Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350779/Gau-14240.inp" -scrdir="/scratch/webmo-13362/350779/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14241. 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 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 5 A4 1 D3 0 H 2 B6 1 A5 5 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.39398 B2 1.35339 B3 1.33315 B4 1.35339 B5 1.01597 B6 1.08094 B7 1.08094 A1 109.0249 A2 102.35409 A3 109.0249 A4 121.37899 A5 130.32459 A6 130.32459 D1 0. D2 0. D3 -180. D4 -180. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 estimate D2E/DX2 ! ! R2 R(1,5) 1.3534 estimate D2E/DX2 ! ! R3 R(1,8) 1.0809 estimate D2E/DX2 ! ! R4 R(2,3) 1.3534 estimate D2E/DX2 ! ! R5 R(2,7) 1.0809 estimate D2E/DX2 ! ! R6 R(3,4) 1.3332 estimate D2E/DX2 ! ! R7 R(4,5) 1.3332 estimate D2E/DX2 ! ! R8 R(4,6) 1.016 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.0249 estimate D2E/DX2 ! ! A2 A(2,1,8) 130.3246 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.6505 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.0249 estimate D2E/DX2 ! ! A5 A(1,2,7) 130.3246 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.6505 estimate D2E/DX2 ! ! A7 A(2,3,4) 102.3541 estimate D2E/DX2 ! ! A8 A(3,4,5) 117.242 estimate D2E/DX2 ! ! A9 A(3,4,6) 121.379 estimate D2E/DX2 ! ! A10 A(5,4,6) 121.379 estimate D2E/DX2 ! ! A11 A(1,5,4) 102.3541 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,4) 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(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D12 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= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393981 3 7 0 1.279462 0.000000 1.835158 4 7 0 1.973629 0.000000 0.696991 5 7 0 1.279462 0.000000 -0.441176 6 1 0 2.989598 0.000000 0.696991 7 1 0 -0.824096 0.000000 2.093474 8 1 0 -0.824096 0.000000 -0.699493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393981 0.000000 3 N 2.237147 1.353388 0.000000 4 N 2.093086 2.093086 1.333151 0.000000 5 N 1.353388 2.237147 2.276334 1.333151 0.000000 6 H 3.069771 3.069771 2.054261 1.015969 2.054261 7 H 2.249838 1.080937 2.119360 3.126889 3.293844 8 H 1.080937 2.249838 3.293844 3.126889 2.119360 6 7 8 6 H 0.000000 7 H 4.061334 0.000000 8 H 4.061334 2.792967 0.000000 Stoichiometry C2H3N3 Framework group C2V[C2(NH),SGV(C2H2N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.696991 -0.918591 2 6 0 0.000000 -0.696991 -0.918591 3 7 0 0.000000 -1.138167 0.360871 4 7 0 0.000000 0.000000 1.055038 5 7 0 0.000000 1.138167 0.360871 6 1 0 0.000000 0.000000 2.071007 7 1 0 0.000000 -1.396483 -1.742688 8 1 0 0.000000 1.396483 -1.742688 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1276636 9.7432249 4.9658627 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 11 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 11 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.4898984837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 8. 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 C 1 1.9255 1.100 0.000000 0.696991 -0.918591 2 C 2 1.9255 1.100 0.000000 -0.696991 -0.918591 3 N 3 1.8300 1.100 0.000000 -1.138167 0.360871 4 N 4 1.8300 1.100 0.000000 0.000000 1.055038 5 N 5 1.8300 1.100 0.000000 1.138167 0.360871 6 H 6 1.4430 1.100 0.000000 0.000000 2.071007 7 H 7 1.4430 1.100 0.000000 -1.396483 -1.742688 8 H 8 1.4430 1.100 0.000000 1.396483 -1.742688 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 1.74D-03 NBF= 34 9 11 27 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 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) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (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=9307690. 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= 2193075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 593 334. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-08 for 804 781. Iteration 2 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1. Iteration 2 A*A^-1 deviation from orthogonality is 6.91D-15 for 663 104. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 310. Iteration 2 A^-1*A deviation from orthogonality is 4.77D-16 for 596 3. Error on total polarization charges = 0.00436 SCF Done: E(RHF) = -240.778035707 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0036 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 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 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 = 0.3669109714D-01 E2= -0.1043954001D+00 alpha-beta T2 = 0.1876806042D+00 E2= -0.5468601179D+00 beta-beta T2 = 0.3669109714D-01 E2= -0.1043954001D+00 ANorm= 0.1122970524D+01 E2 = -0.7556509182D+00 EUMP2 = -0.24153368662515D+03 IDoAtm=11111111 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=8643117. