0.44411 0.92781 0.53490 0.43145 27 2S 0.13741 -0.42504 0.52385 0.30170 -0.38630 28 3PX 0.11244 0.58646 -0.81120 -0.51049 -0.36843 29 3PY 0.39201 -0.33793 0.51153 0.22001 0.21250 30 3PZ -0.33507 -0.29158 0.39968 0.23002 0.24509 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06806 2 2S -0.13771 0.41402 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00001 -0.00003 0.00000 0.45624 5 2PZ -0.04225 0.09434 0.00000 -0.00016 0.62832 6 3S -0.20620 0.42470 0.00000 -0.00020 0.25749 7 3PX 0.00000 0.00000 0.22594 0.00000 0.00000 8 3PY 0.00003 -0.00007 0.00000 0.22588 -0.00019 9 3PZ -0.04569 0.10380 0.00000 -0.00019 0.49665 10 4XX -0.00523 -0.00471 0.00000 -0.01349 0.00579 11 4YY -0.00523 -0.00470 0.00000 0.01351 0.00580 12 4ZZ 0.00061 -0.01806 0.00000 -0.00001 -0.03290 13 4XY 0.00000 0.00000 -0.01556 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02889 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.00000 -0.02888 0.00002 16 2 H 1S -0.04693 0.09361 0.00000 0.25191 -0.09644 17 2S 0.00122 -0.00395 0.00000 0.17228 -0.06618 18 3PX 0.00000 0.00000 0.01100 0.00000 0.00000 19 3PY 0.00699 -0.01335 0.00000 -0.00953 0.00978 20 3PZ -0.00435 0.00899 0.00000 0.00752 0.01403 21 3 H 1S -0.04688 0.09352 -0.21806 -0.12587 -0.09662 22 2S 0.00122 -0.00395 -0.14926 -0.08613 -0.06636 23 3PX -0.00605 0.01155 -0.00440 -0.00888 -0.00849 24 3PY -0.00349 0.00667 -0.00888 0.00586 -0.00490 25 3PZ -0.00436 0.00900 -0.00653 -0.00377 0.01401 26 4 H 1S -0.04688 0.09352 0.21806 -0.12587 -0.09662 27 2S 0.00122 -0.00395 0.14926 -0.08613 -0.06636 28 3PX 0.00605 -0.01155 -0.00440 0.00888 0.00849 29 3PY -0.00349 0.00667 0.00888 0.00586 -0.00490 30 3PZ -0.00436 0.00900 0.00653 -0.00377 0.01401 6 7 8 9 10 6 3S 0.53510 7 3PX 0.00000 0.12474 8 3PY -0.00020 0.00000 0.12467 9 3PZ 0.25945 0.00000 -0.00021 0.44668 10 4XX 0.00003 0.00000 -0.00549 0.00731 0.00557 11 4YY 0.00003 0.00000 0.00549 0.00731 -0.00123 12 4ZZ -0.02229 0.00000 0.00000 -0.02848 -0.00195 13 4XY 0.00000 -0.00633 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01390 0.00000 0.00000 0.00000 15 4YZ 0.00002 0.00000 -0.01389 0.00002 0.00094 16 2 H 1S 0.07122 0.00000 0.13331 -0.07316 -0.00972 17 2S -0.02125 0.00000 0.09351 -0.05751 -0.00610 18 3PX 0.00000 0.00623 0.00000 0.00000 0.00000 19 3PY -0.01050 0.00000 -0.00499 0.00726 0.00056 20 3PZ 0.01275 0.00000 0.00413 0.01318 -0.00007 21 3 H 1S 0.07119 -0.11544 -0.06660 -0.07327 0.00311 22 2S -0.02123 -0.08104 -0.04673 -0.05763 0.00262 23 3PX 0.00908 -0.00218 -0.00485 -0.00630 -0.00031 24 3PY 0.00524 -0.00486 0.00342 -0.00364 -0.00010 25 3PZ 0.01276 -0.00359 -0.00208 0.01317 0.00042 26 4 H 1S 0.07119 0.11544 -0.06660 -0.07327 0.00311 27 2S -0.02123 0.08104 -0.04673 -0.05763 0.00262 28 3PX -0.00908 -0.00218 0.00485 0.00630 0.00031 29 3PY 0.00524 0.00486 0.00342 -0.00364 -0.00010 30 3PZ 0.01276 0.00359 -0.00208 0.01317 0.00042 11 12 13 14 15 11 4YY 0.00558 12 4ZZ -0.00195 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00108 0.00661 15 4YZ -0.00094 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00740 0.00169 0.00000 0.00000 -0.01778 17 2S 0.00553 0.00315 0.00000 0.00000 -0.01266 18 3PX 0.00000 0.00000 0.00009 -0.00103 0.00000 19 3PY 0.00023 -0.00019 0.00000 0.00000 0.00066 20 3PZ 0.00058 -0.00122 0.00000 0.00000 -0.00001 21 3 H 1S -0.00545 0.00171 0.00854 0.01540 0.00889 22 2S -0.00320 0.00317 0.00581 0.01097 0.00633 23 3PX -0.00038 0.00017 0.00016 0.00024 0.00073 24 3PY -0.00030 0.00010 0.00004 0.00073 -0.00061 25 3PZ 0.00009 -0.00122 0.00033 0.00001 0.00001 26 4 H 1S -0.00545 0.00171 -0.00854 -0.01540 0.00889 27 2S -0.00320 0.00317 -0.00581 -0.01097 0.00633 28 3PX 0.00038 -0.00017 0.00016 0.00024 -0.00073 29 3PY -0.00030 0.00010 -0.00004 -0.00073 -0.00061 30 3PZ 0.00009 -0.00122 -0.00033 -0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.22138 17 2S 0.12794 0.09150 18 3PX 0.00000 0.00000 0.00104 19 3PY -0.01271 -0.00456 0.00000 0.00171 20 3PZ 0.00433 0.00103 0.00000 -0.00017 0.00141 21 3 H 1S -0.02716 -0.04036 -0.00551 -0.00314 -0.00236 22 2S -0.04037 -0.03171 -0.00389 0.00033 -0.00274 23 3PX -0.00003 -0.00224 -0.00013 -0.00045 -0.00010 24 3PY 0.00634 0.00320 -0.00018 -0.00050 0.00010 25 3PZ -0.00235 -0.00274 -0.00013 0.00003 0.00033 26 4 H 1S -0.02716 -0.04036 0.00551 -0.00314 -0.00236 27 2S -0.04037 -0.03171 0.00389 0.00033 -0.00274 28 3PX 0.00003 0.00224 -0.00013 0.00045 0.00010 29 3PY 0.00634 0.00320 0.00018 -0.00050 0.00010 30 3PZ -0.00235 -0.00274 0.00013 0.00003 0.00033 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.12803 0.09163 23 3PX 0.01100 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00434 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02714 -0.04038 0.00548 -0.00320 -0.00236 27 2S -0.04038 -0.03174 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.12803 0.09163 28 3PX -0.01100 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00434 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06806 2 2S -0.03060 0.41402 3 2PX 0.00000 0.00000 0.45619 4 2PY 0.00000 0.00000 0.00000 0.45624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62832 6 3S -0.03544 0.32935 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11733 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11730 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25791 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00299 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00163 0.02445 0.00000 0.07596 0.01222 17 2S 0.00010 -0.00167 0.00000 0.03095 0.00500 