Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350772/Gau-12479.inp" -scrdir="/scratch/webmo-13362/350772/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12480. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-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=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- 2H-123-triazole (2H-prot) ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 4 A5 5 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.49199 B2 1.26446 B3 1.34097 B4 1.49199 B5 1.10243 B6 1.10243 B7 1.11258 B8 1.11258 A1 108.84301 A2 111.58703 A3 99.13992 A4 126.04981 A5 126.04981 A6 110.67153 A7 110.67153 D1 0. D2 0. D3 180. D4 -180. D5 116.28626 D6 -116.28626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 estimate D2E/DX2 ! ! R2 R(1,5) 1.492 estimate D2E/DX2 ! ! R3 R(1,8) 1.1126 estimate D2E/DX2 ! ! R4 R(1,9) 1.1126 estimate D2E/DX2 ! ! R5 R(2,3) 1.2645 estimate D2E/DX2 ! ! R6 R(3,4) 1.341 estimate D2E/DX2 ! ! R7 R(3,7) 1.1024 estimate D2E/DX2 ! ! R8 R(4,5) 1.2645 estimate D2E/DX2 ! ! R9 R(4,6) 1.1024 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.1399 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6715 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.6715 estimate D2E/DX2 ! ! A4 A(5,1,8) 110.6715 estimate D2E/DX2 ! ! A5 A(5,1,9) 110.6715 estimate D2E/DX2 ! ! A6 A(8,1,9) 114.0419 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.843 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.587 estimate D2E/DX2 ! ! A9 A(2,3,7) 122.3632 estimate D2E/DX2 ! ! A10 A(4,3,7) 126.0498 estimate D2E/DX2 ! ! A11 A(3,4,5) 111.587 estimate D2E/DX2 ! ! A12 A(3,4,6) 126.0498 estimate D2E/DX2 ! ! A13 A(5,4,6) 122.3632 estimate D2E/DX2 ! ! A14 A(1,5,4) 108.843 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) 116.2863 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -116.2863 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,5,4) -116.2863 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 116.2863 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D11 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(6,4,5,1) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.491986 3 6 0 1.196693 0.000000 1.900376 4 6 0 2.066338 0.000000 0.879632 5 7 0 1.473043 0.000000 -0.236996 6 1 0 3.165549 0.000000 0.963830 7 1 0 1.454428 0.000000 2.972257 8 1 0 -0.460993 -0.933312 -0.392753 9 1 0 -0.460993 0.933312 -0.392753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.491986 0.000000 3 C 2.245775 1.264459 0.000000 4 C 2.245775 2.155164 1.340970 0.000000 5 N 1.491986 2.271395 2.155164 1.264459 0.000000 6 H 3.309028 3.209307 2.180255 1.102431 2.075226 7 H 3.309028 2.075226 1.102431 2.180255 3.209307 8 H 1.112583 2.153097 2.979503 2.979503 2.153097 9 H 1.112583 2.153097 2.979503 2.979503 2.153097 6 7 8 9 6 H 0.000000 7 H 2.638506 0.000000 8 H 3.982863 3.982863 0.000000 9 H 3.982863 3.982863 1.866624 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.192553 2 7 0 0.000000 -1.135697 0.224972 3 6 0 0.000000 -0.670485 -0.950798 4 6 0 0.000000 0.670485 -0.950798 5 7 0 0.000000 1.135697 0.224972 6 1 0 0.000000 1.319253 -1.842120 7 1 0 0.000000 -1.319253 -1.842120 8 1 0 -0.933312 0.000000 1.798168 9 1 0 0.933312 0.000000 1.798168 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6861086 8.6921809 4.7317519 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 171.5617577097 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.192553 2 N 2 1.8300 1.100 0.000000 -1.135697 0.224972 3 C 3 1.9255 1.100 0.000000 -0.670485 -0.950798 4 C 4 1.9255 1.100 0.000000 0.670485 -0.950798 5 N 5 1.8300 1.100 0.000000 1.135697 0.224972 6 H 6 1.4430 1.100 0.000000 1.319253 -1.842120 7 H 7 1.4430 1.100 0.000000 -1.319253 -1.842120 8 H 8 1.4430 1.100 -0.933312 0.000000 1.798168 9 H 9 1.4430 1.100 0.933312 0.000000 1.798168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.47D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) Virtual (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9966798. 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. Inv3: Mode=1 IEnd= 2435403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 611 148. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 9.09D-15 for 835 823. Error on total polarization charges = 0.00177 SCF Done: E(RHF) = -241.120585300 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0033 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3284659897D-01 E2= -0.9719411009D-01 alpha-beta T2 = 0.1853850100D+00 E2= -0.5435345564D+00 beta-beta T2 = 0.3284659897D-01 E2= -0.9719411009D-01 ANorm= 0.1118516074D+01 E2 = -0.7379227766D+00 EUMP2 = -0.24185850807634D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9382782. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.11D-03 Max=1.25D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=2.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.84D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.04D-04 Max=1.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.23D-05 Max=8.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=1.93D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.79D-06 Max=3.84D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.51D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-07 Max=1.96D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.99D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.76D-09 Max=6.79D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.22D-09 Max=1.03D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-10 Max=1.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.56D-11 Max=4.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) Virtual (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.80220 -15.68608 -15.68603 -11.35046 -11.34899 Alpha occ. eigenvalues -- -1.47458 -1.24817 -1.22485 -0.95577 -0.85860 Alpha occ. eigenvalues -- -0.80859 -0.79933 -0.70353 -0.67041 -0.57811 Alpha occ. eigenvalues -- -0.55858 -0.50506 -0.48189 Alpha virt. eigenvalues -- 0.02027 0.14492 0.20796 0.20984 0.21659 Alpha virt. eigenvalues -- 0.22484 0.28890 0.30988 0.36872 0.52069 Alpha virt. eigenvalues -- 0.56262 0.66748 0.68312 0.75897 0.78768 Alpha virt. eigenvalues -- 0.81135 0.83830 0.87503 0.87624 0.90254 Alpha virt. eigenvalues -- 0.93226 0.99711 1.00749 1.00842 1.02829 Alpha virt. eigenvalues -- 1.03416 1.04797 1.10015 1.12617 1.13076 Alpha virt. eigenvalues -- 1.23379 1.36255 1.41051 1.56730 1.58903 Alpha virt. eigenvalues -- 1.62966 1.71167 1.73189 1.78972 1.79229 Alpha virt. eigenvalues -- 2.10162 2.13637 2.19520 2.25491 2.26465 Alpha virt. eigenvalues -- 2.31123 2.34437 2.43741 2.52151 2.60236 Alpha virt. eigenvalues -- 2.63658 2.64087 2.78836 2.88403 2.88597 Alpha virt. eigenvalues -- 2.95991 3.00375 3.07181 3.30141 3.39832 Alpha virt. eigenvalues -- 3.98963 4.24018 4.40355 4.46065 4.67782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.772130 0.160583 -0.101364 -0.101364 0.160583 0.002842 2 N 0.160583 6.764565 0.531722 -0.028870 -0.108309 0.002543 3 C -0.101364 0.531722 4.774245 0.374001 -0.028870 -0.024960 4 C -0.101364 -0.028870 0.374001 4.774245 0.531722 0.364834 5 N 0.160583 -0.108309 -0.028870 0.531722 6.764565 -0.022374 6 H 0.002842 0.002543 -0.024960 0.364834 -0.022374 0.333773 7 H 0.002842 -0.022374 0.364834 -0.024960 0.002543 0.001046 8 H 0.272111 -0.013751 0.000672 0.000672 -0.013751 -0.000041 9 H 0.272111 -0.013751 0.000672 0.000672 -0.013751 -0.000041 7 8 9 1 N 0.002842 0.272111 0.272111 2 N -0.022374 -0.013751 -0.013751 3 C 0.364834 0.000672 0.000672 4 C -0.024960 0.000672 0.000672 5 N 0.002543 -0.013751 -0.013751 6 H 0.001046 -0.000041 -0.000041 7 H 0.333773 -0.000041 -0.000041 8 H -0.000041 0.218649 -0.005688 9 H -0.000041 -0.005688 0.218649 Mulliken charges: 1 1 N -0.440474 2 N -0.272358 3 C 0.109048 4 C 0.109048 5 N -0.272358 6 H 0.342379 7 H 0.342379 8 H 0.541168 9 H 0.541168 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.641862 2 N -0.272358 3 C 0.451427 4 C 0.451427 5 N -0.272358 Electronic spatial extent (au): = 273.8988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7755 Tot= 0.7755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2620 YY= -31.3479 ZZ= -8.0752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0337 YY= -10.1195 ZZ= 13.1532 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 10.7900 XYY= 0.0000 XXY= 0.0000 XXZ= 8.2605 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.5042 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.1633 YYYY= -167.1498 ZZZZ= -94.8125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.7921 XXZZ= -18.4145 YYZZ= -39.5422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.715617577097D+02 E-N=-8.976816195544D+02 KE= 2.403332524488D+02 Symmetry A1 KE= 1.411756848821D+02 Symmetry A2 KE= 3.094089425893D+00 Symmetry B1 KE= 5.199902032572D+00 Symmetry B2 KE= 9.086357610824D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 0.039001955 0.000000000 0.033228539 2 7 -0.096363760 0.000000000 0.007962840 3 6 -0.031895006 0.000000000 