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.25D-03 Max=6.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=2.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.43D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-05 Max=1.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.59D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.16D-07 Max=4.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.81D-08 Max=5.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-09 Max=8.77D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-09 Max=1.07D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.73D-11 Max=1.28D-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) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.69268 -15.62920 -15.62914 -11.27158 -11.27040 Alpha occ. eigenvalues -- -1.44476 -1.19189 -1.10292 -0.86079 -0.83567 Alpha occ. eigenvalues -- -0.74636 -0.64604 -0.62231 -0.61346 -0.51076 Alpha occ. eigenvalues -- -0.48204 -0.39958 -0.37874 Alpha virt. eigenvalues -- 0.13800 0.21960 0.23739 0.29656 0.30600 Alpha virt. eigenvalues -- 0.38135 0.40485 0.44447 0.56426 0.64130 Alpha virt. eigenvalues -- 0.72782 0.76621 0.83598 0.84811 0.85036 Alpha virt. eigenvalues -- 0.89508 0.91165 0.91425 0.92217 0.97437 Alpha virt. eigenvalues -- 1.04547 1.05097 1.06411 1.08054 1.08297 Alpha virt. eigenvalues -- 1.17267 1.19494 1.23099 1.24582 1.42854 Alpha virt. eigenvalues -- 1.57091 1.57099 1.61438 1.63249 1.68647 Alpha virt. eigenvalues -- 1.73253 1.81801 1.85093 2.00296 2.14862 Alpha virt. eigenvalues -- 2.20821 2.34207 2.42251 2.45558 2.51879 Alpha virt. eigenvalues -- 2.54067 2.58098 2.65125 2.70620 2.72003 Alpha virt. eigenvalues -- 2.89509 2.92881 2.95034 3.03579 3.07016 Alpha virt. eigenvalues -- 3.26232 3.28107 3.39760 3.98467 4.23235 Alpha virt. eigenvalues -- 4.41572 4.50545 4.76153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864945 0.553265 -0.057523 -0.151003 0.475175 0.004064 2 C 0.553265 4.864945 0.475175 -0.151003 -0.057523 0.004064 3 N -0.057523 0.475175 6.755513 0.291665 -0.108037 -0.026894 4 N -0.151003 -0.151003 0.291665 6.629834 0.291665 0.329361 5 N 0.475175 -0.057523 -0.108037 0.291665 6.755513 -0.026894 6 H 0.004064 0.004064 -0.026894 0.329361 -0.026894 0.259267 7 H -0.023258 0.386499 -0.029114 0.003828 0.002492 -0.000050 8 H 0.386499 -0.023258 0.002492 0.003828 -0.029114 -0.000050 7 8 1 C -0.023258 0.386499 2 C 0.386499 -0.023258 3 N -0.029114 0.002492 4 N 0.003828 0.003828 5 N 0.002492 -0.029114 6 H -0.000050 -0.000050 7 H 0.407812 0.000824 8 H 0.000824 0.407812 Mulliken charges: 1 1 C -0.052166 2 C -0.052166 3 N -0.303278 4 N -0.248175 5 N -0.303278 6 H 0.457132 7 H 0.250965 8 H 0.250965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198800 2 C 0.198800 3 N -0.303278 4 N 0.208956 5 N -0.303278 Electronic spatial extent (au): = 268.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4137 Tot= 0.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5864 YY= -33.5059 ZZ= -19.0384 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8762 YY= -5.7956 ZZ= 8.6719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.8967 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9100 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.5784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.2009 YYYY= -178.1651 ZZZZ= -108.7099 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9059 XXZZ= -33.1689 YYZZ= -46.1007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.644898984837D+02 E-N=-8.919491720859D+02 KE= 2.399033698823D+02 Symmetry A1 KE= 1.408995034664D+02 Symmetry A2 KE= 3.010076884965D+00 Symmetry B1 KE= 5.319906894475D+00 Symmetry B2 KE= 9.067388263647D+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 6 -0.000526725 0.000000000 -0.000632556 2 6 -0.000526725 0.000000000 0.000632556 3 7 0.000265907 0.000000000 0.000112559 4 7 -0.000023416 0.000000000 0.000000000 5 7 0.000265907 0.000000000 -0.000112559 6 1 -0.000025552 0.000000000 0.000000000 7 1 0.000285302 0.000000000 -0.000289053 8 1 0.000285302 0.000000000 0.000289053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632556 RMS 0.000277863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404563 RMS 0.000141576 Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02179 0.02196 0.02197 0.02229 0.02247 Eigenvalues --- 0.16000 0.16000 0.16000 0.22591 