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00398 0.00000 0.00290 0.00187 20 3PZ -0.00009 0.00113 0.00000 0.00143 0.00097 21 3 H 1S -0.00162 0.02440 0.05688 0.01895 0.01226 22 2S 0.00010 -0.00168 0.02321 0.00773 0.00502 23 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02440 0.05688 0.01895 0.01226 27 2S 0.00010 -0.00168 0.02321 0.00773 0.00502 28 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53510 7 3PX 0.00000 0.12474 8 3PY 0.00000 0.00000 0.12467 9 3PZ 0.00000 0.00000 0.00000 0.44668 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01494 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02903 0.00000 0.06807 0.01570 -0.00141 17 2S -0.01498 0.00000 0.04629 0.01197 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00207 0.00000 0.00013 0.00082 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00257 0.00000 21 3 H 1S 0.02901 0.05102 0.01700 0.01576 0.00118 22 2S -0.01496 0.03473 0.01156 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02901 0.05102 0.01700 0.01576 0.00118 27 2S -0.01496 0.03473 0.01156 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00558 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00340 0.00034 0.00000 0.00000 0.00407 17 2S 0.00245 0.00123 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00016 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 22 2S -0.00127 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00122 0.00034 0.00201 0.00306 0.00102 27 2S -0.00127 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22138 17 2S 0.08422 0.09150 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 22 2S -0.00779 -0.01491 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00778 0.00012 0.00011 0.00000 27 2S -0.00779 -0.01491 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22132 22 2S 0.08428 0.09163 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00779 0.00023 0.00000 0.00000 27 2S -0.00779 -0.01493 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22132 27 2S 0.08428 0.09163 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77882 3 2PX 0.74266 4 2PY 0.74278 5 2PZ 0.94652 6 3S 0.86564 7 3PX 0.41674 8 3PY 0.41661 9 3PZ 0.79796 10 4XX 0.00212 11 4YY 0.00214 12 4ZZ -0.01568 13 4XY 0.00932 14 4XZ 0.01407 15 4YZ 0.01406 16 2 H 1S 0.51879 17 2S 0.21033 18 3PX 0.00508 19 3PY 0.01342 20 3PZ 0.00918 21 3 H 1S 0.51863 22 2S 0.21060 23 3PX 0.01133 24 3PY 0.00716 25 3PZ 0.00918 26 4 H 1S 0.51863 27 2S 0.21060 28 3PX 0.01133 29 3PY 0.00716 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732398 0.332389 0.332319 0.332319 2 H 0.332389 0.485495 -0.030542 -0.030542 3 H 0.332319 -0.030542 0.485669 -0.030559 4 H 0.332319 -0.030542 -0.030559 0.485669 Mulliken charges: 1 1 N -0.729426 2 H 0.243201 3 H 0.243113 4 H 0.243113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0009 Z= -1.8628 Tot= 1.8628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2003 YY= -6.1995 ZZ= -8.8038 XY= 0.0000 XZ= 0.0000 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8675 YY= 0.8684 ZZ= -1.7359 XY= 0.0000 XZ= 0.0000 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7887 ZZZ= -1.6858 XYY= 0.0000 XXY= -0.7864 XXZ= -0.8848 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6724 YYYY= -9.6689 ZZZZ= -9.8265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= -0.0008 XXYY= -3.2236 XXZZ= -3.2880 YYZZ= -3.2884 XXYZ= 0.3156 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194170091318D+01 E-N=-1.557596656787D+02 KE= 5.629468881622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.539997 22.082682 2 O -1.136395 1.776765 3 O -0.618717 1.290396 4 O -0.618525 1.290131 5 O -0.423132 1.585212 6 V 0.220717 0.884703 7 V 0.321986 0.872089 8 V 0.322059 0.871847 9 V 0.892502 1.656746 10 V 0.892562 1.656691 11 V 0.962331 2.673165 12 V 1.155870 3.009837 13 V 1.156027 3.004203 14 V 1.157117 2.661685 15 V 1.357171 2.031977 16 V 1.690205 2.414283 17 V 1.690321 2.414396 18 V 2.131455 2.880436 19 V 2.400471 2.926045 20 V 2.559224 3.208392 21 V 2.559318 3.208012 22 V 2.682527 3.451879 23 V 2.683034 3.452894 24 V 3.122586 3.738112 25 V 3.297079 3.937933 26 V 3.297221 3.938032 27 V 3.589395 5.750070 28 V 3.817812 5.461179 29 V 3.818188 5.463244 30 V 4.315103 8.929134 Total kinetic energy from orbitals= 5.605037205134D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51118 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35074 6 N 1 px Ryd( 3p) 0.00709 7 N 1 py Val( 2p) 1.35074 8 N 1 py Ryd( 3p) 0.00710 9 N 1 pz Val( 2p) 1.80699 10 N 1 pz Ryd( 3p) 0.02010 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00817 14 N 1 dx2y2 Ryd( 3d) 0.00511 15 N 1 dz2 Ryd( 3d) 0.00732 16 H 2 S Val( 1S) 0.63080 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00098 21 H 3 S Val( 1S) 0.63081 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63081 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09164 1.99968 6.01965 0.07231 8.09164 H 2 0.36388 0.00000 0.63080 0.00531 0.63612 H 3 0.36388 0.00000 0.63081 0.00531 0.63612 H 4 0.36388 0.00000 0.63081 0.00531 0.63612 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86793 0.13207 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86825 ( 98.353% of 8) ================== ============================ Total Lewis 9.86793 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06434 ( 0.643% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13207 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96699) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) 0.0003 0.4995 0.0044 0.0026 0.0000 0.0000 0.8148 0.0258 -0.2891 0.0064 0.0000 0.0000 -0.0417 -0.0226 -0.0048 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96696) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 -0.7056 -0.0223 -0.4073 -0.0129 -0.2898 0.0064 0.0195 0.0361 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) 0.0003 0.4993 0.0044 0.0026 0.7056 0.0223 -0.4073 -0.0129 -0.2898 0.0064 -0.0195 -0.0361 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.11%)p 2.98( 74.76%)d 0.00( 0.12%) 0.0002 0.5010 -0.0103 -0.0049 0.0000 0.0000 -0.0006 0.0000 0.8632 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.83%)p11.66( 91.28%)d 0.11( 0.90%) 0.0000 0.0168 0.2792 -0.0058 0.0000 0.0000 0.0000 -0.0007 0.0526 0.9539 0.0000 0.0000 -0.0001 0.0000 0.0946 7. (0.00697) RY*( 2) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0500 0.8409 0.0000 0.0005 0.0000 0.0000 -0.1814 -0.5075 -0.0003 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.95%)d 0.41( 29.05%) 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8408 0.0000 0.0000 0.0000 0.0000 -0.5075 -0.1817 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.19%)d83.28( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1034 0.0000 0.0000 0.0000 0.0000 -0.4854 0.8675 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.18%)d83.51( 98.82%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0343 -0.1032 0.0000 -0.0001 0.0000 0.0000 0.8679 -0.4846 0.0002 11. (0.00540) RY*( 6) N 1 s( 17.27%)p 0.01( 0.12%)d 4.78( 82.62%) 0.0000 -0.0234 0.4113 0.0540 0.0000 0.0000 0.0000 -0.0001 -0.0194 -0.0284 0.0000 0.0000 0.0003 0.0006 -0.9089 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.20%)d 2.55( 71.80%) 0.0000 0.0000 0.0008 -0.0001 0.0000 0.0000 -0.0264 -0.5303 0.0000 -0.0007 0.0000 0.0000 -0.4596 -0.7119 -0.0002 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.20%)d 2.55( 71.80%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5304 0.0000 0.0000 0.0000 0.0000 0.7114 0.4602 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.56%)p 0.11( 8.47%)d 0.20( 14.98%) 0.0000 0.0040 0.8580 -0.1713 0.0000 0.0000 0.0000 0.0004 0.0057 -0.2909 0.0000 0.0000 0.0001 0.0009 0.3870 15. (0.00018) RY*(10) N 1 s( 98.41%)p 0.00( 0.20%)d 0.01( 1.39%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0438 0.0000 0.0000 -0.0001 0.0001 0.1177 16. (0.00299) RY*( 1) H 2 s( 93.43%)p 0.07( 6.57%) 0.0086 0.9665 0.0000 0.2133 -0.1422 17. (0.00104) RY*( 2) H 2 s( 0.15%)p99.99( 99.85%) 0.0017 0.0393 0.0000 0.4248 0.9044 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.47%)p14.47( 93.53%) -0.0206 0.2534 0.0000 -0.8796 0.4021 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1848 -0.1065 -0.1426 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 -0.3684 -0.2132 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5001 0.8660 0.0004 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.7614 0.4395 0.4029 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1848 -0.1065 -0.1426 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 0.3684 -0.2132 0.9040 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5001 0.8660 0.0004 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 -0.7614 0.4395 0.4029 28. (0.02143) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.96%)p 3.00( 74.82%)d 0.01( 0.23%) -0.0003 -0.4995 -0.0044 -0.0026 0.0000 0.0000 -0.8148 -0.0258 0.2891 -0.0064 0.0000 0.0000 0.0417 0.0226 0.0048 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02145) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 0.7056 0.0223 0.4073 0.0129 0.2898 -0.0064 -0.0195 -0.0361 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02145) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.93%)p 3.00( 74.84%)d 0.01( 0.23%) -0.0003 -0.4993 -0.0044 -0.0026 -0.7056 -0.0223 0.4073 0.0129 0.2898 -0.0064 0.0195 0.0361 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.8 90.0 108.6 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96699 2. BD ( 1) N 1 - H 3 1.96696 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00697 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02143 29. BD*( 1) N 1 - H 3 0.02145 30. BD*( 1) N 1 - H 4 0.02145 ------------------------------- Total Lewis 9.86793 ( 98.6793%) Valence non-Lewis 0.06434 ( 0.6434%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000352186 0.000146750 2 1 0.000000000 0.000266688 -0.000147662 3 1 0.000016038 0.000042749 0.000000456 4 1 -0.000016038 0.000042749 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352186 RMS 0.000142205 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9389029489 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.17D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Introduction to Molecular Modelling 2\1styearlab\nh3ccsd\dp3618_nh3ccsd_optf_pop.chk" B after Tr= 0.000000 0.000000 -0.000378 Rot= 1.000000 0.000571 0.000000 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=960844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -56.1950271158 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 4 NVA= 25 NVB= 25 Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 805130348 LASXX= 42421 LTotXX= 42421 LenRXX= 42421 LTotAB= 46850 MaxLAS= 53940 LenRXY= 53940 NonZer= 84842 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 5247912 Total= 6130193 MaxDsk= 1342177280 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6136147233D-02 E2= -0.2107377413D-01 alpha-beta T2 = 0.4165809690D-01 E2= -0.1460359968D+00 beta-beta T2 = 0.6136147233D-02 E2= -0.2107377413D-01 ANorm= 0.1026611120D+01 E2 = -0.1881835451D+00 EUMP2 = -0.56383210660901D+02 Keep R2 and R3 ints in memory in canonical form, NReq=1037941. Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.23315620D-02 E3= -0.12765269D-01 EUMP3= -0.56395975930D+02 E4(DQ)= -0.15504185D-02 UMP4(DQ)= -0.56397526348D+02 E4(SDQ)= -0.21390249D-02 UMP4(SDQ)= -0.56398114955D+02 DE(Corr)= -0.19859609 E(Corr)= -56.393623207 NORM(A)= 0.10302090D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20225220 E(CORR)= -56.397279317 Delta=-3.66D-03 NORM(A)= 0.10320430D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20327969 E(CORR)= -56.398306808 Delta=-1.03D-03 NORM(A)= 0.10323359D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20350541 E(CORR)= -56.398532530 Delta=-2.26D-04 NORM(A)= 0.10323745D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351914 E(CORR)= -56.398546251 Delta=-1.37D-05 NORM(A)= 0.10323772D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351934 E(CORR)= -56.398546452 Delta=-2.01D-07 NORM(A)= 0.10323784D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351934 E(CORR)= -56.398546457 Delta=-4.03D-09 NORM(A)= 0.10323790D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351945 E(CORR)= -56.398546564 Delta=-1.08D-07 NORM(A)= 0.10323790D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351941 E(CORR)= -56.398546522 Delta= 4.25D-08 NORM(A)= 0.10323790D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351938 E(CORR)= -56.398546493 Delta= 2.89D-08 NORM(A)= 0.10323790D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351937 E(CORR)= -56.398546481 Delta= 1.17D-08 NORM(A)= 0.10323790D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Corr)= -0.20351936 E(CORR)= -56.398546478 Delta= 3.22D-09 NORM(A)= 0.10323790D+01 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012440D+00 E(Z)= -0.56395151520D+02 NORM(A)= 0.10323791D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012446D+00 E(Z)= -0.56395151577D+02 NORM(A)= 0.10323793D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012452D+00 E(Z)= -0.56395151636D+02 NORM(A)= 0.10323784D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012420D+00 E(Z)= -0.56395151320D+02 NORM(A)= 0.10323783D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.20012418D+00 E(Z)= -0.56395151294D+02 NORM(A)= 0.10311442D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967333D+00 E(Z)= -0.56394700444D+02 NORM(A)= 0.10311455D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967420D+00 E(Z)= -0.56394701316D+02 NORM(A)= 0.10311453D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967447D+00 E(Z)= -0.56394701583D+02 NORM(A)= 0.10311453D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967454D+00 E(Z)= -0.56394701658D+02 NORM(A)= 0.10311451D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967451D+00 E(Z)= -0.56394701629D+02 NORM(A)= 0.10311450D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967449D+00 E(Z)= -0.56394701605D+02 NORM(A)= 0.10311450D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. DE(Z) -0.19967449D+00 E(Z)= -0.56394701605D+02 NORM(A)= 0.10311450D+01 Discarding MO integrals. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=945542. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=1.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=6.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.69D-04 Max=2.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-05 Max=1.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.36D-06 Max=1.73D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-07 Max=2.17D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.49D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-10 Max=1.14D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the QCI/CC density. ********************************************************************** Alpha occ. eigenvalues -- -15.54013 -1.13635 -0.61857 -0.61838 -0.42325 Alpha virt. eigenvalues -- 0.22064 0.32191 0.32198 0.89245 0.89251 Alpha virt. eigenvalues -- 0.96231 1.15568 1.15586 1.15708 1.35750 Alpha virt. eigenvalues -- 1.69007 1.69019 2.13065 2.40052 2.55935 Alpha virt. eigenvalues -- 2.55945 2.68160 2.68211 3.12310 3.29622 Alpha virt. eigenvalues -- 3.29636 3.58842 3.81756 3.81794 4.31467 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54013 -1.13635 -0.61857 -0.61838 -0.42325 1 1 N 1S 0.99506 -0.19858 0.00000 -0.00001 -0.06611 2 2S 0.02464 0.40879 0.00000 0.00002 0.15225 3 2PX 0.00000 0.00000 0.46518 0.00000 0.00000 4 2PY 0.00000 -0.00011 0.00000 0.46514 0.00034 5 2PZ -0.00176 -0.08213 0.00000 -0.00023 0.55022 6 3S -0.00163 0.41848 0.00000 0.00011 0.29470 7 3PX 0.00000 0.00000 0.25801 0.00000 0.00000 8 3PY 0.00000 -0.00003 0.00000 0.25809 0.00028 9 3PZ 0.00084 -0.04128 0.00000 -0.00014 0.47162 10 4XX -0.00310 -0.00128 0.00000 -0.01619 0.00598 11 4YY -0.00310 -0.00129 0.00000 0.01616 0.00598 12 4ZZ -0.00313 -0.00411 0.00000 0.00003 -0.02827 13 4XY 0.00000 0.00000 -0.01871 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03255 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03257 -0.00003 16 2 H 1S 0.00004 0.14368 0.00000 0.28046 -0.06842 17 2S 0.00049 0.01812 0.00000 0.18910 -0.05556 18 3PX 0.00000 0.00000 0.01164 0.00000 0.00000 19 3PY 0.00033 -0.01876 0.00000 -0.01283 0.00733 20 3PZ -0.00014 0.00593 0.00000 0.00903 0.01333 21 3 H 1S 0.00004 0.14381 -0.24291 -0.14020 -0.06841 22 2S 0.00050 0.01811 -0.16363 -0.09449 -0.05551 23 3PX -0.00029 0.01626 -0.00671 -0.01060 -0.00634 24 3PY -0.00017 0.00939 -0.01060 0.00553 -0.00365 25 3PZ -0.00013 0.00591 -0.00781 -0.00451 0.01334 26 4 H 1S 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-0.00013 0.00045 0.00010 29 3PY 0.00634 0.00321 0.00019 -0.00050 0.00010 30 3PZ -0.00236 -0.00275 0.00013 0.00004 0.00033 21 22 23 24 25 21 3 H 1S 0.22133 22 2S 0.12806 0.09169 23 3PX 0.01100 0.00395 0.00154 24 3PY 0.00635 0.00228 0.00029 0.00121 25 3PZ 0.00434 0.00104 0.00015 0.00008 0.00141 26 4 H 1S -0.02714 -0.04037 0.00548 -0.00320 -0.00236 27 2S -0.04037 -0.03172 0.00166 -0.00354 -0.00275 28 3PX -0.00548 -0.00166 -0.00068 -0.00013 -0.00004 29 3PY -0.00320 -0.00354 0.00013 0.00005 -0.00013 30 3PZ -0.00236 -0.00275 0.00004 -0.00013 0.00033 26 27 28 29 30 26 4 H 1S 0.22133 27 2S 0.12806 0.09169 28 3PX -0.01100 -0.00395 0.00154 29 3PY 0.00635 0.00228 -0.00029 0.00121 30 3PZ 0.00434 0.00104 -0.00015 0.00008 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06807 2 2S -0.03061 0.41415 3 2PX 0.00000 0.00000 0.45620 4 2PY 0.00000 0.00000 0.00000 0.45615 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62810 6 3S -0.03546 0.32958 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11731 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25774 10 4XX -0.00026 -0.00299 0.00000 0.00000 0.00000 11 4YY -0.00026 -0.00300 0.00000 0.00000 0.00000 12 4ZZ 0.00003 -0.01149 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00162 0.02434 0.00000 0.07572 0.01230 17 2S 0.00010 -0.00170 0.00000 0.03095 0.00505 18 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 19 3PY -0.00034 0.00396 0.00000 0.00289 0.00188 20 3PZ -0.00009 0.00113 0.00000 0.00144 0.00096 21 3 H 1S -0.00162 0.02439 0.05688 0.01896 0.01226 22 2S 0.00010 -0.00170 0.02321 0.00774 0.00502 23 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 24 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 25 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 26 4 H 1S -0.00162 0.02439 0.05688 0.01896 0.01226 27 2S 0.00010 -0.00170 0.02321 0.00774 0.00502 28 3PX -0.00026 0.00298 0.00084 0.00174 0.00140 29 3PY -0.00009 0.00099 0.00174 0.00021 0.00047 30 3PZ -0.00009 0.00113 0.00108 0.00036 0.00096 6 7 8 9 10 6 3S 0.53572 7 3PX 0.00000 0.12470 8 3PY 0.00000 0.00000 0.12477 9 3PZ 0.00000 0.00000 0.00000 0.44628 10 4XX 0.00002 0.00000 0.00000 0.00000 0.00557 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.01497 0.00000 0.00000 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02894 0.00000 0.06798 0.01581 -0.00140 17 2S -0.01504 0.00000 0.04633 0.01208 -0.00231 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY 0.00206 0.00000 0.00013 0.00083 -0.00008 20 3PZ 0.00106 0.00000 0.00047 0.00255 0.00000 21 3 H 1S 0.02896 0.05101 0.01702 0.01576 0.00118 22 2S -0.01506 0.03473 0.01159 0.01202 0.00112 23 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 24 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 25 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 26 4 H 1S 0.02896 0.05101 0.01702 0.01576 0.00118 27 2S -0.01506 0.03473 0.01159 0.01202 0.00112 28 3PX 0.00155 -0.00009 0.00056 0.00062 -0.00004 29 3PY 0.00052 0.00056 0.00060 0.00021 -0.00003 30 3PZ 0.00106 0.00035 0.00012 0.00256 0.00009 11 12 13 14 15 11 4YY 0.00557 12 4ZZ -0.00065 0.00694 13 4XY 0.00000 0.00000 0.00454 14 4XZ 0.00000 0.00000 0.00000 0.00661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 16 2 H 1S 0.00337 0.00035 0.00000 0.00000 0.00409 17 2S 0.00244 0.00125 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 0.00003 0.00014 0.00000 19 3PY -0.00007 0.00004 0.00000 0.00000 0.00017 20 3PZ 0.00017 0.00007 0.00000 0.00000 0.00000 21 3 H 1S -0.00121 0.00034 0.00202 0.00306 0.00102 22 2S -0.00126 0.00124 0.00028 0.00044 0.00015 23 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 24 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 25 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 26 4 H 1S -0.00121 0.00034 0.00202 0.00306 0.00102 27 2S -0.00126 0.00124 0.00028 0.00044 0.00015 28 3PX -0.00009 0.00003 0.00003 0.00004 0.00012 29 3PY 0.00002 0.00001 0.00000 0.00012 0.00002 30 3PZ 0.00001 0.00007 0.00006 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.22126 17 2S 0.08436 0.09181 18 3PX 0.00000 0.00000 0.00104 19 3PY 0.00000 0.00000 0.00000 0.00171 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 21 3 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 22 2S -0.00778 -0.01493 0.00023 -0.00003 0.00000 23 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00095 -0.00779 0.00012 0.00011 0.00000 27 2S -0.00778 -0.01493 0.00023 -0.00003 0.00000 28 3PX 0.00000 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00033 0.00000 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22133 22 2S 0.08430 0.09169 23 3PX 0.00000 0.00000 0.00154 24 3PY 0.00000 0.00000 0.00000 0.00121 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 26 4 H 1S -0.00096 -0.00778 0.00023 0.00000 0.00000 27 2S -0.00778 -0.01492 0.00020 0.00000 0.00000 28 3PX 0.00023 0.00020 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22133 27 2S 0.08430 0.09169 28 3PX 0.00000 0.00000 0.00154 29 3PY 0.00000 0.00000 0.00000 0.00121 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 N 1S 1.99565 2 2S 0.77896 3 2PX 0.74267 4 2PY 0.74254 5 2PZ 0.94625 6 3S 0.86600 7 3PX 0.41667 8 3PY 0.41680 9 3PZ 0.79761 10 4XX 0.00212 11 4YY 0.00211 12 4ZZ -0.01567 13 4XY 0.00933 14 4XZ 0.01408 15 4YZ 0.01409 16 2 H 1S 0.51848 17 2S 0.21086 18 3PX 0.00507 19 3PY 0.01340 20 3PZ 0.00917 21 3 H 1S 0.51864 22 2S 0.21060 23 3PX 0.01133 24 3PY 0.00716 25 3PZ 0.00918 26 4 H 1S 0.51864 27 2S 