0.088902666 4 6 0.082707505 0.000000000 -0.045611886 5 7 -0.007445266 0.000000000 -0.096405130 6 1 -0.012712631 0.000000000 -0.008222890 7 1 -0.010137838 0.000000000 -0.011245050 8 1 0.018422521 0.042028466 0.015695455 9 1 0.018422521 -0.042028466 0.015695455 ------------------------------------------------------------------- Cartesian Forces: Max 0.096405130 RMS 0.040519183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121142014 RMS 0.031870908 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00821 0.02633 0.03015 0.03165 0.08355 Eigenvalues --- 0.10075 0.10189 0.10752 0.16000 0.16000 Eigenvalues --- 0.22553 0.23490 0.31838 0.32328 0.32328 Eigenvalues --- 0.32620 0.33415 0.33415 0.53801 0.71542 Eigenvalues --- 0.76948 RFO step: Lambda=-8.63966015D-02 EMin= 8.21295958D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.06474720 RMS(Int)= 0.00230392 Iteration 2 RMS(Cart)= 0.00191622 RMS(Int)= 0.00109465 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00109465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109465 ClnCor: largest displacement from symmetrization is 3.21D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81945 -0.00659 0.00000 -0.02123 -0.01977 2.79968 R2 2.81945 -0.00659 0.00000 -0.02123 -0.01977 2.79968 R3 2.10248 -0.04843 0.00000 -0.07774 -0.07774 2.02474 R4 2.10248 -0.04843 0.00000 -0.07774 -0.07774 2.02474 R5 2.38948 0.02987 0.00000 0.02518 0.02448 2.41396 R6 2.53407 0.12114 0.00000 0.13050 0.12870 2.66277 R7 2.08329 -0.01330 0.00000 -0.02080 -0.02080 2.06249 R8 2.38948 0.02987 0.00000 0.02518 0.02448 2.41396 R9 2.08329 -0.01330 0.00000 -0.02080 -0.02080 2.06249 A1 1.73032 0.09142 0.00000 0.16342 0.16562 1.89594 A2 1.93158 -0.01996 0.00000 -0.02910 -0.03090 1.90068 A3 1.93158 -0.01996 0.00000 -0.02910 -0.03090 1.90068 A4 1.93158 -0.01996 0.00000 -0.02910 -0.03090 1.90068 A5 1.93158 -0.01996 0.00000 -0.02910 -0.03090 1.90068 A6 1.99041 -0.00099 0.00000 -0.02436 -0.02630 1.96410 A7 1.89967 -0.04886 0.00000 -0.10814 -0.10720 1.79247 A8 1.94756 0.00315 0.00000 0.02643 0.02439 1.97195 A9 2.13564 -0.00910 0.00000 -0.03331 -0.03229 2.10335 A10 2.19998 0.00595 0.00000 0.00688 0.00790 2.20788 A11 1.94756 0.00315 0.00000 0.02643 0.02439 1.97195 A12 2.19998 0.00595 0.00000 0.00688 0.00790 2.20788 A13 2.13564 -0.00910 0.00000 -0.03331 -0.03229 2.10335 A14 1.89967 -0.04886 0.00000 -0.10814 -0.10720 1.79247 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.02958 0.01589 0.00000 0.03823 0.03818 2.06776 D3 -2.02958 -0.01589 0.00000 -0.03823 -0.03818 -2.06776 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02958 -0.01589 0.00000 -0.03823 -0.03818 -2.06776 D6 2.02958 0.01589 0.00000 0.03823 0.03818 2.06776 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.121142 0.000450 NO RMS Force 0.031871 0.000300 NO Maximum Displacement 0.138735 0.001800 NO RMS Displacement 0.065306 0.001200 NO Predicted change in Energy=-4.235664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.052945 0.000000 0.045108 2 7 0 -0.069602 0.000000 1.521557 3 6 0 1.149052 0.000000 1.904524 4 6 0 2.062865 0.000000 0.831937 5 7 0 1.491182 0.000000 -0.310412 6 1 0 3.151724 0.000000 0.906696 7 1 0 1.395823 0.000000 2.967683 8 1 0 -0.399962 -0.891054 -0.340756 9 1 0 -0.399962 0.891054 -0.340756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.481526 0.000000 3 C 2.158443 1.277412 0.000000 4 C 2.158443 2.241203 1.409077 0.000000 5 N 1.481526 2.406690 2.241203 1.277412 0.000000 6 H 3.216328 3.279481 2.237489 1.091423 2.058823 7 H 3.216328 2.058823 1.091423 2.237489 3.279481 8 H 1.071445 2.090771 2.869617 2.869617 2.090771 9 H 1.071445 2.090771 2.869617 2.869617 2.090771 6 7 8 9 6 H 0.000000 7 H 2.707556 0.000000 8 H 3.868409 3.868409 0.000000 9 H 3.868409 3.868409 1.782109 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.114240 2 7 0 0.000000 -1.203345 0.250017 3 6 0 0.000000 -0.704538 -0.925982 4 6 0 0.000000 0.704538 -0.925982 5 7 0 0.000000 1.203345 0.250017 6 1 0 0.000000 1.353778 -1.803302 7 1 0 0.000000 -1.353778 -1.803302 8 1 0 -0.891054 0.000000 1.709232 9 1 0 0.891054 0.000000 1.709232 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4010549 8.7494148 4.6656805 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.8066046489 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.114240 2 N 2 1.8300 1.100 0.000000 -1.203345 0.250017 3 C 3 1.9255 1.100 0.000000 -0.704538 -0.925982 4 C 4 1.9255 1.100 0.000000 0.704538 -0.925982 5 N 5 1.8300 1.100 0.000000 1.203345 0.250017 6 H 6 1.4430 1.100 0.000000 1.353778 -1.803302 7 H 7 1.4430 1.100 0.000000 -1.353778 -1.803302 8 H 8 1.4430 1.100 -0.891054 0.000000 1.709232 9 H 9 1.4430 1.100 0.891054 0.000000 1.709232 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.73D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=9935506. 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. Inv3: Mode=1 IEnd= 2349675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 619 114. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-12 for 883 833. Error on total polarization charges = 0.00174 SCF Done: E(RHF) = -241.157454855 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0037 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3289842361D-01 E2= -0.9698710294D-01 alpha-beta T2 = 0.1852124020D+00 E2= -0.5426920329D+00 beta-beta T2 = 0.3289842361D-01 E2= -0.9698710294D-01 ANorm= 0.1118485248D+01 E2 = -0.7366662388D+00 EUMP2 = -0.24189412109369D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9321338. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.34D-03 Max=1.34D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.39D-04 Max=1.37D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.45D-05 Max=9.13D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.58D-05 Max=2.03D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.54D-06 Max=3.10D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.16D-07 Max=4.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-07 Max=2.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.92D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.50D-09 Max=7.15D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-09 Max=7.79D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-10 Max=1.20D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.85D-11 Max=1.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 0.003092274 0.000000000 0.002634528 2 7 -0.030275759 0.000000000 -0.017222378 3 6 -0.001738507 0.000000000 0.044895850 4 6 0.044049668 0.000000000 -0.008847963 5 7 -0.021812897 0.000000000 -0.027155652 6 1 -0.005737611 0.000000000 -0.001620751 7 1 -0.002511570 0.000000000 -0.005407313 8 1 0.007467201 0.024220070 0.006361840 9 1 0.007467201 -0.024220070 0.006361840 ------------------------------------------------------------------- Cartesian Forces: Max 0.044895850 RMS 0.017123806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038576028 RMS 0.011330742 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.56D-02 DEPred=-4.24D-02 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2783D-01 Trust test= 8.41D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.02638 0.03009 0.03157 0.07223 Eigenvalues --- 0.09652 0.11506 0.11966 0.16000 0.16072 Eigenvalues --- 0.22548 0.28705 0.31709 0.32328 0.32782 Eigenvalues --- 0.33327 0.33415 0.36718 0.55257 0.72146 Eigenvalues --- 0.76873 RFO step: Lambda=-7.28747421D-03 EMin= 7.33217123D-03 Quartic linear search produced a step of 0.38985. Iteration 1 RMS(Cart)= 0.03440195 RMS(Int)= 0.00101304 Iteration 2 RMS(Cart)= 0.00060709 RMS(Int)= 0.00061797 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00061797 ClnCor: largest displacement from symmetrization is 3.25D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79968 -0.00629 -0.00771 -0.02885 -0.03583 2.76384 R2 2.79968 -0.00629 -0.00771 -0.02885 -0.03583 2.76384 R3 2.02474 -0.02559 -0.03031 -0.06395 -0.09426 1.93048 R4 2.02474 -0.02559 -0.03031 -0.06395 -0.09426 1.93048 R5 2.41396 0.02285 0.00954 0.03081 0.04003 2.45399 R6 2.66277 0.03858 0.05018 0.03692 0.08622 2.74899 R7 2.06249 -0.00584 -0.00811 -0.01215 -0.02026 2.04223 R8 2.41396 0.02285 0.00954 0.03081 0.04003 2.45399 R9 2.06249 -0.00584 -0.00811 -0.01215 -0.02026 2.04223 A1 1.89594 0.01969 0.06457 -0.01809 0.04696 1.94290 A2 1.90068 -0.00345 -0.01205 0.01739 0.00397 1.90465 A3 1.90068 -0.00345 -0.01205 0.01739 0.00397 1.90465 A4 1.90068 -0.00345 -0.01205 0.01739 0.00397 1.90465 A5 1.90068 -0.00345 -0.01205 0.01739 0.00397 1.90465 A6 1.96410 -0.00486 -0.01025 -0.05100 -0.06217 1.90193 A7 1.79247 -0.00209 -0.04179 0.03996 -0.00118 1.79128 A8 1.97195 -0.00776 0.00951 -0.03091 -0.02230 1.94965 A9 2.10335 0.00262 -0.01259 0.01842 0.00628 2.10963 A10 2.20788 0.00514 0.00308 0.01249 0.01602 2.22390 A11 1.97195 -0.00776 0.00951 -0.03091 -0.02230 1.94965 A12 2.20788 0.00514 0.00308 0.01249 0.01602 2.22390 A13 2.10335 0.00262 -0.01259 0.01842 0.00628 2.10963 A14 1.79247 -0.00209 -0.04179 0.03996 -0.00118 1.79128 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06776 