0.23222 Eigenvalues --- 0.35881 0.35881 0.42779 0.44987 0.49793 Eigenvalues --- 0.52938 0.55749 0.58102 RFO step: Lambda=-1.56886764D-06 EMin= 2.17908791D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023402 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00037 0.00000 0.00086 0.00086 2.63510 R2 2.55753 0.00024 0.00000 0.00045 0.00045 2.55799 R3 2.04268 -0.00040 0.00000 -0.00113 -0.00113 2.04155 R4 2.55753 0.00024 0.00000 0.00045 0.00045 2.55799 R5 2.04268 -0.00040 0.00000 -0.00113 -0.00113 2.04155 R6 2.51929 0.00006 0.00000 0.00006 0.00006 2.51935 R7 2.51929 0.00006 0.00000 0.00006 0.00006 2.51935 R8 1.91990 -0.00003 0.00000 -0.00006 -0.00006 1.91985 A1 1.90284 -0.00006 0.00000 -0.00012 -0.00012 1.90272 A2 2.27459 -0.00001 0.00000 -0.00017 -0.00017 2.27443 A3 2.10575 0.00007 0.00000 0.00029 0.00029 2.10604 A4 1.90284 -0.00006 0.00000 -0.00012 -0.00012 1.90272 A5 2.27459 -0.00001 0.00000 -0.00017 -0.00017 2.27443 A6 2.10575 0.00007 0.00000 0.00029 0.00029 2.10604 A7 1.78642 0.00000 0.00000 -0.00005 -0.00005 1.78637 A8 2.04626 0.00011 0.00000 0.00035 0.00035 2.04661 A9 2.11846 -0.00006 0.00000 -0.00017 -0.00017 2.11829 A10 2.11846 -0.00006 0.00000 -0.00017 -0.00017 2.11829 A11 1.78642 0.00000 0.00000 -0.00005 -0.00005 1.78637 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.844321D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0004 ! ! R2 R(1,5) 1.3534 -DE/DX = 0.0002 ! ! R3 R(1,8) 1.0809 -DE/DX = -0.0004 ! ! R4 R(2,3) 1.3534 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0809 -DE/DX = -0.0004 ! ! R6 R(3,4) 1.3332 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3332 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0249 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 130.3246 -DE/DX = 0.0 ! ! A3 A(5,1,8) 120.6505 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 109.0249 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 130.3246 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.6505 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 102.3541 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.242 -DE/DX = 0.0001 ! ! A9 A(3,4,6) 121.379 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 121.379 -DE/DX = -0.0001 ! ! A11 A(1,5,4) 102.3541 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,4) 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(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393981 3 7 0 1.279462 0.000000 1.835158 4 7 0 1.973629 0.000000 0.696991 5 7 0 1.279462 0.000000 -0.441176 6 1 0 2.989598 0.000000 0.696991 7 1 0 -0.824096 0.000000 2.093474 8 1 0 -0.824096 0.000000 -0.699493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393981 0.000000 3 N 2.237147 1.353388 0.000000 4 N 2.093086 2.093086 1.333151 0.000000 5 N 1.353388 2.237147 2.276334 1.333151 0.000000 6 H 3.069771 3.069771 2.054261 1.015969 2.054261 7 H 2.249838 1.080937 2.119360 3.126889 3.293844 8 H 1.080937 2.249838 3.293844 3.126889 2.119360 6 7 8 6 H 0.000000 7 H 4.061334 0.000000 8 H 4.061334 2.792967 0.000000 Stoichiometry C2H3N3 Framework group C2V[C2(NH),SGV(C2H2N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.696991 -0.918591 2 6 0 0.000000 -0.696991 -0.918591 3 7 0 0.000000 -1.138167 0.360871 4 7 0 0.000000 0.000000 1.055038 5 7 0 0.000000 1.138167 0.360871 6 1 0 0.000000 0.000000 2.071007 7 1 0 0.000000 -1.396483 -1.742688 8 1 0 0.000000 1.396483 -1.742688 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1276636 9.7432249 4.9658627 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 N,1,B4,2,A3,3,D2,0 H,4,B5,5,A4,1,D3,0 H,2,B6,1,A5,5,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.39398142 B2=1.35338831 B3=1.33315108 B4=1.35338831 B5=1.01596906 B6=1.08093713 B7=1.08093713 A1=109.02489682 A2=102.35408838 A3=109.02489682 A4=121.3789852 A5=130.32458451 A6=130.32458451 D1=0. D2=0. D3=180. D4=180. D5=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H3N3\ZDANOVSKAIA\21-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\2H-123-triazole\\0,1\C,-0.0000000019,0.,0.0000000025\C,0.0000000 02,0.,1.3939814184\N,1.279462206,0.,1.8351575573\N,1.9736293501,0.,0.6 969907049\N,1.2794621996,0.,-0.4411761436\H,2.9895984131,0.,0.69699070 2\H,-0.8240964492,0.,2.0934741774\H,-0.824096457,0.,-0.6994927519\\Ver sion=EM64L-G09RevD.01\State=1-A1\HF=-240.7780357\MP2=-241.5336866\RMSD =6.744e-09\RMSF=2.779e-04\Dipole=-0.0397299,0.,0.