0.21060 28 3PX 0.01133 29 3PY 0.00716 30 3PZ 0.00918 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.732604 0.332155 0.332225 0.332225 2 H 0.332155 0.485961 -0.030564 -0.030564 3 H 0.332225 -0.030564 0.485786 -0.030547 4 H 0.332225 -0.030564 -0.030547 0.485786 Mulliken charges: 1 1 N -0.729210 2 H 0.243011 3 H 0.243099 4 H 0.243099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= -1.8646 Tot= 1.8646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2014 YY= -6.2023 ZZ= -8.8022 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8672 YY= 0.8663 ZZ= -1.7336 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7848 ZZZ= -1.6819 XYY= 0.0000 XXY= -0.7871 XXZ= -0.8833 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6741 YYYY= -9.6776 ZZZZ= -9.8299 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3159 ZZZX= 0.0000 ZZZY= 0.0008 XXYY= -3.2253 XXZZ= -3.2889 YYZZ= -3.2885 XXYZ= 0.3163 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193890294888D+01 E-N=-1.557533599986D+02 KE= 5.629375527298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.540126 22.082720 2 O -1.136345 1.776567 3 O -0.618568 1.290175 4 O -0.618375 1.289909 5 O -0.423246 1.585277 6 V 0.220643 0.884749 7 V 0.321905 0.872394 8 V 0.321979 0.872152 9 V 0.892451 1.656719 10 V 0.892510 1.656663 11 V 0.962308 2.673001 12 V 1.155676 3.006429 13 V 1.155863 3.009911 14 V 1.157082 2.659849 15 V 1.357498 2.031966 16 V 1.690074 2.414077 17 V 1.690189 2.414190 18 V 2.130647 2.879573 19 V 2.400521 2.926045 20 V 2.559354 3.208314 21 V 2.559450 3.207929 22 V 2.681599 3.451098 23 V 2.682107 3.452120 24 V 3.123101 3.738570 25 V 3.296221 3.937065 26 V 3.296365 3.937165 27 V 3.588416 5.747309 28 V 3.817565 5.459220 29 V 3.817938 5.461271 30 V 4.314667 8.930394 Total kinetic energy from orbitals= 5.604929704216D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the QCI/CC density Job title: nh3 ccsd Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.51164 3 N 1 S Ryd( 3S) 0.00382 4 N 1 S Ryd( 4S) 0.00031 5 N 1 px Val( 2p) 1.35069 6 N 1 px Ryd( 3p) 0.00710 7 N 1 py Val( 2p) 1.35070 8 N 1 py Ryd( 3p) 0.00709 9 N 1 pz Val( 2p) 1.80654 10 N 1 pz Ryd( 3p) 0.02009 11 N 1 dxy Ryd( 3d) 0.00510 12 N 1 dxz Ryd( 3d) 0.00818 13 N 1 dyz Ryd( 3d) 0.00818 14 N 1 dx2y2 Ryd( 3d) 0.00510 15 N 1 dz2 Ryd( 3d) 0.00733 16 H 2 S Val( 1S) 0.63084 17 H 2 S Ryd( 2S) 0.00280 18 H 2 px Ryd( 2p) 0.00082 19 H 2 py Ryd( 2p) 0.00072 20 H 2 pz Ryd( 2p) 0.00097 21 H 3 S Val( 1S) 0.63083 22 H 3 S Ryd( 2S) 0.00280 23 H 3 px Ryd( 2p) 0.00075 24 H 3 py Ryd( 2p) 0.00079 25 H 3 pz Ryd( 2p) 0.00097 26 H 4 S Val( 1S) 0.63083 27 H 4 S Ryd( 2S) 0.00280 28 H 4 px Ryd( 2p) 0.00075 29 H 4 py Ryd( 2p) 0.00079 30 H 4 pz Ryd( 2p) 0.00097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09156 1.99968 6.01958 0.07230 8.09156 H 2 0.36385 0.00000 0.63084 0.00531 0.63615 H 3 0.36386 0.00000 0.63083 0.00532 0.63614 H 4 0.36386 0.00000 0.63083 0.00532 0.63614 ======================================================================= * Total * 0.00000 1.99968 7.91207 0.08825 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9840% of 2) Valence 7.91207 ( 98.9009% of 8) Natural Minimal Basis 9.91175 ( 99.1175% of 10) Natural Rydberg Basis 0.08825 ( 0.8825% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.51)2p( 4.51)3p( 0.03)3d( 0.03) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.86788 0.13212 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.86820 ( 98.352% of 8) ================== ============================ Total Lewis 9.86788 ( 98.679% of 10) ----------------------------------------------------- Valence non-Lewis 0.06439 ( 0.644% of 10) Rydberg non-Lewis 0.06773 ( 0.677% of 10) ================== ============================ Total non-Lewis 0.13212 ( 1.321% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96694) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) 0.0003 0.4990 0.0044 0.0026 0.0000 0.0000 0.8146 0.0257 -0.2905 0.0064 0.0000 0.0000 -0.0418 -0.0225 -0.0046 ( 31.34%) 0.5598* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0000 -0.0206 0.0080 2. (1.96696) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) 0.0003 0.4992 0.0044 0.0026 -0.7056 -0.0223 -0.4074 -0.0129 -0.2898 0.0064 0.0195 0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 0.0179 0.0103 0.0080 3. (1.96696) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) 0.0003 0.4992 0.0044 0.0026 0.7056 0.0223 -0.4074 -0.0129 -0.2898 0.0064 -0.0195 -0.0362 0.0209 0.0113 -0.0047 ( 31.34%) 0.5598* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0031 -0.0179 0.0103 0.0080 4. (1.99968) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96734) LP ( 1) N 1 s( 25.19%)p 2.97( 74.69%)d 0.00( 0.12%) 0.0002 0.5017 -0.0103 -0.0049 0.0000 0.0000 0.0006 0.0000 0.8628 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0347 6. (0.01638) RY*( 1) N 1 s( 7.84%)p11.63( 91.26%)d 0.11( 0.90%) 0.0000 0.0168 0.2795 -0.0058 0.0000 0.0000 0.0000 0.0007 0.0526 0.9538 0.0000 0.0000 0.0001 0.0000 0.0947 7. (0.00696) RY*( 2) N 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0499 -0.8409 0.0000 0.0005 0.0000 0.0000 0.1819 0.5073 -0.0003 8. (0.00697) RY*( 3) N 1 s( 0.00%)p 1.00( 70.97%)d 0.41( 29.03%) 0.0000 0.0000 0.0000 0.0000 -0.0499 0.8409 0.0000 0.0000 0.0000 0.0000 -0.5073 -0.1815 0.0000 0.0000 0.0000 9. (0.00540) RY*( 4) N 1 s( 0.00%)p 1.00( 1.18%)d83.40( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0343 -0.1033 0.0000 0.0000 0.0000 0.0000 -0.4851 0.8677 0.0000 0.0000 0.0000 