0.00517 0.01488 0.02042 0.03553 2.10329 D3 -2.06776 -0.00517 -0.01488 -0.02042 -0.03553 -2.10329 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06776 -0.00517 -0.01488 -0.02042 -0.03553 -2.10329 D6 2.06776 0.00517 0.01488 0.02042 0.03553 2.10329 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038576 0.000450 NO RMS Force 0.011331 0.000300 NO Maximum Displacement 0.112486 0.001800 NO RMS Displacement 0.034489 0.001200 NO Predicted change in Energy=-6.430111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.065463 0.000000 0.055772 2 7 0 -0.089705 0.000000 1.510082 3 6 0 1.140169 0.000000 1.926926 4 6 0 2.083572 0.000000 0.819609 5 7 0 1.476660 0.000000 -0.328437 6 1 0 3.162783 0.000000 0.876355 7 1 0 1.367624 0.000000 2.983421 8 1 0 -0.386251 -0.831529 -0.329074 9 1 0 -0.386251 0.831529 -0.329074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.462564 0.000000 3 C 2.157825 1.298595 0.000000 4 C 2.157825 2.280325 1.454702 0.000000 5 N 1.462564 2.415294 2.280325 1.298595 0.000000 6 H 3.204177 3.313652 2.279181 1.080703 2.072326 7 H 3.204177 2.072326 1.080703 2.279181 3.313652 8 H 1.021564 2.040068 2.847970 2.847970 2.040068 9 H 1.021564 2.040068 2.847970 2.847970 2.040068 6 7 8 9 6 H 0.000000 7 H 2.768090 0.000000 8 H 3.839289 3.839289 0.000000 9 H 3.839289 3.839289 1.663059 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.095184 2 7 0 0.000000 -1.207647 0.270151 3 6 0 0.000000 -0.727351 -0.936359 4 6 0 0.000000 0.727351 -0.936359 5 7 0 0.000000 1.207647 0.270151 6 1 0 0.000000 1.384045 -1.794654 7 1 0 0.000000 -1.384045 -1.794654 8 1 0 -0.831529 0.000000 1.688608 9 1 0 0.831529 0.000000 1.688608 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4437783 8.5954228 4.6143481 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.4323223253 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.095184 2 N 2 1.8300 1.100 0.000000 -1.207647 0.270151 3 C 3 1.9255 1.100 0.000000 -0.727351 -0.936359 4 C 4 1.9255 1.100 0.000000 0.727351 -0.936359 5 N 5 1.8300 1.100 0.000000 1.207647 0.270151 6 H 6 1.4430 1.100 0.000000 1.384045 -1.794654 7 H 7 1.4430 1.100 0.000000 -1.384045 -1.794654 8 H 8 1.4430 1.100 -0.831529 0.000000 1.688608 9 H 9 1.4430 1.100 0.831529 0.000000 1.688608 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.94D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=9912302. 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. Inv3: Mode=1 IEnd= 2286387. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 539. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 631 515. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-12 for 644 610. Error on total polarization charges = 0.00146 SCF Done: E(RHF) = -241.165138042 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0037 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3285096853D-01 E2= -0.9671529836D-01 alpha-beta T2 = 0.1849230324D+00 E2= -0.5415082831D+00 beta-beta T2 = 0.3285096853D-01 E2= -0.9671529836D-01 ANorm= 0.1118313449D+01 E2 = -0.7349388799D+00 EUMP2 = -0.24190007692208D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9275923. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.44D-03 Max=1.39D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-04 Max=2.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.82D-05 Max=9.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-06 Max=3.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.44D-07 Max=9.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.67D-08 Max=3.12D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.60D-09 Max=6.23D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-09 Max=7.60D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-10 Max=1.31D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.88D-11 Max=1.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 0.017558945 0.000000000 0.014959714 2 7 0.000354494 0.000000000 -0.002959931 3 6 -0.005962972 0.000000000 0.001976559 4 6 0.001004269 0.000000000 -0.006201231 5 7 -0.002866040 0.000000000 0.000820166 6 1 0.001379538 0.000000000 -0.000318425 7 1 -0.000095248 0.000000000 0.001412604 8 1 -0.005686493 -0.009556849 -0.004844727 9 1 -0.005686493 0.009556849 -0.004844727 ------------------------------------------------------------------- Cartesian Forces: Max 0.017558945 RMS 0.005859787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012118617 RMS 0.003279672 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.96D-03 DEPred=-6.43D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3335D-01 Trust test= 9.26D-01 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.02615 0.03007 0.03154 0.06742 Eigenvalues --- 0.09217 0.11942 0.12392 0.16000 0.16048 Eigenvalues --- 0.22574 0.27847 0.32328 0.32816 0.33311 Eigenvalues --- 0.33415 0.34936 0.40396 0.48972 0.72115 Eigenvalues --- 0.78136 RFO step: Lambda=-8.95349860D-04 EMin= 6.97061050D-03 Quartic linear search produced a step of -0.09332. Iteration 1 RMS(Cart)= 0.00674311 RMS(Int)= 0.00005217 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 ClnCor: largest displacement from symmetrization is 9.69D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76384 -0.00369 0.00334 -0.01676 -0.01341 2.75044 R2 2.76384 -0.00369 0.00334 -0.01676 -0.01341 2.75044 R3 1.93048 0.01212 0.00880 0.02123 0.03003 1.96051 R4 1.93048 0.01212 0.00880 0.02123 0.03003 1.96051 R5 2.45399 -0.00253 -0.00374 0.00299 -0.00076 2.45323 R6 2.74899 0.00572 -0.00805 0.02134 0.01328 2.76227 R7 2.04223 0.00136 0.00189 0.00097 0.00286 2.04509 R8 2.45399 -0.00253 -0.00374 0.00299 -0.00076 2.45323 R9 2.04223 0.00136 0.00189 0.00097 0.00286 2.04509 A1 1.94290 0.00402 -0.00438 0.01842 0.01409 1.95699 A2 1.90465 -0.00092 -0.00037 -0.00052 -0.00087 1.90377 A3 1.90465 -0.00092 -0.00037 -0.00052 -0.00087 1.90377 A4 1.90465 -0.00092 -0.00037 -0.00052 -0.00087 1.90377 A5 1.90465 -0.00092 -0.00037 -0.00052 -0.00087 1.90377 A6 1.90193 -0.00043 0.00580 -0.01709 -0.01129 1.89064 A7 1.79128 -0.00120 0.00011 -0.00428 -0.00417 1.78712 A8 1.94965 -0.00081 0.00208 -0.00494 -0.00288 1.94678 A9 2.10963 0.00000 -0.00059 -0.00019 -0.00076 2.10887 A10 2.22390 0.00080 -0.00149 0.00512 0.00364 2.22754 A11 1.94965 -0.00081 0.00208 -0.00494 -0.00288 1.94678 A12 2.22390 0.00080 -0.00149 0.00512 0.00364 2.22754 A13 2.10963 0.00000 -0.00059 -0.00019 -0.00076 2.10887 A14 1.79128 -0.00120 0.00011 -0.00428 -0.00417 1.78712 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10329 0.00080 -0.00332 0.01066 0.00733 2.11062 D3 -2.10329 -0.00080 0.00332 -0.01066 -0.00733 -2.11062 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10329 -0.00080 0.00332 -0.01066 -0.00733 -2.11062 D6 2.10329 0.00080 -0.00332 0.01066 0.00733 2.11062 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012119 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.017990 0.001800 NO RMS Displacement 0.006729 0.001200 NO Predicted change in Energy=-5.135942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.074029 0.000000 0.063070 2 7 0 -0.090576 0.000000 1.509202 3 6 0 1.137716 0.000000 1.929452 4 6 0 2.085676 0.000000 0.816785 5 7 0 1.475653 0.000000 -0.329157 6 1 0 3.166599 0.000000 0.869676 7 1 0 1.361636 0.000000 2.988249 8 1 0 -0.388334 -0.841049 -0.330849 9 1 0 -0.388334 0.841049 -0.330849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.455470 0.000000 3 C 2.148211 1.298196 0.000000 4 C 2.148211 2.283751 1.461731 0.000000 5 N 1.455470 2.415086 2.283751 1.298196 0.000000 6 H 3.196029 3.319365 2.288993 1.082216 2.072800 7 H 3.196029 2.072800 1.082216 2.288993 3.319365 8 H 1.037456 2.044948 2.853971 2.853971 2.044948 9 H 1.037456 2.044948 2.853971 2.853971 2.044948 6 7 8 9 6 H 0.000000 7 H 2.783208 0.000000 8 H 3.845279 3.845279 0.000000 9 H 3.845279 3.845279 1.682099 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.085294 2 7 0 0.000000 -1.207543 0.272747 3 6 0 0.000000 -0.730865 -0.934767 4 6 0 0.000000 0.730865 -0.934767 5 7 0 0.000000 1.207543 0.272747 6 1 0 0.000000 1.391604 -1.791864 7 1 0 0.000000 -1.391604 -1.791864 8 1 0 -0.841049 0.000000 1.692708 9 1 0 0.841049 0.000000 1.692708 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4959560 8.5676905 4.6214338 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.4543611208 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.085294 2 N 2 1.8300 1.100 0.000000 -1.207543 0.272747 3 C 3 1.9255 1.100 0.000000 -0.730865 -0.934767 4 C 4 1.9255 1.100 0.000000 0.730865 -0.934767 5 N 5 1.8300 1.100 0.000000 1.207543 0.272747 6 H 6 1.4430 1.100 0.000000 1.391604 -1.791864 7 H 7 1.4430 1.100 0.000000 -1.391604 -1.791864 8 H 8 1.4430 1.100 -0.841049 0.000000 1.692708 9 H 9 1.4430 1.100 0.841049 0.000000 1.692708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.95D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9904658. 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. Inv3: Mode=1 IEnd= 2265483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 856 353. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 753 703. Error on total polarization charges = 0.00150 SCF Done: E(RHF) = -241.164975948 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0039 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3288896232D-01 E2= -0.9684355502D-01 alpha-beta T2 = 0.1850743058D+00 E2= -0.5419213039D+00 beta-beta T2 = 0.3288896232D-01 E2= -0.9684355502D-01 ANorm= 0.1118415053D+01 E2 = -0.7356084139D+00 EUMP2 = -0.24190058436183D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9260934. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.41D-03 Max=1.37D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.28D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.95D-04 Max=1.50D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.52D-04 Max=2.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.81D-05 Max=9.37D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.66D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-06 Max=3.09D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.28D-08 Max=5.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-08 Max=2.37D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.04D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-09 Max=7.92D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.86D-11 Max=1.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 0.000016796 0.000000000 0.000014310 2 7 0.002206004 0.000000000 -0.001700962 3 6 -0.002045424 0.000000000 0.001393567 4 6 0.001050966 0.000000000 -0.002240816 5 7 -0.001328951 0.000000000 0.002448187 6 1 0.000204732 0.000000000 0.000152740 7 1 0.000183321 0.000000000 0.000177870 8 1 -0.000143723 0.000771028 -0.000122448 9 1 -0.000143723 -0.000771028 -0.000122448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448187 RMS 0.001039271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288867 RMS 0.000588748 Search for a local minimum. Step number 4 out of a maximum of 47 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 4 DE= -5.07D-04 DEPred=-5.14D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.0652D+00 1.6377D-01 Trust test= 9.88D-01 RLast= 5.46D-02 DXMaxT set to 6.33D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.02611 0.03006 0.03153 0.06619 Eigenvalues --- 0.08715 0.12059 0.12502 0.16000 0.16060 Eigenvalues --- 0.22579 0.25181 0.32328 0.32825 0.33315 Eigenvalues --- 0.33415 0.36870 0.43596 0.50518 0.72105 Eigenvalues --- 0.77325 RFO step: Lambda=-4.13713997D-05 EMin= 6.87817798D-03 Quartic linear search produced a step of 0.00518. Iteration 1 RMS(Cart)= 0.00202222 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75044 -0.00107 -0.00007 -0.00439 -0.00446 2.74598 R2 2.75044 -0.00107 -0.00007 -0.00439 -0.00446 2.74598 R3 1.96051 -0.00051 0.00016 -0.00078 -0.00063 1.95988 R4 1.96051 -0.00051 0.00016 -0.00078 -0.00063 1.95988 R5 2.45323 -0.00085 0.00000 -0.00094 -0.00094 2.45229 R6 2.76227 0.00109 0.00007 0.00415 0.00422 2.76649 R7 2.04509 0.00021 0.00001 0.00058 0.00060 2.04569 R8 2.45323 -0.00085 0.00000 -0.00094 -0.00094 2.45229 R9 2.04509 0.00021 0.00001 0.00058 0.00060 2.04569 A1 1.95699 -0.00096 0.00007 -0.00121 -0.00114 1.95585 A2 1.90377 0.00038 0.00000 0.00184 0.00184 1.90561 A3 1.90377 0.00038 0.00000 0.00184 0.00184 1.90561 A4 1.90377 0.00038 0.00000 0.00184 0.00184 1.90561 A5 1.90377 0.00038 0.00000 0.00184 0.00184 1.90561 A6 1.89064 -0.00058 -0.00006 -0.00639 -0.00644 1.88420 A7 1.78712 0.00129 -0.00002 0.00337 0.00335 1.79047 A8 1.94678 -0.00081 -0.00001 -0.00276 -0.00278 1.94400 A9 2.10887 0.00055 0.00000 0.00187 0.00186 2.11073 A10 2.22754 0.00026 0.00002 0.00090 0.00092 2.22846 A11 1.94678 -0.00081 -0.00001 -0.00276 -0.00278 1.94400 A12 2.22754 0.00026 0.00002 0.00090 0.00092 2.22846 A13 2.10887 0.00055 0.00000 0.00187 0.00186 2.11073 A14 1.78712 0.00129 -0.00002 0.00337 0.00335 1.79047 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11062 0.00013 0.00004 0.00279 0.00282 2.11344 D3 -2.11062 -0.00013 -0.00004 -0.00279 -0.00282 -2.11344 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11062 -0.00013 -0.00004 -0.00279 -0.00282 -2.11344 D6 2.11062 0.00013 0.00004 0.00279 0.00282 2.11344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.004214 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-2.068134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.074544 0.000000 0.063510 2 7 0 -0.088970 0.000000 1.507389 3 6 0 1.137679 0.000000 1.930886 4 6 0 2.087086 0.000000 0.816521 5 7 0 1.474118 0.000000 -0.327283 6 1 0 3.168372 0.000000 0.868438 7 1 0 1.360695 0.000000 2.990196 8 1 0 -0.389730 -0.838819 -0.332038 9 1 0 -0.389730 0.838819 -0.332038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.453108 0.000000 3 C 2.148802 1.297697 0.000000 4 C 2.148802 2.283094 1.463962 0.000000 5 N 1.453108 2.410241 2.283094 1.297697 0.000000 6 H 3.196823 3.319417 2.291836 1.082531 2.073703 7 H 3.196823 2.073703 1.082531 2.291836 3.319417 8 H 1.037124 2.043910 2.856120 2.856120 2.043910 9 H 1.037124 2.043910 2.856120 2.856120 2.043910 6 7 8 9 6 H 0.000000 7 H 2.787392 0.000000 8 H 3.847707 3.847707 0.000000 9 H 3.847707 3.847707 1.677638 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.084986 2 7 0 0.000000 -1.205120 0.273069 3 6 0 0.000000 -0.731981 -0.935300 4 6 0 0.000000 0.731981 -0.935300 5 7 0 0.000000 1.205120 0.273069 6 1 0 0.000000 1.393696 -1.792042 7 1 0 0.000000 -1.393696 -1.792042 8 1 0 -0.838819 0.000000 1.694911 9 1 0 0.838819 0.000000 1.694911 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4909146 8.5852024 4.6246879 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.5225588438 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.084986 2 N 2 1.8300 1.100 0.000000 -1.205120 0.273069 3 C 3 1.9255 1.100 0.000000 -0.731981 -0.935300 4 C 4 1.9255 1.100 0.000000 0.731981 -0.935300 5 N 5 1.8300 1.100 0.000000 1.205120 0.273069 6 H 6 1.4430 1.100 0.000000 1.393696 -1.792042 7 H 7 1.4430 1.100 0.000000 -1.393696 -1.792042 8 H 8 1.4430 1.100 -0.838819 0.000000 1.694911 9 H 9 1.4430 1.100 0.838819 0.000000 1.694911 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.95D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9904658. 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. Inv3: Mode=1 IEnd= 2265483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 287. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 816 44. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-14 for 753 703. Error on total polarization charges = 0.00150 SCF Done: E(RHF) = -241.165395434 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0039 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3284161703D-01 E2= -0.9679523120D-01 alpha-beta T2 = 0.1847999704D+00 E2= -0.5416233026D+00 beta-beta T2 = 0.3284161703D-01 E2= -0.9679523120D-01 ANorm= 0.1118250063D+01 E2 = -0.7352137650D+00 EUMP2 = -0.24190060919872D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9260934. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.39D-03 Max=1.37D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.93D-04 Max=1.50D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.51D-04 Max=2.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.78D-05 Max=9.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.66D-05 Max=2.14D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.60D-06 Max=3.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.35D-07 Max=3.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.34D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.96D-10 Max=7.37D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.84D-11 Max=1.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 -0.000044078 0.000000000 -0.000037554 2 7 0.000911389 0.000000000 -0.000209144 3 6 -0.000914001 0.000000000 0.000211059 4 6 0.000063194 0.000000000 -0.000935922 5 7 -0.000061718 0.000000000 0.000933039 6 1 -0.000072389 0.000000000 0.000064647 7 1 0.000052327 0.000000000 -0.000081739 8 1 0.000032638 0.000142076 0.000027807 9 1 0.000032638 -0.000142076 0.000027807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935922 RMS 0.000363872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685609 RMS 0.000194963 Search for a local minimum. Step number 5 out of a maximum of 47 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 5 DE= -2.48D-05 DEPred=-2.07D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.0652D+00 4.1955D-02 Trust test= 1.20D+00 RLast= 1.40D-02 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00687 0.02608 0.03006 0.03153 0.06607 Eigenvalues --- 0.08711 0.12062 0.12508 0.16000 0.16029 Eigenvalues --- 0.22582 0.22632 0.32328 0.32823 0.33286 Eigenvalues --- 0.33415 0.35521 0.42494 0.50092 0.72080 Eigenvalues --- 0.75522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.14536899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25067 -0.25067 Iteration 1 RMS(Cart)= 0.00041875 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.26D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74598 -0.00028 -0.00112 -0.00027 -0.00139 2.74459 R2 2.74598 -0.00028 -0.00112 -0.00027 -0.00139 2.74459 R3 1.95988 -0.00014 -0.00016 -0.00014 -0.00030 1.95958 R4 1.95988 -0.00014 -0.00016 -0.00014 -0.00030 1.95958 R5 2.45229 -0.00069 -0.00024 -0.00088 -0.00112 2.45118 R6 2.76649 0.00024 0.00106 0.00000 0.00106 2.76755 R7 2.04569 -0.00007 0.00015 -0.00039 -0.00024 2.04545 R8 2.45229 -0.00069 -0.00024 -0.00088 -0.00112 2.45118 R9 2.04569 -0.00007 0.00015 -0.00039 -0.00024 2.04545 A1 1.95585 -0.00020 -0.00029 -0.00007 -0.00036 1.95549 A2 1.90561 0.00006 0.00046 -0.00015 0.00031 1.90592 A3 1.90561 0.00006 0.00046 -0.00015 0.00031 1.90592 A4 1.90561 0.00006 0.00046 -0.00015 0.00031 1.90592 A5 1.90561 0.00006 0.00046 -0.00015 0.00031 1.90592 A6 1.88420 -0.00005 -0.00162 0.00071 -0.00090 1.88329 A7 1.79047 0.00021 0.00084 0.00002 0.00085 1.79132 A8 1.94400 -0.00011 -0.00070 0.00002 -0.00068 1.94332 A9 2.11073 0.00013 0.00047 0.00034 0.00080 2.11153 A10 2.22846 -0.00001 0.00023 -0.00036 -0.00013 2.22833 A11 1.94400 -0.00011 -0.00070 0.00002 -0.00068 1.94332 A12 2.22846 -0.00001 0.00023 -0.00036 -0.00013 2.22833 A13 2.11073 0.00013 0.00047 0.00034 0.00080 2.11153 A14 1.79047 0.00021 0.00084 0.00002 0.00085 1.79132 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11344 -0.00001 0.00071 -0.00034 0.00037 2.11381 D3 -2.11344 0.00001 -0.00071 0.00034 -0.00037 -2.11381 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11344 0.00001 -0.00071 0.00034 -0.00037 -2.11381 D6 2.11344 -0.00001 0.00071 -0.00034 0.00037 2.11381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.788408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.074773 0.000000 0.063704 2 7 0 -0.088402 0.000000 1.506883 3 6 0 1.137401 0.000000 1.931018 4 6 0 2.087172 0.000000 0.816225 5 7 0 1.473709 0.000000 -0.326642 6 1 0 3.168325 0.000000 0.868273 7 1 0 1.360525 0.000000 2.990176 8 1 0 -0.389719 -0.838417 -0.332029 9 1 0 -0.389719 0.838417 -0.332029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.452374 0.000000 3 C 2.148497 1.297106 0.000000 4 C 2.148497 2.282571 1.464523 0.000000 5 N 1.452374 2.408735 2.282571 1.297106 0.000000 6 H 3.196466 3.318749 2.292178 1.082405 2.073535 7 H 3.196466 2.073535 1.082405 2.292178 3.318749 8 H 1.036967 2.043363 2.855945 2.855945 2.043363 9 H 1.036967 2.043363 2.855945 2.855945 2.043363 6 7 8 9 6 H 0.000000 7 H 2.787583 0.000000 8 H 3.847512 3.847512 0.000000 9 H 3.847512 3.847512 1.676833 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.084734 2 7 0 0.000000 -1.204368 0.273013 3 6 0 0.000000 -0.732261 -0.935126 4 6 0 0.000000 0.732261 -0.935126 5 7 0 0.000000 1.204368 0.273013 6 1 0 0.000000 1.393791 -1.791852 7 1 0 0.000000 -1.393791 -1.791852 8 1 0 -0.838417 0.000000 1.694945 9 1 0 0.838417 0.000000 1.694945 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4942752 8.5912991 4.6271396 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.5700679397 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.084734 2 N 2 1.8300 1.100 0.000000 -1.204368 0.273013 3 C 3 1.9255 1.100 0.000000 -0.732261 -0.935126 4 C 4 1.9255 1.100 0.000000 0.732261 -0.935126 5 N 5 1.8300 1.100 0.000000 1.204368 0.273013 6 H 6 1.4430 1.100 0.000000 1.393791 -1.791852 7 H 7 1.4430 1.100 0.000000 -1.393791 -1.791852 8 H 8 1.4430 1.100 -0.838417 0.000000 1.694945 9 H 9 1.4430 1.100 0.838417 0.000000 1.694945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.95D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9904658. 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. Inv3: Mode=1 IEnd= 2265483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 742 488. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 539. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-14 for 752 702. Error on total polarization charges = 0.00150 SCF Done: E(RHF) = -241.165610776 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0038 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3281569077D-01 E2= -0.9676943256D-01 alpha-beta T2 = 0.1846433788D+00 E2= -0.5414614545D+00 beta-beta T2 = 0.3281569077D-01 E2= -0.9676943256D-01 ANorm= 0.1118156859D+01 E2 = -0.7350003196D+00 EUMP2 = -0.24190061109571D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9260934. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.38D-03 Max=1.37D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-04 Max=2.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.75D-05 Max=9.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.65D-05 Max=2.14D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.59D-06 Max=3.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.59D-07 Max=3.90D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=1.60D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.43D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.32D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.91D-10 Max=7.35D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.28D-10 Max=1.35D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.83D-11 Max=1.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 -0.000105054 0.000000000 -0.000089503 2 7 0.000128162 0.000000000 0.000085628 3 6 -0.000194972 0.000000000 0.000035012 4 6 0.000003597 0.000000000 -0.000198058 5 7 0.000104899 0.000000000 0.000112934 6 1 0.000011439 0.000000000 0.000028283 7 1 0.000029741 0.000000000 0.000006801 8 1 0.000011093 -0.000012036 0.000009451 9 1 0.000011093 0.000012036 0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198058 RMS 0.000073942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111109 RMS 0.000035326 Search for a local minimum. Step number 6 out of a maximum of 47 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 5 6 DE= -1.90D-06 DEPred=-1.79D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-03 DXNew= 1.0652D+00 1.0945D-02 Trust test= 1.06D+00 RLast= 3.65D-03 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00687 0.02607 0.03007 0.03153 0.06607 Eigenvalues --- 0.08894 0.12061 0.12508 0.15507 0.16000 Eigenvalues --- 0.22583 0.23930 0.32328 0.32518 0.32822 Eigenvalues --- 0.33415 0.34436 0.42373 0.50619 0.70689 Eigenvalues --- 0.72073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.20588245D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13030 -0.15677 0.02647 Iteration 1 RMS(Cart)= 0.00009183 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.06D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74459 0.00006 -0.00006 0.00025 0.00018 2.74477 R2 2.74459 0.00006 -0.00006 0.00025 0.00018 2.74477 R3 1.95958 0.00000 -0.00002 0.00002 -0.00001 1.95958 R4 1.95958 0.00000 -0.00002 0.00002 -0.00001 1.95958 R5 2.45118 -0.00011 -0.00012 -0.00008 -0.00020 2.45097 R6 2.76755 0.00009 0.00003 0.00015 0.00018 2.76773 R7 2.04545 0.00001 -0.00005 0.00009 0.00004 2.04549 R8 2.45118 -0.00011 -0.00012 -0.00008 -0.00020 2.45097 R9 2.04545 0.00001 -0.00005 0.00009 0.00004 2.04549 A1 1.95549 -0.00004 -0.00002 -0.00017 -0.00019 1.95531 A2 1.90592 0.00001 -0.00001 0.00001 0.00000 1.90592 A3 1.90592 0.00001 -0.00001 0.00001 0.00000 1.90592 A4 1.90592 0.00001 -0.00001 0.00001 0.00000 1.90592 A5 1.90592 0.00001 -0.00001 0.00001 0.00000 1.90592 A6 1.88329 0.00002 0.00005 0.00016 0.00021 1.88350 A7 1.79132 0.00001 0.00002 0.00008 0.00010 1.79142 A8 1.94332 0.00001 -0.00001 0.00001 0.00000 1.94332 A9 2.11153 0.00003 0.00006 0.00016 0.00021 2.11175 A10 2.22833 -0.00003 -0.00004 -0.00017 -0.00021 2.22812 A11 1.94332 0.00001 -0.00001 0.00001 0.00000 1.94332 A12 2.22833 -0.00003 -0.00004 -0.00017 -0.00021 2.22812 A13 2.11153 0.00003 0.00006 0.00016 0.00021 2.11175 A14 1.79132 0.00001 0.00002 0.00008 0.00010 1.79142 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11381 -0.00001 -0.00003 -0.00010 -0.00013 2.11368 D3 -2.11381 0.00001 0.00003 0.00010 0.00013 -2.11368 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11381 0.00001 0.00003 0.00010 0.00013 -2.11368 D6 2.11381 -0.00001 -0.00003 -0.00010 -0.00013 2.11368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.100271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4524 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.037 -DE/DX = 0.0 ! ! R4 R(1,9) 1.037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2971 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4645 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2971 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0416 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.2011 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2011 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.2011 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.2011 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.9047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.6351 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.3441 -DE/DX = 0.0 ! ! A9 A(2,3,7) 120.982 -DE/DX = 0.0 ! ! A10 A(4,3,7) 127.6739 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.3441 -DE/DX = 0.0 ! ! A12 A(3,4,6) 127.6739 -DE/DX = 0.0 ! ! A13 A(5,4,6) 120.982 -DE/DX = 0.0 ! ! A14 A(1,5,4) 102.6351 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 121.1123 