\PG=C02V [C2(N1H1),SG V(C2H2N2)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:57:39 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-13362/350779/Gau-14241.chk" --------------- 2H-123-triazole --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.0000000039,0.,1.3939814159 N,0,1.2794622079,0.,1.8351575548 N,0,1.973629352,0.,0.6969907024 N,0,1.2794622015,0.,-0.4411761461 H,0,2.989598415,0.,0.6969906995 H,0,-0.8240964473,0.,2.0934741749 H,0,-0.8240964551,0.,-0.6994927544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3534 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0809 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3534 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0809 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3332 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3332 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.016 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0249 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 130.3246 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 120.6505 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.0249 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 130.3246 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.6505 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 102.3541 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 117.242 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 121.379 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 121.379 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 102.3541 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,4) 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(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D12 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393981 3 7 0 1.279462 0.000000 1.835158 4 7 0 1.973629 0.000000 0.696991 5 7 0 1.279462 0.000000 -0.441176 6 1 0 2.989598 0.000000 0.696991 7 1 0 -0.824096 0.000000 2.093474 8 1 0 -0.824096 0.000000 -0.699493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393981 0.000000 3 N 2.237147 1.353388 0.000000 4 N 2.093086 2.093086 1.333151 0.000000 5 N 1.353388 2.237147 2.276334 1.333151 0.000000 6 H 3.069771 3.069771 2.054261 1.015969 2.054261 7 H 2.249838 1.080937 2.119360 3.126889 3.293844 8 H 1.080937 2.249838 3.293844 3.126889 2.119360 6 7 8 6 H 0.000000 7 H 4.061334 0.000000 8 H 4.061334 2.792967 0.000000 Stoichiometry C2H3N3 Framework group C2V[C2(NH),SGV(C2H2N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.696991 -0.918591 2 6 0 0.000000 -0.696991 -0.918591 3 7 0 0.000000 -1.138167 0.360871 4 7 0 0.000000 0.000000 1.055038 5 7 0 0.000000 1.138167 0.360871 6 1 0 0.000000 0.000000 2.071007 7 1 0 0.000000 -1.396483 -1.742688 8 1 0 0.000000 1.396483 -1.742688 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1276636 9.7432249 4.9658627 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 11 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 11 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.4898984837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 8. 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 C 1 1.9255 1.100 0.000000 0.696991 -0.918591 2 C 2 1.9255 1.100 0.000000 -0.696991 -0.918591 3 N 3 1.8300 1.100 0.000000 -1.138167 0.360871 4 N 4 1.8300 1.100 0.000000 0.000000 1.055038 5 N 5 1.8300 1.100 0.000000 1.138167 0.360871 6 H 6 1.4430 1.100 0.000000 0.000000 2.071007 7 H 7 1.4430 1.100 0.000000 -1.396483 -1.742688 8 H 8 1.4430 1.100 0.000000 1.396483 -1.742688 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 1.74D-03 NBF= 34 9 11 27 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/350779/Gau-14241.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) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9307690. 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= 2193075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 593 334. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-08 for 685 662. Iteration 2 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1. Iteration 2 A*A^-1 deviation from orthogonality is 5.29D-15 for 663 104. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 302. Iteration 2 A^-1*A deviation from orthogonality is 4.49D-16 for 686 126. Error on total polarization charges = 0.00436 SCF Done: E(RHF) = -240.778035707 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0036 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 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 1584765 words. Estimated scratch disk usage= 7550560 words. Actual scratch disk usage= 7550560 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 = 0.3669109700D-01 E2= -0.1043954000D+00 alpha-beta T2 = 0.1876806032D+00 E2= -0.5468601166D+00 beta-beta T2 = 0.3669109700D-01 E2= -0.1043954000D+00 ANorm= 0.1122970524D+01 E2 = -0.7556509165D+00 EUMP2 = -0.24153368662344D+03 G2DrvN: will do 9 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=11111111 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=8643117. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.20D-15 3.70D-09 XBig12= 1.47D+01 2.46D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.20D-15 3.70D-09 XBig12= 1.40D+00 4.39D-01. 24 vectors produced by pass 2 Test12= 4.20D-15 3.70D-09 XBig12= 2.30D-02 5.52D-02. 24 vectors produced by pass 3 Test12= 4.20D-15 3.70D-09 XBig12= 1.06D-04 2.64D-03. 24 vectors produced by pass 4 Test12= 4.20D-15 3.70D-09 XBig12= 8.45D-07 2.04D-04. 24 vectors produced by pass 5 Test12= 4.20D-15 3.70D-09 XBig12= 4.65D-09 2.27D-05. 23 vectors produced by pass 6 Test12= 4.20D-15 3.70D-09 XBig12= 2.59D-11 1.45D-06. 8 vectors produced by pass 7 Test12= 4.20D-15 3.70D-09 XBig12= 1.29D-13 7.28D-08. 2 vectors produced by pass 8 Test12= 4.20D-15 3.70D-09 XBig12= 5.48D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 177 with 27 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 = 2571912 In DefCFB: NBatch= 1 ICI= 18 ICA= 63 LFMax= 21 Large arrays: LIAPS= 29760696 LIARS= 9644670 words. Semi-Direct transformation. ModeAB= 4 MOrb= 18 LenV= 33280010 LASXX= 3984750 LTotXX= 3984750 LenRXX= 8124741 LTotAB= 4139991 MaxLAS= 2749788 LenRXY= 0 NonZer= 12109491 LenScr= 18918400 LnRSAI= 2749788 LnScr1= 4809728 LExtra= 0 Total= 34602657 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 = 0.3669109700D-01 E2= -0.1043954000D+00 alpha-beta T2 = 0.1876806032D+00 E2= -0.5468601166D+00 beta-beta T2 = 0.3669109700D-01 E2= -0.1043954000D+00 ANorm= 0.1588120145D+01 E2 = -0.7556509165D+00 EUMP2 = -0.24153368662344D+03 IDoAtm=11111111 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=6.25D-03 Max=6.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=2.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.43D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-05 Max=1.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.59D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.16D-07 Max=4.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.81D-08 Max=5.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-09 Max=8.77D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-09 Max=1.07D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.73D-11 Max=1.28D-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 9 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= 11852362. 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) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.69268 -15.62920 -15.62914 -11.27158 -11.27040 Alpha occ. eigenvalues -- -1.44476 -1.19189 -1.10292 -0.86079 -0.83567 Alpha occ. eigenvalues -- -0.74636 -0.64604 -0.62231 -0.61346 -0.51076 Alpha occ. eigenvalues -- -0.48204 -0.39958 -0.37874 Alpha virt. eigenvalues -- 0.13800 0.21960 0.23739 0.29656 0.30600 Alpha virt. eigenvalues -- 0.38135 0.40485 0.44447 0.56426 0.64130 Alpha virt. eigenvalues -- 0.72782 0.76621 0.83598 0.84811 0.85036 Alpha virt. eigenvalues -- 0.89508 0.91165 0.91425 0.92217 0.97437 Alpha virt. eigenvalues -- 1.04547 1.05097 1.06411 1.08054 1.08297 Alpha virt. eigenvalues -- 1.17267 1.19494 1.23099 1.24582 1.42854 Alpha virt. eigenvalues -- 1.57091 1.57099 1.61438 1.63249 1.68647 Alpha virt. eigenvalues -- 1.73253 1.81801 1.85093 2.00296 2.14862 Alpha virt. eigenvalues -- 2.20821 2.34207 2.42251 2.45558 2.51879 Alpha virt. eigenvalues -- 2.54067 2.58098 2.65125 2.70620 2.72003 Alpha virt. eigenvalues -- 2.89509 2.92881 2.95034 3.03579 3.07016 Alpha virt. eigenvalues -- 3.26232 3.28107 3.39760 3.98467 4.23235 Alpha virt. eigenvalues -- 4.41572 4.50545 4.76153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864945 0.553265 -0.057523 -0.151003 0.475175 0.004064 2 C 0.553265 4.864945 0.475175 -0.151003 -0.057523 0.004064 3 N -0.057523 0.475175 6.755513 0.291665 -0.108037 -0.026894 4 N -0.151003 -0.151003 0.291665 6.629834 0.291665 0.329361 5 N 0.475175 -0.057523 -0.108037 0.291665 6.755513 -0.026894 6 H 0.004064 0.004064 -0.026894 0.329361 -0.026894 0.259267 7 H -0.023258 0.386499 -0.029114 0.003828 0.002492 -0.000050 8 H 0.386499 -0.023258 0.002492 0.003828 -0.029114 -0.000050 7 8 1 C -0.023258 0.386499 2 C 0.386499 -0.023258 3 N -0.029114 0.002492 4 N 0.003828 0.003828 5 N 0.002492 -0.029114 6 H -0.000050 -0.000050 7 H 0.407812 0.000824 8 H 0.000824 0.407812 Mulliken charges: 1 1 C -0.052166 2 C -0.052166 3 N -0.303278 4 N -0.248175 5 N -0.303278 6 H 0.457132 7 H 0.250965 8 H 0.250965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198800 2 C 0.198800 3 N -0.303278 4 N 0.208956 5 N -0.303278 APT charges: 1 1 C 0.042222 2 C 0.042222 3 N -0.237137 4 N -0.174466 5 N -0.237137 6 H 0.348439 7 H 0.107929 8 H 0.107929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.150151 2 C 0.150151 3 N -0.237137 4 N 0.173972 5 N -0.237137 Electronic spatial extent (au): = 268.