10. (0.00540) RY*( 5) N 1 s( 0.00%)p 1.00( 1.19%)d83.18( 98.81%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 -0.0343 0.1035 0.0000 -0.0001 0.0000 0.0000 -0.8672 0.4858 0.0002 11. (0.00540) RY*( 6) N 1 s( 17.22%)p 0.01( 0.12%)d 4.80( 82.66%) 0.0000 -0.0234 0.4108 0.0539 0.0000 0.0000 0.0000 0.0001 -0.0194 -0.0283 0.0000 0.0000 -0.0003 -0.0006 -0.9092 12. (0.00208) RY*( 7) N 1 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0008 -0.0001 0.0000 0.0000 0.0265 0.5303 0.0000 -0.0007 0.0000 0.0000 0.4606 0.7112 -0.0002 13. (0.00208) RY*( 8) N 1 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.5302 0.0000 0.0000 0.0000 0.0000 0.7117 0.4600 0.0000 0.0000 0.0000 14. (0.00179) RY*( 9) N 1 s( 76.58%)p 0.11( 8.49%)d 0.20( 14.93%) 0.0000 0.0039 0.8582 -0.1712 0.0000 0.0000 0.0000 -0.0004 0.0057 -0.2913 0.0000 0.0000 -0.0001 -0.0009 0.3864 15. (0.00018) RY*(10) N 1 s( 98.42%)p 0.00( 0.20%)d 0.01( 1.38%) 0.0000 0.0006 0.1284 0.9837 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0438 0.0000 0.0000 0.0001 -0.0001 0.1175 16. (0.00299) RY*( 1) H 2 s( 93.41%)p 0.07( 6.59%) 0.0086 0.9665 0.0000 0.2132 -0.1429 17. (0.00104) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 0.0017 0.0395 0.0000 0.4264 0.9036 18. (0.00082) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00019) RY*( 4) H 2 s( 6.48%)p14.43( 93.52%) -0.0206 0.2538 0.0000 -0.8788 0.4036 20. (0.00299) RY*( 1) H 3 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 -0.1846 -0.1067 -0.1426 21. (0.00104) RY*( 2) H 3 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 -0.3688 -0.2124 0.9040 22. (0.00082) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4999 0.8661 -0.0004 23. (0.00019) RY*( 4) H 3 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 0.7613 0.4397 0.4029 24. (0.00299) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) 0.0086 0.9665 0.1846 -0.1067 -0.1426 25. (0.00104) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 0.0017 0.0394 0.3688 -0.2124 0.9040 26. (0.00082) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4999 0.8661 -0.0004 27. (0.00019) RY*( 4) H 4 s( 6.47%)p14.45( 93.53%) -0.0206 0.2536 -0.7613 0.4397 0.4029 28. (0.02148) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 24.90%)p 3.01( 74.87%)d 0.01( 0.23%) -0.0003 -0.4990 -0.0044 -0.0026 0.0000 0.0000 -0.8146 -0.0257 0.2905 -0.0064 0.0000 0.0000 0.0418 0.0225 0.0046 ( 68.66%) -0.8286* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0000 0.0206 -0.0080 29. (0.02146) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) -0.0003 -0.4992 -0.0044 -0.0026 0.7056 0.0223 0.4074 0.0129 0.2898 -0.0064 -0.0195 -0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 -0.0179 -0.0103 -0.0080 30. (0.02146) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 24.92%)p 3.00( 74.85%)d 0.01( 0.23%) -0.0003 -0.4992 -0.0044 -0.0026 -0.7056 -0.0223 0.4074 0.0129 0.2898 -0.0064 0.0195 0.0362 -0.0209 -0.0113 0.0047 ( 68.66%) -0.8286* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0031 0.0179 -0.0103 -0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.9 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.8 210.0 108.6 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.8 330.0 108.6 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.96694 2. BD ( 1) N 1 - H 3 1.96696 3. BD ( 1) N 1 - H 4 1.96696 4. CR ( 1) N 1 1.99968 5. LP ( 1) N 1 1.96734 6. RY*( 1) N 1 0.01638 7. RY*( 2) N 1 0.00696 8. RY*( 3) N 1 0.00697 9. RY*( 4) N 1 0.00540 10. RY*( 5) N 1 0.00540 11. RY*( 6) N 1 0.00540 12. RY*( 7) N 1 0.00208 13. RY*( 8) N 1 0.00208 14. RY*( 9) N 1 0.00179 15. RY*( 10) N 1 0.00018 16. RY*( 1) H 2 0.00299 17. RY*( 2) H 2 0.00104 18. RY*( 3) H 2 0.00082 19. RY*( 4) H 2 0.00019 20. RY*( 1) H 3 0.00299 21. RY*( 2) H 3 0.00104 22. RY*( 3) H 3 0.00082 23. RY*( 4) H 3 0.00019 24. RY*( 1) H 4 0.00299 25. RY*( 2) H 4 0.00104 26. RY*( 3) H 4 0.00082 27. RY*( 4) H 4 0.00019 28. BD*( 1) N 1 - H 2 0.02148 29. BD*( 1) N 1 - H 3 0.02146 30. BD*( 1) N 1 - H 4 0.02146 ------------------------------- Total Lewis 9.86788 ( 98.6788%) Valence non-Lewis 0.06439 ( 0.6439%) Rydberg non-Lewis 0.06773 ( 0.6773%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000351731 -0.000159213 2 1 0.000000000 -0.000290987 0.000152086 3 1 0.000005323 -0.000030372 0.000003564 4 1 -0.000005323 -0.000030372 0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351731 RMS 0.000146854 NDeriv= 12 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Maximum difference in off-diagonal FC elements: I= 6 J= 2 Difference= 3.3120776887D-06 Max difference between analytic and numerical forces: I= 2 Difference= 8.2843054100D-07 Full mass-weighted force constant matrix: Low frequencies --- -0.9188 -0.6514 -0.0043 12.3301 12.3758 13.6883 Low frequencies --- 1140.4461 1731.0451 1731.0454 Diagonal vibrational polarizability: 0.1258222 0.1258225 3.1969923 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1140.4461 1731.0451 1731.0454 Red. masses -- 1.1801 1.0648 1.0648 Frc consts -- 0.9043 1.8799 1.8799 IR Inten -- 154.4128 13.9380 13.9380 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3536.4681 3676.4150 3676.4151 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.5688 8.6675 8.6675 IR Inten -- 0.9391 0.3254 0.3254 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.48 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.48 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.09031 6.09031 9.42731 X 0.96152 0.27472 0.00000 Y -0.27472 0.96152 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.22157 14.22157 9.18754 Rotational constants (GHZ): 296.32975 296.32975 191.43756 Zero-point vibrational energy 92661.7 (Joules/Mol) 22.14669 (Kcal/Mol) Vibrational temperatures: 1640.85 2490.58 2490.59 5088.18 5289.53 (Kelvin) 5289.53 Zero-point correction= 0.035293 (Hartree/Particle) Thermal correction to Energy= 0.038151 Thermal correction to Enthalpy= 0.039095 Thermal correction to Gibbs Free Energy= 0.017266 Sum of electronic and zero-point Energies= -56.363254 Sum of electronic and thermal Energies= -56.360396 Sum of electronic and thermal Enthalpies= -56.359452 Sum of electronic and thermal Free Energies= -56.381280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.940 6.274 45.