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -121.1123 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) -121.1123 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 121.1123 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.074773 0.000000 0.063704 2 7 0 -0.088402 0.000000 1.506883 3 6 0 1.137401 0.000000 1.931018 4 6 0 2.087172 0.000000 0.816225 5 7 0 1.473709 0.000000 -0.326642 6 1 0 3.168325 0.000000 0.868273 7 1 0 1.360525 0.000000 2.990176 8 1 0 -0.389719 -0.838417 -0.332029 9 1 0 -0.389719 0.838417 -0.332029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.452374 0.000000 3 C 2.148497 1.297106 0.000000 4 C 2.148497 2.282571 1.464523 0.000000 5 N 1.452374 2.408735 2.282571 1.297106 0.000000 6 H 3.196466 3.318749 2.292178 1.082405 2.073535 7 H 3.196466 2.073535 1.082405 2.292178 3.318749 8 H 1.036967 2.043363 2.855945 2.855945 2.043363 9 H 1.036967 2.043363 2.855945 2.855945 2.043363 6 7 8 9 6 H 0.000000 7 H 2.787583 0.000000 8 H 3.847512 3.847512 0.000000 9 H 3.847512 3.847512 1.676833 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.084734 2 7 0 0.000000 -1.204368 0.273013 3 6 0 0.000000 -0.732261 -0.935126 4 6 0 0.000000 0.732261 -0.935126 5 7 0 0.000000 1.204368 0.273013 6 1 0 0.000000 1.393791 -1.791852 7 1 0 0.000000 -1.393791 -1.791852 8 1 0 -0.838417 0.000000 1.694945 9 1 0 0.838417 0.000000 1.694945 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4942752 8.5912991 4.6271396 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.78966 -15.69733 -15.69729 -11.36974 -11.36893 Alpha occ. eigenvalues -- -1.49035 -1.26595 -1.21241 -0.93479 -0.88553 Alpha occ. eigenvalues -- -0.83663 -0.80519 -0.68571 -0.68164 -0.57203 Alpha occ. eigenvalues -- -0.55333 -0.53872 -0.49260 Alpha virt. eigenvalues -- 0.02160 0.17567 0.17594 0.23545 0.24567 Alpha virt. eigenvalues -- 0.25320 0.27449 0.29009 0.35208 0.48915 Alpha virt. eigenvalues -- 0.54354 0.69455 0.69460 0.75044 0.78216 Alpha virt. eigenvalues -- 0.80369 0.83663 0.86655 0.88665 0.89468 Alpha virt. eigenvalues -- 0.95652 0.98505 0.99600 1.01026 1.03581 Alpha virt. eigenvalues -- 1.04921 1.05814 1.08699 1.10849 1.11683 Alpha virt. eigenvalues -- 1.16617 1.36311 1.36951 1.52532 1.56857 Alpha virt. eigenvalues -- 1.65303 1.68421 1.71491 1.73323 1.76786 Alpha virt. eigenvalues -- 2.08804 2.11907 2.19050 2.22990 2.32039 Alpha virt. eigenvalues -- 2.33121 2.35973 2.46367 2.50849 2.51719 Alpha virt. eigenvalues -- 2.58663 2.70855 2.79480 2.80238 2.84621 Alpha virt. eigenvalues -- 2.89185 2.97774 3.05215 3.19083 3.30195 Alpha virt. eigenvalues -- 4.02983 4.19163 4.36466 4.41142 4.66843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.758046 0.155263 -0.121228 -0.121228 0.155263 0.003750 2 N 0.155263 6.747120 0.517647 -0.040326 -0.063811 0.001415 3 C -0.121228 0.517647 4.791472 0.394136 -0.040326 -0.018882 4 C -0.121228 -0.040326 0.394136 4.791472 0.517647 0.368603 5 N 0.155263 -0.063811 -0.040326 0.517647 6.747120 -0.023874 6 H 0.003750 0.001415 -0.018882 0.368603 -0.023874 0.328685 7 H 0.003750 -0.023874 0.368603 -0.018882 0.001415 0.000807 8 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 9 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 7 8 9 1 N 0.003750 0.289536 0.289536 2 N -0.023874 -0.017476 -0.017476 3 C 0.368603 0.000819 0.000819 4 C -0.018882 0.000819 0.000819 5 N 0.001415 -0.017476 -0.017476 6 H 0.000807 -0.000051 -0.000051 7 H 0.328685 -0.000051 -0.000051 8 H -0.000051 0.235096 -0.009504 9 H -0.000051 -0.009504 0.235096 Mulliken charges: 1 1 N -0.412688 2 N -0.258482 3 C 0.106939 4 C 0.106939 5 N -0.258482 6 H 0.339599 7 H 0.339599 8 H 0.518288 9 H 0.518288 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.623888 2 N -0.258482 3 C 0.446538 4 C 0.446538 5 N -0.258482 Electronic spatial extent (au): = 277.4937 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2747 YY= -30.1681 ZZ= -10.5185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2876 YY= -8.1810 ZZ= 11.4686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.5933 XYY= 0.0000 XXY= 0.0000 XXZ= 6.3326 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.7368 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.2269 YYYY= -179.8401 ZZZZ= -96.6988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.4708 XXZZ= -20.7520 YYZZ= -39.6854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.705700679397D+02 E-N=-8.953463573674D+02 KE= 2.402413390920D+02 Symmetry A1 KE= 1.410856911327D+02 Symmetry A2 KE= 3.037268697279D+00 Symmetry B1 KE= 5.366935080784D+00 Symmetry B2 KE= 9.075144418128D+01 B after Tr= 0.013794 0.000000 0.011752 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,1,B4,2,A3,3,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,4,A5,5,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.45237441 B2=1.29710597 B3=1.46452271 B4=1.45237441 B5=1.08240527 B6=1.08240527 B7=1.03696685 B8=1.03696685 A1=102.63506181 A2=111.34414328 A3=112.04158982 A4=127.67389975 A5=127.67389975 A6=109.20107127 A7=109.20107127 D1=0. D2=0. D3=180. D4=180. D5=121.11234884 D6=-121.11234884 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H4N3(1+)\ZDANOVSKAIA\21-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\2H-123-triazole (2H-prot)\\1,1\N,0.0747729148,0.,0.063704359 4\N,-0.0884021597,0.,1.5068832568\C,1.1374011708,0.,1.9310177834\C,2.0 871720569,0.,0.816225407\N,1.4737085707,0.,-0.3266422375\H,3.168325248 8,0.,0.8682730097\H,1.3605248804,0.,2.9901764059\H,-0.3897188542,-0.83 8416713,-0.3320292036\H,-0.3897188542,0.838416713,-0.3320292036\\Versi on=EM64L-G09RevD.01\State=1-A1\HF=-241.1656108\MP2=-241.9006111\RMSD=4 .270e-09\RMSF=7.394e-05\Dipole=-0.2538224,0.,-0.2162494\PG=C02V [C2(N1 ),SGV(C2H2N2),SGV'(H2)]\\@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 25.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 07:54:15 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.chk" ------------------------- 2H-123-triazole (2H-prot) ------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.074772914,0.,0.0637043603 N,0,-0.0884021606,0.,1.5068832577 C,0,1.13740117,0.,1.9310177844 C,0,2.0871720561,0.,0.816225408 N,0,1.4737085699,0.,-0.3266422366 H,0,3.168325248,0.,0.8682730107 H,0,1.3605248796,0.,2.9901764069 H,0,-0.389718855,-0.838416713,-0.3320292026 H,0,-0.389718855,0.838416713,-0.3320292026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.037 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.037 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2971 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4645 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.2971 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.0416 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.2011 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.2011 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.2011 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.2011 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.9047 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.6351 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.3441 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 120.982 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 127.6739 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 111.3441 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 127.6739 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 120.982 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 102.6351 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 121.1123 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -121.1123 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,5,4) -121.1123 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 121.1123 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,1) 180.0 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 0.074773 0.000000 0.063704 2 7 0 -0.088402 0.000000 1.506883 3 6 0 1.137401 0.000000 1.931018 4 6 0 2.087172 0.000000 0.816225 5 7 0 1.473709 0.000000 -0.326642 6 1 0 3.168325 0.000000 0.868273 7 1 0 1.360525 0.000000 2.990176 8 1 0 -0.389719 -0.838417 -0.332029 9 1 0 -0.389719 0.838417 -0.332029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.452374 0.000000 3 C 2.148497 1.297106 0.000000 4 C 2.148497 2.282571 1.464523 0.000000 5 N 1.452374 2.408735 2.282571 1.297106 0.000000 6 H 3.196466 3.318749 2.292178 1.082405 2.073535 7 H 3.196466 2.073535 1.082405 2.292178 3.318749 8 H 1.036967 2.043363 2.855945 2.855945 2.043363 9 H 1.036967 2.043363 2.855945 2.855945 2.043363 6 7 8 9 6 H 0.000000 7 H 2.787583 0.000000 8 H 3.847512 3.847512 0.000000 9 H 3.847512 3.847512 1.676833 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.084734 2 7 0 0.000000 -1.204368 0.273013 3 6 0 0.000000 -0.732261 -0.935126 4 6 0 0.000000 0.732261 -0.935126 5 7 0 0.000000 1.204368 0.273013 6 1 0 0.000000 1.393791 -1.791852 7 1 0 0.000000 -1.393791 -1.791852 8 1 0 -0.838417 0.000000 1.694945 9 1 0 0.838417 0.000000 1.694945 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4942752 8.5912991 4.6271396 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.5700679397 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.084734 2 N 2 1.8300 1.100 0.000000 -1.204368 0.273013 3 C 3 1.9255 1.100 0.000000 -0.732261 -0.935126 4 C 4 1.9255 1.100 0.000000 0.732261 -0.935126 5 N 5 1.8300 1.100 0.000000 1.204368 0.273013 6 H 6 1.4430 1.100 0.000000 1.393791 -1.791852 7 H 7 1.4430 1.100 0.000000 -1.393791 -1.791852 8 H 8 1.4430 1.100 -0.838417 0.000000 1.694945 9 H 9 1.4430 1.100 0.838417 0.000000 1.694945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.95D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350772/Gau-12480.