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4137 Tot= 0.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5864 YY= -33.5059 ZZ= -19.0384 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8762 YY= -5.7956 ZZ= 8.6719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.8967 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9100 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.5784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.2009 YYYY= -178.1651 ZZZZ= -108.7099 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9059 XXZZ= -33.1689 YYZZ= -46.1007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.644898984837D+02 E-N=-8.919491722691D+02 KE= 2.399033699836D+02 Symmetry A1 KE= 1.408995035243D+02 Symmetry A2 KE= 3.010076859925D+00 Symmetry B1 KE= 5.319906903931D+00 Symmetry B2 KE= 9.067388269544D+01 Exact polarizability: 18.254 0.000 49.844 0.000 0.000 53.575 Approx polarizability: 17.781 0.000 41.921 0.000 0.000 43.866 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 --- -14.0865 -8.1964 -2.1872 -0.0002 0.0003 0.0008 Low frequencies --- 575.6914 665.0563 727.3669 Diagonal vibrational polarizability: 11.0884118 2.4719810 1.1875604 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 B1 Frequencies -- 575.6899 665.0563 727.3660 Red. masses -- 1.9688 4.9975 2.2452 Frc consts -- 0.3844 1.3023 0.6998 IR Inten -- 49.5823 0.0000 70.4251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.34 0.00 0.00 0.10 0.00 0.00 2 6 0.01 0.00 0.00 -0.34 0.00 0.00 0.10 0.00 0.00 3 7 -0.10 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 4 7 0.23 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 5 7 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 6 1 -0.95 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 7 1 0.09 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 8 1 0.09 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 4 5 6 B1 A2 B2 Frequencies -- 831.7379 849.4577 959.0644 Red. masses -- 1.1480 1.2453 6.7237 Frc consts -- 0.4679 0.5294 3.6438 IR Inten -- 89.4602 0.0000 40.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.10 0.00 0.00 0.00 0.29 -0.26 2 6 0.08 0.00 0.00 -0.10 0.00 0.00 0.00 0.29 0.26 3 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.23 0.18 4 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.23 -0.18 6 1 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.00 7 1 -0.69 0.00 0.00 0.70 0.00 0.00 0.00 0.37 0.21 8 1 -0.69 0.00 0.00 -0.70 0.00 0.00 0.00 0.37 -0.21 7 8 9 A1 A1 B2 Frequencies -- 981.5316 1128.5975 1150.4082 Red. masses -- 4.5412 1.5531 1.6853 Frc consts -- 2.5777 1.1656 1.3141 IR Inten -- 17.6961 2.1515 49.5028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.00 -0.11 -0.01 0.00 0.03 -0.10 2 6 0.00 0.01 -0.12 0.00 0.11 -0.01 0.00 0.03 0.10 3 7 0.00 0.33 -0.02 0.00 0.04 -0.03 0.00 0.08 -0.05 4 7 0.00 0.00 0.18 0.00 0.00 0.12 0.00 -0.13 0.00 5 7 0.00 -0.33 -0.02 0.00 -0.04 -0.03 0.00 0.08 0.05 6 1 0.00 0.00 0.19 0.00 0.00 0.13 0.00 -0.45 0.00 7 1 0.00 -0.50 0.31 0.00 0.57 -0.38 0.00 -0.39 0.47 8 1 0.00 0.50 0.31 0.00 -0.57 -0.38 0.00 -0.39 -0.47 10 11 12 A1 A1 B2 Frequencies -- 1187.1876 1301.0548 1321.2188 Red. masses -- 6.9309 7.0515 1.5828 Frc consts -- 5.7554 7.0327 1.6279 IR Inten -- 3.8865 0.6027 12.6659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.25 0.00 0.01 -0.29 0.00 -0.03 -0.03 2 6 0.00 0.11 0.25 0.00 -0.01 -0.29 0.00 -0.03 0.03 3 7 0.00 0.24 0.03 0.00 0.04 0.38 0.00 0.08 0.10 4 7 0.00 0.00 -0.46 0.00 0.00 -0.18 0.00 -0.10 0.00 5 7 0.00 -0.24 0.03 0.00 -0.04 0.38 0.00 0.08 -0.10 6 1 0.00 0.00 -0.51 0.00 0.00 -0.19 0.00 -0.71 0.00 7 1 0.00 0.35 0.10 0.00 0.14 -0.47 0.00 0.37 -0.30 8 1 0.00 -0.35 0.10 0.00 -0.14 -0.47 0.00 0.37 0.30 13 14 15 B2 A1 B2 Frequencies -- 1448.9006 1495.1273 1536.1168 Red. masses -- 4.2031 3.7544 1.9633 Frc consts -- 5.1988 4.9447 2.7295 IR Inten -- 1.0739 13.1820 6.