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.439 Vibrational 22.162 0.313 0.062 Q Log10(Q) Ln(Q) Total Bot 0.114305D-07 -7.941936 -18.286983 Total V=0 0.195741D+09 8.291681 19.092301 Vib (Bot) 0.586625D-16 -16.231640 -37.374732 Vib (V=0) 0.100456D+01 0.001977 0.004552 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.705600D+02 1.848559 4.256464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005997 0.000000000 0.000000000 2 1 -0.000001999 0.000012339 0.000000000 3 1 -0.000001999 -0.000006170 -0.000010686 4 1 -0.000001999 -0.000006170 0.000010686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012339 RMS 0.000006485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012147 RMS 0.000008295 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47074 R2 -0.00334 0.47074 R3 -0.00334 -0.00334 0.47074 A1 0.00902 0.00902 -0.00784 0.05559 A2 0.02199 -0.00208 0.02471 -0.04303 0.14575 A3 -0.00208 0.02199 0.02471 -0.04303 -0.02104 D1 -0.01855 -0.01855 -0.01212 -0.02598 -0.00449 A3 D1 A3 0.14575 D1 -0.00449 0.03296 ITU= 0 Eigenvalues --- 0.04902 0.15688 0.16491 0.46952 0.47596 Eigenvalues --- 0.47598 Angle between quadratic step and forces= 46.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.74D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 R2 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 R3 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 A1 1.84816 0.00000 0.00000 -0.00003 -0.00003 1.84813 A2 1.84816 0.00000 0.00000 -0.00003 -0.00003 1.84813 A3 1.84816 0.00000 0.00000 -0.00003 -0.00003 1.84813 D1 -1.95743 0.00000 0.00000 0.00005 0.00005 -1.95738 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-6.131528D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 -DE/DX = 0.0 ! ! R2 R(1,3) 1.014 -DE/DX = 0.0 ! ! R3 R(1,4) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.8918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.8918 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -112.1525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-010|Freq|RCCSD-FC|6-31G(d,p)|H3N1|DP361 8|15-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD (FC)/6-31G(d,p) Freq||nh3 ccsd||0,1|N,-0.8840595528,2.1612907685,0.|H, -0.4903278796,1.2268666821,-0.0000001147|H,-0.4903109895,2.6284955952, 0.8092309451|H,-0.4903109895,2.628495794,-0.8092308304||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.1950376|MP2=-56.3832118|MP3=-56.3959776|M P4D=-56.3998584|MP4DQ=-56.3975272|MP4SDQ=-56.3981154|CCSD=-56.3985466| RMSD=2.107e-020|RMSF=6.485e-006|ZeroPoint=0.035293|Thermal=0.0381505|D ipole=0.7332356,-0.0000088,0.|DipoleDeriv=-0.5740879,0.0000032,0.,-0.0 000036,-0.3108815,0.,0.,0.,-0.3108795,0.1913704,0.1894991,0.,0.0948976 ,0.0439583,0.,0.,0.,0.1632863,0.1913653,-0.0947511,-0.1641132,-0.04745 04,0.1334569,-0.0516671,-0.0821859,-0.0516681,0.0737929,0.1913653,-0.0 947512,0.1641132,-0.0474504,0.1334569,0.0516671,0.0821859,0.0516681,0. 0737929|Quadrupole=-1.2897356,0.6448678,0.6448678,0.0000233,0.,0.|Quad rupoleDeriv=-0.3988935,0.1994392,0.1994543,0.0000125,0.,0.,0.0000218,- 0.6259263,0.6259045,0.4368774,0.,-0.0000002,0.,-0.0000002,0.0000002,0. ,0.436891,0.625902,0.4588308,-0.4052429,-0.053588,-0.751862,0.,0.,0.36 17146,-0.5959661,0.2342515,-0.003283,0.,0.,0.,0.0000001,-0.0000002,0., 0.2008412,-0.832383,0.4588515,-0.1415082,-0.3173433,0.3759203,0.651119 7,-0.1522759,-0.180862,0.6109358,-0.4300738,0.1498233,-0.088393,0.5401 827,-0.313261,-0.3835481,0.6968091,-0.0883925,0.0477537,0.1032374,0.45 88515,-0.1415083,-0.3173432,0.3759204,-0.6511196,0.1522759,-0.180862,0 .6109359,-0.4300739,0.1498233,0.088393,-0.5401825,0.313261,0.3835482,- 0.6968091,0.0883925,0.0477537,0.1032375|PG=C03V [C3(N1),3SGV(H1)]|NIma g=0||0.24285949,0.00000590,0.66300933,0.,0.,0.66300929,-0.08094999,0.1 8624643,0.00000002,0.07930620,0.12329338,-0.37896462,-0.00000004,-0.14 755131,0.41589287,0.00000002,-0.00000004,-0.06304586,-0.00000002,0.000 00004,0.06255810,-0.08095559,-0.09312614,-0.16129869,0.00082218,0.0121 2876,0.01533663,0.07931154,-0.06164921,-0.14202283,-0.13679370,-0.0193 4702,-0.01846373,-0.03597318,0.07377853,0.15088909,-0.10677996,-0.1367 9445,-0.29998226,-0.00283544,0.00357029,0.00024390,0.12778855,0.152995 34,0.32755655,-0.08095559,-0.09312618,0.16129867,0.00082218,0.01212876 ,-0.01533663,0.00082244,0.00721790,-0.01817279,0.07931154,-0.06164923, -0.14202290,0.13679374,-0.01934702,-0.01846374,0.03597318,0.00721790,0 .00959759,-0.01977140,0.07377856,0.15088916,0.10677995,0.13679449,-0.2 9998220,0.00283544,-0.00357030,0.00024391,0.01817279,0.01977141,-0.027 81769,-0.12778853,-0.15299539,0.32755647||-0.00000600,0.,0.,0.00000200 ,-0.00001234,0.,0.00000200,0.00000617,0.00001069,0.00000200,0.00000617 ,-0.00001069|||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:53:54 2019.