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9904658. 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. Inv3: Mode=1 IEnd= 2265483. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 5.09D-15 for 742 488. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 539. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-14 for 752 702. Error on total polarization charges = 0.00150 SCF Done: E(RHF) = -241.165610776 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0038 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: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 1687140 words. Estimated scratch disk usage= 7743830 words. Actual scratch disk usage= 7743830 words. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3281569103D-01 E2= -0.9676943297D-01 alpha-beta T2 = 0.1846433796D+00 E2= -0.5414614552D+00 beta-beta T2 = 0.3281569103D-01 E2= -0.9676943297D-01 ANorm= 0.1118156859D+01 E2 = -0.7350003211D+00 EUMP2 = -0.24190061109718D+03 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9260934. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 3.90D-15 3.33D-09 XBig12= 1.36D+01 2.27D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.90D-15 3.33D-09 XBig12= 1.01D+00 3.25D-01. 27 vectors produced by pass 2 Test12= 3.90D-15 3.33D-09 XBig12= 2.68D-02 4.23D-02. 27 vectors produced by pass 3 Test12= 3.90D-15 3.33D-09 XBig12= 3.19D-04 4.37D-03. 27 vectors produced by pass 4 Test12= 3.90D-15 3.33D-09 XBig12= 1.61D-06 3.10D-04. 27 vectors produced by pass 5 Test12= 3.90D-15 3.33D-09 XBig12= 6.79D-09 1.67D-05. 23 vectors produced by pass 6 Test12= 3.90D-15 3.33D-09 XBig12= 3.63D-11 1.27D-06. 6 vectors produced by pass 7 Test12= 3.90D-15 3.33D-09 XBig12= 2.04D-13 9.14D-08. 1 vectors produced by pass 8 Test12= 3.90D-15 3.33D-09 XBig12= 9.80D-16 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 192 with 30 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 2737800 In DefCFB: NBatch= 1 ICI= 18 ICA= 65 LFMax= 18 Large arrays: LIAPS= 32240520 LIARS= 10196550 words. Semi-Direct transformation. ModeAB= 4 MOrb= 18 LenV= 33270142 LASXX= 4311531 LTotXX= 4311531 LenRXX= 8786187 LTotAB= 4474656 MaxLAS= 2820672 LenRXY= 0 NonZer= 13097718 LenScr= 20420608 LnRSAI= 2820672 LnScr1= 4935168 LExtra= 0 Total= 36962635 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3281569103D-01 E2= -0.9676943297D-01 alpha-beta T2 = 0.1846433796D+00 E2= -0.5414614552D+00 beta-beta T2 = 0.3281569103D-01 E2= -0.9676943297D-01 ANorm= 0.1581312595D+01 E2 = -0.7350003211D+00 EUMP2 = -0.24190061109718D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.38D-03 Max=1.37D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-04 Max=2.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.75D-05 Max=9.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.65D-05 Max=2.14D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.59D-06 Max=3.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.59D-07 Max=3.90D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=1.60D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.43D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.32D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.91D-10 Max=7.35D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.28D-10 Max=1.35D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.83D-11 Max=1.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 12975682. DD1Dir will call FoFMem 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.78966 -15.69733 -15.69729 -11.36974 -11.36893 Alpha occ. eigenvalues -- -1.49035 -1.26595 -1.21241 -0.93479 -0.88553 Alpha occ. eigenvalues -- -0.83663 -0.80519 -0.68571 -0.68164 -0.57203 Alpha occ. eigenvalues -- -0.55333 -0.53872 -0.49260 Alpha virt. eigenvalues -- 0.02160 0.17567 0.17594 0.23545 0.24567 Alpha virt. eigenvalues -- 0.25320 0.27449 0.29009 0.35208 0.48915 Alpha virt. eigenvalues -- 0.54354 0.69455 0.69460 0.75044 0.78216 Alpha virt. eigenvalues -- 0.80369 0.83663 0.86655 0.88665 0.89468 Alpha virt. eigenvalues -- 0.95652 0.98505 0.99600 1.01026 1.03581 Alpha virt. eigenvalues -- 1.04921 1.05814 1.08699 1.10849 1.11683 Alpha virt. eigenvalues -- 1.16617 1.36311 1.36951 1.52532 1.56857 Alpha virt. eigenvalues -- 1.65303 1.68421 1.71491 1.73323 1.76786 Alpha virt. eigenvalues -- 2.08804 2.11907 2.19050 2.22990 2.32039 Alpha virt. eigenvalues -- 2.33121 2.35973 2.46367 2.50849 2.51719 Alpha virt. eigenvalues -- 2.58663 2.70855 2.79480 2.80238 2.84621 Alpha virt. eigenvalues -- 2.89185 2.97774 3.05215 3.19083 3.30195 Alpha virt. eigenvalues -- 4.02983 4.19163 4.36466 4.41142 4.66843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.758046 0.155263 -0.121228 -0.121228 0.155263 0.003750 2 N 0.155263 6.747120 0.517647 -0.040326 -0.063811 0.001415 3 C -0.121228 0.517647 4.791472 0.394136 -0.040326 -0.018882 4 C -0.121228 -0.040326 0.394136 4.791472 0.517647 0.368603 5 N 0.155263 -0.063811 -0.040326 0.517647 6.747120 -0.023874 6 H 0.003750 0.001415 -0.018882 0.368603 -0.023874 0.328685 7 H 0.003750 -0.023874 0.368603 -0.018882 0.001415 0.000807 8 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 9 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 7 8 9 1 N 0.003750 0.289536 0.289536 2 N -0.023874 -0.017476 -0.017476 3 C 0.368603 0.000819 0.000819 4 C -0.018882 0.000819 0.000819 5 N 0.001415 -0.017476 -0.017476 6 H 0.000807 -0.000051 -0.000051 7 H 0.328685 -0.000051 -0.000051 8 H -0.000051 0.235096 -0.009504 9 H -0.000051 -0.009504 0.235096 Mulliken charges: 1 1 N -0.412688 2 N -0.258482 3 C 0.106939 4 C 0.106939 5 N -0.258482 6 H 0.339599 7 H 0.339599 8 H 0.518288 9 H 0.518288 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.623888 2 N -0.258482 3 C 0.446538 4 C 0.446538 5 N -0.258482 APT charges: 1 1 N -0.094190 2 N -0.168581 3 C 0.176138 4 C 0.176138 5 N -0.168581 6 H 0.166566 7 H 0.166566 8 H 0.372972 9 H 0.372972 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.651754 2 N -0.168581 3 C 0.342704 4 C 0.342704 5 N -0.168581 Electronic spatial extent (au): = 277.4937 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2747 YY= -30.1681 ZZ= -10.5185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2876 YY= -8.1810 ZZ= 11.4686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.5933 XYY= 0.0000 XXY= 0.0000 XXZ= 6.3326 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.7368 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.2269 YYYY= -179.8401 ZZZZ= -96.6988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.4708 XXZZ= -20.7520 YYZZ= -39.6854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.705700679397D+02 E-N=-8.953463573457D+02 KE= 2.402413391007D+02 Symmetry A1 KE= 1.410856911139D+02 Symmetry A2 KE= 3.037268688868D+00 Symmetry B1 KE= 5.366935049893D+00 Symmetry B2 KE= 9.075144424798D+01 Exact polarizability: 21.387 0.000 43.534 0.000 0.000 51.421 Approx polarizability: 19.397 0.000 34.304 0.000 0.000 42.791 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -51.9906 -47.3484 -38.7239 -0.0005 -0.0002 0.0006 Low frequencies --- 363.3529 562.5243 827.8426 Diagonal vibrational polarizability: 23.9320089 3.9720988 3.4365299 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 B1 A2 A1 Frequencies -- 362.4663 562.5122 827.8426 Red. masses -- 1.8663 2.8916 9.3296 Frc consts -- 0.1445 0.5391 3.7671 IR Inten -- 107.7614 0.0000 14.0174 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 2 7 0.15 0.00 0.00 0.16 0.00 0.00 0.00 0.55 0.08 3 6 -0.08 0.00 0.00 -0.24 0.00 0.00 0.00 0.08 -0.10 4 6 -0.08 0.00 0.00 0.24 0.00 0.00 0.00 -0.08 -0.10 5 7 0.15 0.00 0.00 -0.16 0.00 0.00 0.00 -0.55 0.08 6 1 -0.16 0.00 0.00 0.59 0.00 0.00 0.00 0.34 0.24 7 1 -0.16 0.00 0.00 -0.59 0.00 0.00 0.00 -0.34 0.24 8 1 -0.45 0.00 -0.49 0.00 -0.26 0.00 0.03 0.00 0.03 9 1 -0.45 0.00 0.49 0.00 0.26 0.00 -0.03 0.00 0.03 4 5 6 B1 B2 B2 Frequencies -- 843.2606 847.0788 942.2687 Red. masses -- 1.5356 7.4612 5.7956 Frc consts -- 0.6433 3.1543 3.0318 IR Inten -- 18.8182 2.6527 78.7227 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.00 0.00 0.00 0.52 0.00 0.00 0.07 0.00 2 7 -0.08 0.00 0.00 0.00 -0.18 -0.19 0.00 -0.29 0.08 3 6 0.09 0.00 0.00 0.00 -0.13 -0.18 0.00 0.24 0.22 4 6 0.09 0.00 0.00 0.00 -0.13 0.18 0.00 0.24 -0.22 5 7 -0.08 0.00 0.00 0.00 -0.18 0.19 0.00 -0.29 -0.08 6 1 -0.57 0.00 0.00 0.00 0.05 0.34 0.00 0.42 -0.11 7 1 -0.57 0.00 0.00 0.00 0.05 -0.34 0.00 0.42 0.11 8 1 -0.15 0.00 -0.36 