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.23 0.00 0.33 0.06 0.00 0.07 0.11 2 6 0.00 -0.07 0.23 0.00 -0.33 0.06 0.00 0.07 -0.11 3 7 0.00 -0.08 -0.18 0.00 0.09 -0.03 0.00 -0.08 0.07 4 7 0.00 0.28 0.00 0.00 0.00 0.03 0.00 0.15 0.00 5 7 0.00 -0.08 0.18 0.00 -0.09 -0.03 0.00 -0.08 -0.07 6 1 0.00 -0.68 0.00 0.00 0.00 0.02 0.00 -0.85 0.00 7 1 0.00 0.35 -0.12 0.00 0.30 -0.53 0.00 -0.27 0.16 8 1 0.00 0.35 0.12 0.00 -0.30 -0.53 0.00 -0.27 -0.16 16 17 18 B2 A1 A1 Frequencies -- 3320.2644 3335.4163 3645.5304 Red. masses -- 1.0932 1.1065 1.0853 Frc consts -- 7.1009 7.2525 8.4979 IR Inten -- 0.0016 0.0094 200.1471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 0.00 0.00 2 6 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 1.00 7 1 0.00 -0.45 -0.54 0.00 0.46 0.53 0.00 0.00 0.00 8 1 0.00 -0.45 0.54 0.00 -0.46 0.53 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 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 Molecular mass: 69.03270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 178.199166 185.230376 363.429542 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) 0.48605 0.46760 0.23832 Rotational constants (GHZ): 10.12766 9.74322 4.96586 Zero-point vibrational energy 158264.3 (Joules/Mol) 37.82608 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 828.29 956.87 1046.52 1196.68 1222.18 (Kelvin) 1379.88 1412.20 1623.80 1655.18 1708.10 1871.93 1900.94 2084.64 2151.15 2210.13 4777.11 4798.91 5245.10 Zero-point correction= 0.060280 (Hartree/Particle) Thermal correction to Energy= 0.063831 Thermal correction to Enthalpy= 0.064775 Thermal correction to Gibbs Free Energy= 0.034767 Sum of electronic and zero-point Energies= -241.473407 Sum of electronic and thermal Energies= -241.469856 Sum of electronic and thermal Enthalpies= -241.468912 Sum of electronic and thermal Free Energies= -241.498920 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.054 11.942 63.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 22.621 Vibrational 38.277 5.980 1.922 Vibration 1 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.101963D-15 -15.991560 -36.821927 Total V=0 0.543394D+12 11.735115 27.021101 Vib (Bot) 0.230711D-27 -27.636932 -63.636389 Vib (Bot) 1 0.265837D+00 -0.575385 -1.324874 Vib (V=0) 0.122954D+01 0.089742 0.206639 Vib (V=0) 1 0.106628D+01 0.027870 0.064173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225443D+08 7.353037 16.930994 Rotational 0.196036D+05 4.292335 9.883468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526726 0.000000000 -0.000632550 2 6 -0.000526726 0.000000000 0.000632550 3 7 0.000265901 0.000000000 0.000112563 4 7 -0.000023415 0.000000000 0.000000000 5 7 0.000265901 0.000000000 -0.000112563 6 1 -0.000025547 0.000000000 0.000000000 7 1 0.000285306 0.000000000 -0.000289055 8 1 0.000285306 0.000000000 0.000289055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632550 RMS 0.000277862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404567 RMS 0.000141575 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 --- 0.01416 0.01591 0.03045 0.06621 0.06926 Eigenvalues --- 0.10750 0.11010 0.12623 0.26327 0.28510 Eigenvalues --- 0.37008 0.38342 0.38992 0.39418 0.47152 Eigenvalues --- 0.48522 0.52694 0.58404 Angle between quadratic step and forces= 16.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023994 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00037 0.00000 0.00083 0.00083 2.63507 R2 2.55753 0.00024 0.00000 0.00049 0.00049 2.55802 R3 2.04268 -0.00040 0.00000 -0.00105 -0.00105 2.04162 R4 2.55753 0.00024 0.00000 0.00049 0.00049 2.55802 R5 2.04268 -0.00040 0.00000 -0.00105 -0.00105 2.04162 R6 2.51929 0.00006 0.00000 0.00000 0.00000 2.51929 R7 2.51929 0.00006 0.00000 0.00000 0.00000 2.51929 R8 1.91990 -0.00003 0.00000 -0.00005 -0.00005 1.91986 A1 1.90284 -0.00006 0.00000 -0.00014 -0.00014 1.90270 A2 2.27459 -0.00001 0.00000 -0.00026 -0.00026 2.27433 A3 2.10575 0.00007 0.00000 0.00040 0.00040 2.10615 A4 1.90284 -0.00006 0.00000 -0.00014 -0.00014 1.90270 A5 2.27459 -0.00001 0.00000 -0.00026 -0.00026 2.27433 A6 2.10575 0.00007 0.00000 0.00040 0.00040 2.10615 A7 1.78642 0.00000 0.00000 -0.00004 -0.00004 1.78637 A8 2.04626 0.00011 0.00000 0.00037 0.00037 2.04662 A9 2.11846 -0.00006 0.00000 -0.00018 -0.00018 2.11828 A10 2.11846 -0.00006 0.00000 -0.00018 -0.00018 2.11828 A11 1.78642 0.00000 0.00000 -0.00004 -0.00004 1.78637 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.635902D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0004 ! ! R2 R(1,5) 1.3534 -DE/DX = 0.0002 ! ! R3 R(1,8) 1.0809 -DE/DX = -0.0004 ! ! R4 R(2,3) 1.3534 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0809 -DE/DX = -0.0004 ! ! R6 R(3,4) 1.3332 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3332 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0249 