0.00 0.35 0.00 0.00 0.34 0.00 9 1 -0.15 0.00 0.36 0.00 0.35 0.00 0.00 0.34 0.00 7 8 9 A1 A2 B1 Frequencies -- 961.0450 962.0298 1035.3230 Red. masses -- 6.6362 1.4357 1.5059 Frc consts -- 3.6113 0.7829 0.9510 IR Inten -- 5.9035 0.0000 22.2801 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.56 0.00 0.00 0.00 0.16 0.00 0.00 2 7 0.00 0.02 -0.17 -0.02 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.10 -0.16 0.14 0.00 0.00 -0.05 0.00 0.00 4 6 0.00 -0.10 -0.16 -0.14 0.00 0.00 -0.05 0.00 0.00 5 7 0.00 -0.02 -0.17 0.02 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 -0.11 -0.17 0.69 0.00 0.00 0.54 0.00 0.00 7 1 0.00 0.11 -0.17 -0.69 0.00 0.00 0.54 0.00 0.00 8 1 -0.08 0.00 0.48 0.00 -0.07 0.00 -0.13 0.00 -0.41 9 1 0.08 0.00 0.48 0.00 0.07 0.00 -0.13 0.00 0.41 10 11 12 A1 A2 B2 Frequencies -- 1043.9403 1255.9415 1269.0265 Red. masses -- 2.0334 1.0646 1.2881 Frc consts -- 1.3057 0.9894 1.2222 IR Inten -- 0.0783 0.0000 20.3239 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.04 0.00 2 7 0.00 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.08 3 6 0.00 0.20 0.07 0.01 0.00 0.00 0.00 0.05 0.04 4 6 0.00 -0.20 0.07 -0.01 0.00 0.00 0.00 0.05 -0.04 5 7 0.00 -0.02 -0.01 0.05 0.00 0.00 0.00 -0.01 0.08 6 1 0.00 -0.63 -0.24 -0.10 0.00 0.00 0.00 -0.50 -0.46 7 1 0.00 0.63 -0.24 0.10 0.00 0.00 0.00 -0.50 0.46 8 1 0.00 0.00 -0.05 0.00 -0.70 0.00 0.00 -0.17 0.00 9 1 0.00 0.00 -0.05 0.00 0.70 0.00 0.00 -0.17 0.00 13 14 15 B2 A1 A1 Frequencies -- 1328.4449 1348.1735 1531.5537 Red. masses -- 1.1817 1.7631 5.1721 Frc consts -- 1.2287 1.8881 7.1479 IR Inten -- 65.5515 29.2675 21.8111 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 2 7 0.00 0.00 0.02 0.00 -0.03 -0.09 0.00 0.12 -0.23 3 6 0.00 -0.01 0.05 0.00 0.13 0.07 0.00 -0.20 0.26 4 6 0.00 -0.01 -0.05 0.00 -0.13 0.07 0.00 0.20 0.26 5 7 0.00 0.00 -0.02 0.00 0.03 -0.09 0.00 -0.12 -0.23 6 1 0.00 0.18 0.09 0.00 0.42 0.53 0.00 -0.28 -0.08 7 1 0.00 0.18 -0.09 0.00 -0.42 0.53 0.00 0.28 -0.08 8 1 0.00 -0.67 0.00 -0.02 0.00 -0.05 -0.30 0.00 -0.38 9 1 0.00 -0.67 0.00 0.02 0.00 -0.05 0.30 0.00 -0.38 16 17 18 A1 B2 B2 Frequencies -- 1597.2755 1651.1757 3329.0209 Red. masses -- 1.1689 5.6299 1.0979 Frc consts -- 1.7570 9.0435 7.1685 IR Inten -- 117.1402 13.0299 7.6987 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 0.00 0.04 0.00 0.00 0.00 0.00 2 7 0.00 0.01 -0.05 0.00 -0.10 0.25 0.00 0.00 0.00 3 6 0.00 -0.03 0.04 0.00 0.16 -0.32 0.00 0.04 0.05 4 6 0.00 0.03 0.04 0.00 0.16 0.32 0.00 0.04 -0.05 5 7 0.00 -0.01 -0.05 0.00 -0.10 -0.25 0.00 0.00 0.00 6 1 0.00 -0.04 0.00 0.00 -0.46 -0.10 0.00 -0.43 0.56 7 1 0.00 0.04 0.00 0.00 -0.46 0.10 0.00 -0.43 -0.56 8 1 0.43 0.00 0.56 0.00 -0.28 0.00 0.00 0.00 0.00 9 1 -0.43 0.00 0.56 0.00 -0.28 0.00 0.00 0.00 0.00 19 20 21 A1 A1 B1 Frequencies -- 3335.6002 3354.1564 3422.0070 Red. masses -- 1.1012 1.0554 1.0984 Frc consts -- 7.2186 6.9957 7.5780 IR Inten -- 50.5703 280.3724 255.6380 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.06 0.08 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.04 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.04 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.43 -0.55 0.00 -0.05 0.06 0.00 0.00 0.00 7 1 0.00 -0.43 -0.55 0.00 0.05 0.06 0.00 0.00 0.00 8 1 0.07 0.00 -0.05 0.58 0.00 -0.39 -0.57 0.00 0.41 9 1 -0.07 0.00 -0.05 -0.58 0.00 -0.39 -0.57 0.00 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 70.04052 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.087307 210.066159 390.033880 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.45565 0.41232 0.22207 Rotational constants (GHZ): 9.49428 8.59130 4.62714 Zero-point vibrational energy 190266.9 (Joules/Mol) 45.47488 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 521.51 809.33 1191.08 1213.26 1218.76 (Kelvin) 1355.71 1382.73 1384.14 1489.60 1502.00 1807.02 1825.84 1911.33 1939.72 2203.56 2298.12 2375.67 4789.71 4799.18 4825.88 4923.50 Zero-point correction= 0.072469 (Hartree/Particle) Thermal correction to Energy= 0.076284 Thermal correction to Enthalpy= 0.077229 Thermal correction to Gibbs Free Energy= 0.046663 Sum of electronic and zero-point Energies= -241.828142 Sum of electronic and thermal Energies= -241.824327 Sum of electronic and thermal Enthalpies= -241.823383 Sum of electronic and thermal Free Energies= -241.853948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.869 13.107 64.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 22.881 Vibrational 46.092 7.145 2.794 Vibration 1 0.736 1.550 1.112 Vibration 2 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.344067D-21 -21.463357 -49.421207 Total V=0 0.741179D+12 11.869923 27.331508 Vib (Bot) 0.668561D-33 -33.174859 -76.387935 Vib (Bot) 1 0.504844D+00 -0.296843 -0.683505 Vib (Bot) 2 0.275624D+00 -0.559683 -1.288717 Vib (V=0) 0.144020D+01 0.158422 0.364779 Vib (V=0) 1 0.121054D+01 0.082979 0.191067 Vib (V=0) 2 0.107094D+01 0.029764 0.068534 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230398D+08 7.362479 16.952735 Rotational 0.223369D+05 4.349022 10.013994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000105057 0.000000000 -0.000089506 2 7 0.000128160 0.000000000 0.000085621 3 6 -0.000194957 0.000000000 0.000035010 4 6 0.000003598 0.000000000 -0.000198043 5 7 0.000104892 0.000000000 0.000112932 6 1 0.000011437 0.000000000 0.000028282 7 1 0.000029740 0.000000000 0.000006799 8 1 0.000011094 -0.000012035 0.000009452 9 1 0.000011094 0.000012035 0.000009452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198043 RMS 0.000073938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111101 RMS 0.000035324 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. ITU= 0 Eigenvalues --- 0.01178 0.01833 0.03635 0.04704 0.07813 Eigenvalues --- 0.09074 0.09176 0.10785 0.11225 0.11527 Eigenvalues --- 0.18033 0.22614 0.27824 0.32588 0.38819 Eigenvalues --- 0.39029 0.39731 0.40817 0.41118 0.58503 Eigenvalues --- 0.66148 Angle between quadratic step and forces= 35.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012770 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74459 0.00006 0.00000 0.00031 0.00031 2.74490 R2 2.74459 0.00006 0.00000 0.00031 0.00031 2.74490 R3 1.95958 0.00000 0.00000 -0.00002 -0.00002 1.95956 R4 1.95958 0.00000 0.00000 -0.00002 -0.00002 1.95956 R5 2.45118 -0.00011 0.00000 -0.00027 -0.00027 2.45091 R6 2.76755 0.00009 0.00000 0.00036 0.00036 2.76791 R7 2.04545 0.00001 0.00000 0.00004 0.00004 2.04548 R8 2.45118 -0.00011 0.00000 -0.00027 -0.00027 2.45091 R9 2.04545 0.00001 0.00000 0.00004 0.00004 2.04548 A1 1.95549 -0.00004 0.00000 -0.00018 -0.00018 1.95532 A2 1.90592 0.00001 0.00000 -0.00003 -0.00003 1.90588 A3 1.90592 0.00001 0.00000 -0.00003 -0.00003 1.90588 A4 1.90592 0.00001 0.00000 -0.00003 -0.00003 1.90588 A5 1.90592 0.00001 0.00000 -0.00003 -0.00003 1.90588 A6 1.88329 0.00002 0.00000 0.00034 0.00034 1.88363 A7 1.79132 0.00001 0.00000 0.00008 0.00008 1.79140 A8 1.94332 0.00001 0.00000 0.00001 0.00001 1.94334 A9 2.11153 0.00003 0.00000 0.00029 0.00029 2.11183 A10 2.22833 -0.00003 0.00000 -0.00031 -0.00031 2.22802 A11 1.94332 0.00001 0.00000 0.00001 0.00001 1.94334 A12 2.22833 -0.00003 0.00000 -0.00031 -0.00031 2.22802 A13 2.11153 0.00003 0.00000 0.00029 0.00029 2.11183 A14 1.79132 0.00001 0.00000 0.00008 0.00008 1.79140 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11381 -0.00001 0.00000 -0.00018 -0.00018 2.11362 D3 -2.11381 0.00001 0.00000 0.00018 0.00018 -2.11362 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11381 0.00001 0.00000 0.00018 0.00018 -2.11362 D6 2.11381 -0.00001 0.00000 -0.00018 -0.00018 2.11362 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-9.342724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4524 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.037 -DE/DX = 0.0 ! ! R4 R(1,9) 1.037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2971 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4645 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2971 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0416 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.2011 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2011 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.2011 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.2011 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.9047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.6351 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.3441 -DE/DX = 0.0 ! ! A9 A(2,3,7) 120.982 -DE/DX = 0.0 ! ! A10 A(4,3,7) 127.6739 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.3441 -DE/DX = 0.0 ! ! A12 A(3,4,6) 127.6739 -DE/DX = 0.0 ! ! A13 A(5,4,6) 120.982 -DE/DX = 0.0 ! ! A14 A(1,5,4) 102.6351 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 121.1123 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -121.1123 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) -121.1123 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 121.1123 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 07:55:41 2019.