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 130.3246 -DE/DX = 0.0 ! ! A3 A(5,1,8) 120.6505 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 109.0249 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 130.3246 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.6505 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 102.3541 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.242 -DE/DX = 0.0001 ! ! A9 A(3,4,6) 121.379 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 121.379 -DE/DX = -0.0001 ! ! A11 A(1,5,4) 102.3541 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,4) 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(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C2H3N3\ZDANOVSKAIA\21-Mar-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\2H-123-triazole\\0,1\C,0.,0.,0.\C,0.0000000039,0.,1.393981415 9\N,1.2794622079,0.,1.8351575548\N,1.973629352,0.,0.6969907024\N,1.279 4622015,0.,-0.4411761461\H,2.989598415,0.,0.6969906995\H,-0.8240964473 ,0.,2.0934741749\H,-0.8240964551,0.,-0.6994927544\\Version=EM64L-G09Re vD.01\State=1-A1\HF=-240.7780357\MP2=-241.5336866\RMSD=1.031e-09\RMSF= 2.779e-04\ZeroPoint=0.0602797\Thermal=0.0638305\Dipole=-0.03973,0.,0.\ DipoleDeriv=-0.0088673,0.,0.0301848,0.,-0.0687625,0.,0.2258267,0.,0.20 42955,-0.0088673,0.,-0.0301848,0.,-0.0687625,0.,-0.2258267,0.,0.204295 5,-0.0171658,0.,-0.1759691,0.,-0.2313454,0.,-0.2798214,0.,-0.4629005,- 0.5231511,0.,0.,0.,-0.134781,0.,0.,0.,0.1345337,-0.0171658,0.,0.175969 1,0.,-0.2313454,0.,0.2798214,0.,-0.4629005,0.4324499,0.,0.,0.,0.378355 7,0.,0.,0.,0.23451,0.0713837,0.,0.0448966,0.,0.1783206,0.,0.0667562,0. ,0.0740831,0.0713837,0.,-0.0448966,0.,0.1783206,0.,-0.0667562,0.,0.074 0831\Polar=53.5752847,0.,18.253702,0.,0.,49.8439901\PG=C02V [C2(N1H1), SGV(C2H2N2)]\NImag=0\\0.78582614,0.,0.12283140,0.15880248,0.,0.7460527 2,-0.10962016,0.,0.01048380,0.78582614,0.,-0.05893179,0.,0.,0.12283140 ,-0.01048381,0.,-0.34983330,-0.15880249,0.,0.74605272,-0.01161731,0.,- 0.08557939,-0.32402833,0.,-0.09999544,0.56083273,0.,0.01542371,0.,0.,- 0.06864133,0.,0.,0.10244751,-0.01317335,0.,-0.04205540,-0.04881837,0., -0.12762745,0.00280008,0.,0.52390198,-0.11710938,0.,-0.02150962,-0.117 10938,0.,0.02150962,-0.17317315,0.,0.05332486,1.05624456,0.,0.01422022 ,0.,0.,0.01422022,0.,0.,-0.06774920,0.,0.,0.09850259,-0.03890605,0.,-0 .01763462,0.03890605,0.,-0.01763462,0.14936961,0.,-0.27714378,0.,0.,0. 65775658,-0.32402833,0.,0.09999544,-0.01161730,0.,0.08557939,-0.029562 50,0.,-0.01407626,-0.17317316,0.,-0.14936961,0.56083273,0.,-0.06864133 ,0.,0.,0.01542371,0.,0.,0.03193299,0.,0.,-0.06774920,0.,0.,0.10244750, 0.04881837,0.,-0.12762745,0.01317335,0.,-0.04205540,0.01407626,0.,-0.0 8884027,-0.05332486,0.,-0.27714378,-0.00280008,0.,0.52390198,0.0029933 0,0.,-0.00493984,0.00299330,0.,0.00493984,-0.00751435,0.,-0.00399907,- 0.46206243,0.,0.,-0.00751435,0.,0.00399907,0.47111887,0.,0.00520993,0. ,0.,0.00520993,0.,0.,-0.01297227,0.,0.,-0.00374604,0.,0.,-0.01297227,0 .,0.,0.01487031,-0.00443259,0.,-0.00760978,0.00443259,0.,-0.00760979,0 .03426261,0.,0.00468016,0.,0.,-0.06680324,-0.03426261,0.,0.00468016,0. ,0.,0.07034009,0.00868984,0.,-0.00500830,-0.23513410,0.,0.15224458,-0. 01573364,0.,0.02046692,-0.00680853,0.,-0.00141274,0.00079656,0.,-0.003 47519,-0.00000717,0.,0.00147665,0.24857100,0.,-0.00383521,0.,0.,-0.026 27692,0.,0.,-0.00803204,0.,0.,0.00615071,0.,0.,0.00759065,0.,0.,0.0022 0022,0.,0.,0.02312223,0.02091825,0.,-0.00345964,0.16154331,0.,-0.19783 253,-0.01276003,0.,0.01256776,-0.00646094,0.,-0.00069827,0.00217370,0. ,-0.00548301,-0.00036564,0.,0.00116120,-0.16467028,0.,0.19365702,-0.23 513410,0.,-0.15224458,0.00868984,0.,0.00500830,0.00079656,0.,0.0034751 9,-0.00680853,0.,0.00141274,-0.01573364,0.,-0.02046692,-0.00000716,0., -0.00147665,-0.00037396,0.,-0.00037836,0.24857101,0.,-0.02627692,0.,0. ,-0.00383521,0.,0.,0.00759065,0.,0.,0.00615071,0.,0.,-0.00803204,0.,0. ,0.00220022,0.,0.,-0.00091964,0.,0.,0.02312223,-0.16154330,0.,-0.19783 253,-0.02091825,0.,-0.00345964,-0.00217370,0.,-0.00548301,0.00646094,0 .,-0.00069827,0.01276003,0.,0.01256776,0.00036564,0.,0.00116120,0.0003 7836,0.,0.00008747,0.16467028,0.,0.19365702\\0.00052673,0.,0.00063255, 0.00052673,0.,-0.00063255,-0.00026590,0.,-0.00011256,0.00002342,0.,0., -0.00026590,0.,0.00011256,0.00002555,0.,0.,-0.00028531,0.,0.00028906,- 0.00028531,0.,-0.00028906\\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 1 minutes 22.6 seconds. File lengths (MBytes): RWF= 366 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:59:02 2019.